diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml
index 216f465568..3ec5fc4cb0 100644
--- a/.github/workflows/compile-msvc.yml
+++ b/.github/workflows/compile-msvc.yml
@@ -3,9 +3,11 @@ name: "Native Windows Compilation and Unit Tests"
 
 on:
   push:
-    branches: [ develop ]
+    branches:
+      - develop
   pull_request:
-    branches: [ $default-branch ]
+    branches:
+      - develop
 
   workflow_dispatch:
 
diff --git a/.github/workflows/coverity.yml b/.github/workflows/coverity.yml
new file mode 100644
index 0000000000..7bda3a071f
--- /dev/null
+++ b/.github/workflows/coverity.yml
@@ -0,0 +1,103 @@
+name: "Run Coverity Scan"
+
+on:
+  schedule:
+    - cron: "0 0 * * FRI"
+
+  workflow_dispatch:
+
+jobs:
+  analyze:
+    name: Analyze
+    if: ${{ github.repository == 'lammps/lammps' }}
+    runs-on: ubuntu-latest
+    container:
+      image: lammps/buildenv:ubuntu20.04
+
+    steps:
+    - name: Checkout repository
+      uses: actions/checkout@v3
+      with:
+        fetch-depth: 2
+
+    - name: Create Build and Download Folder
+      run: mkdir build download
+
+    - name: Cache Coverity
+      id: cache-coverity
+      uses: actions/cache@v3
+      with:
+        path: ./download/
+        key: ${{ runner.os }}-download-${{ hashFiles('**/coverity_tool.*') }}
+
+    - name: Download Coverity if necessary
+      if: steps.cache-coverity.outputs.cache-hit != 'true'
+      working-directory: download
+      run: |
+        wget -nv https://scan.coverity.com/download/linux64 --post-data "token=${{ secrets.COVERITY_TOKEN }}&project=LAMMPS" -O coverity_tool.tgz
+        wget -nv https://scan.coverity.com/download/linux64 --post-data "token=${{ secrets.COVERITY_TOKEN }}&project=LAMMPS&md5=1" -O coverity_tool.md5
+        echo " coverity_tool.tgz" >> coverity_tool.md5
+        md5sum -c coverity_tool.md5
+
+    - name: Setup Coverity
+      run: |
+        tar xzf download/coverity_tool.tgz
+        ln -s cov-analysis-linux64-* coverity
+
+    - name: Configure LAMMPS via CMake
+      shell: bash
+      working-directory: build
+      run: |
+        cmake \
+        -C ../cmake/presets/clang.cmake \
+        -C ../cmake/presets/most.cmake \
+        -C ../cmake/presets/kokkos-openmp.cmake \
+        -D CMAKE_BUILD_TYPE="RelWithDebug" \
+        -D CMAKE_TUNE_FLAGS="-Wall -Wextra -Wno-unused-result" \
+        -D BUILD_MPI=on \
+        -D BUILD_OMP=on \
+        -D BUILD_SHARED_LIBS=on \
+        -D LAMMPS_SIZES=SMALLBIG \
+        -D LAMMPS_EXCEPTIONS=off \
+        -D PKG_MESSAGE=on \
+        -D PKG_MPIIO=on \
+        -D PKG_ATC=on \
+        -D PKG_AWPMD=on \
+        -D PKG_BOCS=on \
+        -D PKG_EFF=on \
+        -D PKG_H5MD=on \
+        -D PKG_INTEL=on \
+        -D PKG_LATBOLTZ=on \
+        -D PKG_MANIFOLD=on \
+        -D PKG_MGPT=on \
+        -D PKG_ML-PACE=on \
+        -D PKG_ML-RANN=on \
+        -D PKG_MOLFILE=on \
+        -D PKG_NETCDF=on \
+        -D PKG_PTM=on \
+        -D PKG_QTB=on \
+        -D PKG_SMTBQ=on \
+        -D PKG_TALLY=on \
+        ../cmake
+
+    - name: Run Coverity Scan
+      shell: bash
+      working-directory: build
+      run: |
+        export PATH=$GITHUB_WORKSPACE/coverity/bin:$PATH
+        cov-build --dir cov-int cmake --build . --parallel 2
+
+    - name: Create tarball with scan results
+      shell: bash
+      working-directory: build
+      run: tar czf lammps.tgz cov-int
+
+    - name: Upload scan result to Coverity
+      shell: bash
+      run: |
+        curl --form token=${{ secrets.COVERITY_TOKEN }} \
+             --form email=${{ secrets.COVERITY_EMAIL }} \
+             --form file=@build/lammps.tgz \
+             --form version=${{ github.sha }} \
+             --form description="LAMMPS automated build" \
+             https://scan.coverity.com/builds?project=LAMMPS
diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index aba0570f2b..2d29eac83e 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -3,9 +3,11 @@ name: "Unittest for MacOS"
 
 on:
   push:
-    branches: [ develop ]
+    branches:
+      - develop
   pull_request:
-    branches: [ $default-branch ]
+    branches:
+      - develop
 
   workflow_dispatch:
 
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index aaa0885072..28c3d6c027 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -376,6 +376,7 @@ pkg_depends(DIELECTRIC EXTRA-PAIR)
 pkg_depends(CG-DNA MOLECULE)
 pkg_depends(CG-DNA ASPHERE)
 pkg_depends(ELECTRODE KSPACE)
+pkg_depends(EXTRA-MOLECULE MOLECULE)
 
 # detect if we may enable OpenMP support by default
 set(BUILD_OMP_DEFAULT OFF)
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 9f624fc007..9b75209e16 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -110,14 +110,16 @@ function(FetchPotentials pkgfolder potfolder)
       math(EXPR plusone "${blank}+1")
       string(SUBSTRING ${line} 0 ${blank} pot)
       string(SUBSTRING ${line} ${plusone} -1 sum)
-      if(EXISTS ${LAMMPS_POTENTIALS_DIR}/${pot})
+      if(EXISTS "${LAMMPS_POTENTIALS_DIR}/${pot}")
         file(MD5 "${LAMMPS_POTENTIALS_DIR}/${pot}" oldsum)
       endif()
       if(NOT sum STREQUAL oldsum)
-        message(STATUS "Checking external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
-        file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}"
+        message(STATUS "Downloading external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
+        string(MD5 TMP_EXT "${CMAKE_BINARY_DIR}")
+        file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}"
           EXPECTED_HASH MD5=${sum} SHOW_PROGRESS)
-        file(COPY "${CMAKE_BINARY_DIR}/${pot}" DESTINATION ${LAMMPS_POTENTIALS_DIR})
+        file(COPY "${CMAKE_BINARY_DIR}/${pot}.${TMP_EXT}" DESTINATION "${LAMMPS_POTENTIALS_DIR}")
+        file(RENAME "${LAMMPS_POTENTIALS_DIR}/${pot}.${TMP_EXT}" "${LAMMPS_POTENTIALS_DIR}/${pot}")
       endif()
     endforeach()
   endif()
diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake
index d873c8f6d1..8f7c87b684 100644
--- a/cmake/Modules/Packages/MDI.cmake
+++ b/cmake/Modules/Packages/MDI.cmake
@@ -8,8 +8,8 @@ option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an al
 
 if(DOWNLOAD_MDI)
   message(STATUS "MDI download requested - we will build our own")
-  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.1.tar.gz" CACHE STRING "URL for MDI tarball")
-  set(MDI_MD5 "f9505fccd4c79301a619f6452dad4ad9" CACHE STRING "MD5 checksum for MDI tarball")
+  set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.11.tar.gz" CACHE STRING "URL for MDI tarball")
+  set(MDI_MD5 "3791fe5081405c14aac07d4687f1cc58" CACHE STRING "MD5 checksum for MDI tarball")
   mark_as_advanced(MDI_URL)
   mark_as_advanced(MDI_MD5)
   enable_language(C)
diff --git a/cmake/presets/clang.cmake b/cmake/presets/clang.cmake
index a0d654ad35..f1964f3e0f 100644
--- a/cmake/presets/clang.cmake
+++ b/cmake/presets/clang.cmake
@@ -3,6 +3,13 @@
 # prefer flang over gfortran, if available
 find_program(CLANG_FORTRAN NAMES flang gfortran f95)
 set(ENV{OMPI_FC} ${CLANG_FORTRAN})
+get_filename_component(_tmp_fc ${CLANG_FORTRAN} NAME)
+if (_tmp_fc STREQUAL "flang")
+  set(FC_STD_VERSION "-std=f2018")
+  set(BUILD_MPI OFF)
+else()
+  set(FC_STD_VERSION "-std=f2003")
+endif()
 
 set(CMAKE_CXX_COMPILER "clang++" CACHE STRING "" FORCE)
 set(CMAKE_C_COMPILER "clang" CACHE STRING "" FORCE)
@@ -10,9 +17,9 @@ set(CMAKE_Fortran_COMPILER ${CLANG_FORTRAN} CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
 set(CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g -std=f2003" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
-set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG -std=f2003" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_DEBUG "-Wall -Wextra -g ${FC_STD_VERSION}" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG ${FC_STD_VERSION}" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_FLAGS_RELEASE "-O3 -DNDEBUG ${FC_STD_VERSION}" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_DEBUG "-Wall -Wextra -g" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_RELWITHDEBINFO "-Wall -Wextra -g -O2 -DNDEBUG" CACHE STRING "" FORCE)
 set(CMAKE_C_FLAGS_RELEASE "-O3 -DNDEBUG" CACHE STRING "" FORCE)
diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst
index 5e309c3ed0..f12cfb7336 100644
--- a/doc/src/Commands_all.rst
+++ b/doc/src/Commands_all.rst
@@ -61,6 +61,7 @@ An alphabetic list of general LAMMPS commands.
    * :doc:`kspace_modify <kspace_modify>`
    * :doc:`kspace_style <kspace_style>`
    * :doc:`label <label>`
+   * :doc:`labelmap <labelmap>`
    * :doc:`lattice <lattice>`
    * :doc:`log <log>`
    * :doc:`mass <mass>`
diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index e230426ab9..ac2d5882fb 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -44,6 +44,7 @@ OPT.
    * :doc:`harmonic (iko) <bond_harmonic>`
    * :doc:`harmonic/shift (o) <bond_harmonic_shift>`
    * :doc:`harmonic/shift/cut (o) <bond_harmonic_shift_cut>`
+   * :doc:`mesocnt <bond_mesocnt>`
    * :doc:`mm3 <bond_mm3>`
    * :doc:`morse (o) <bond_morse>`
    * :doc:`nonlinear (o) <bond_nonlinear>`
@@ -92,6 +93,7 @@ OPT.
    * :doc:`fourier/simple (o) <angle_fourier_simple>`
    * :doc:`gaussian <angle_gaussian>`
    * :doc:`harmonic (iko) <angle_harmonic>`
+   * :doc:`mesocnt <angle_mesocnt>`
    * :doc:`mm3 <angle_mm3>`
    * :doc:`quartic (o) <angle_quartic>`
    * :doc:`spica (o) <angle_spica>`
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index 5ec352e92f..dda23d4a41 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -201,6 +201,7 @@ OPT.
    * :doc:`meam/spline (o) <pair_meam_spline>`
    * :doc:`meam/sw/spline <pair_meam_sw_spline>`
    * :doc:`mesocnt <pair_mesocnt>`
+   * :doc:`mesocnt/viscous <pair_mesocnt>`
    * :doc:`mesont/tpm <pair_mesont_tpm>`
    * :doc:`mgpt <pair_mgpt>`
    * :doc:`mie/cut (g) <pair_mie>`
diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index dd7382a616..7d9e7a46f9 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -175,6 +175,12 @@ and parsing files or arguments.
 .. doxygenfunction:: is_double
    :project: progguide
 
+.. doxygenfunction:: is_id
+   :project: progguide
+
+.. doxygenfunction:: is_type
+   :project: progguide
+
 Potential file functions
 ^^^^^^^^^^^^^^^^^^^^^^^^
 
@@ -208,6 +214,9 @@ Argument processing
 .. doxygenfunction:: parse_gridid
    :project: progguide
 
+.. doxygenfunction:: expand_type
+   :project: progguide
+
 Convenience functions
 ^^^^^^^^^^^^^^^^^^^^^
 
diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst
index 79eccf037b..b2a3c3cafb 100644
--- a/doc/src/Errors_messages.rst
+++ b/doc/src/Errors_messages.rst
@@ -5453,6 +5453,11 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
    Mass command must set a type from 1-N where N is the number of atom
    types.
 
+*Invalid label2type() function syntax in variable formula*
+   The first argument must be a label map kind (atom, bond, angle,
+   dihedral, or improper) and the second argument must be a valid type
+   label that has been assigned to a numeric type.
+
 *Invalid use of library file() function*
    This function is called through the library interface.  This
    error should not occur.  Contact the developers if it does.
@@ -5585,9 +5590,18 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *LJ6 off not supported in pair_style buck/long/coul/long*
    Self-explanatory.
 
+*Label map is incomplete: all types must be assigned a unique type label*
+   For a given type-kind (atom types, bond types, etc.) to be written to
+   the data file, all associated types must be assigned a type label, and
+   each type label can be assigned to only one numeric type.
+
 *Label wasn't found in input script*
    Self-explanatory.
 
+*Labelmap command before simulation box is defined*
+   The labelmap command cannot be used before a read_data,
+   read_restart, or create_box command.
+
 *Lattice orient vectors are not orthogonal*
    The three specified lattice orientation vectors must be mutually
    orthogonal.
@@ -5863,6 +5877,12 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
 *Must not have multiple fixes change box parameter ...*
    Self-explanatory.
 
+*Must read Angle Type Labels before Angles*
+   An Angle Type Labels section of a data file must come before the Angles section.
+
+*Must read Atom Type Labels before Atoms*
+   An Atom Type Labels section of a data file must come before the Atoms section.
+
 *Must read Atoms before Angles*
    The Atoms section of a data file must come before an Angles section.
 
@@ -5893,6 +5913,15 @@ Doc page with :doc:`WARNING messages <Errors_warnings>`
    The Atoms section of a data file must come before a Velocities
    section.
 
+*Must read Bond Type Labels before Bonds*
+   A Bond Type Labels section of a data file must come before the Bonds section.
+
+*Must read Dihedral Type Labels before Dihedrals*
+   An Dihedral Type Labels section of a data file must come before the Dihedrals section.
+
+*Must read Improper Type Labels before Impropers*
+   An Improper Type Labels section of a data file must come before the Impropers section.
+
 *Must re-specify non-restarted pair style (xxx) after read_restart*
    For pair styles, that do not store their settings in a restart file,
    it must be defined with a new 'pair_style' command after read_restart.
@@ -7849,6 +7878,10 @@ keyword to allow for additional bonds to be formed
    Number of local atoms times number of columns must fit in a 32-bit
    integer for dump.
 
+*Topology type exceeds system topology type*
+   The number of bond, angle, etc types exceeds the system setting. See
+   the create_box or read_data command for how to specify these values.
+
 *Tree structure in joint connections*
    Fix poems cannot (yet) work with coupled bodies whose joints connect
    the bodies in a tree structure.
@@ -7873,6 +7906,13 @@ keyword to allow for additional bonds to be formed
 *Two groups cannot be the same in fix spring couple*
    Self-explanatory.
 
+*The %s type label %s is already in use for type %s*
+   For a given type-kind (atom types, bond types, etc.), a given type
+   label can be assigned to only one numeric type.
+
+*Type label string %s for %s type %s is invalid*
+   See the labelmap command documentation for valid type labels.
+
 *Unable to initialize accelerator for use*
    There was a problem initializing an accelerator for the gpu package
 
diff --git a/doc/src/Howto.rst b/doc/src/Howto.rst
index b0e1b7e463..cbf3ef6255 100644
--- a/doc/src/Howto.rst
+++ b/doc/src/Howto.rst
@@ -34,6 +34,7 @@ Settings howto
    :maxdepth: 1
 
    Howto_2d
+   Howto_type_labels
    Howto_triclinic
    Howto_thermostat
    Howto_barostat
diff --git a/doc/src/Howto_type_labels.rst b/doc/src/Howto_type_labels.rst
new file mode 100644
index 0000000000..ec32aff95f
--- /dev/null
+++ b/doc/src/Howto_type_labels.rst
@@ -0,0 +1,126 @@
+Type labels
+===========
+
+.. versionadded:: TBD
+
+Each atom in LAMMPS has an associated numeric atom type. Similarly,
+each bond, angle, dihedral, and improper is assigned a bond type,
+angle type, and so on.  The primary use of these types is to map
+potential (force field) parameters to the interactions of the atom,
+bond, angle, dihedral, and improper.
+
+By default, type values are entered as integers from 1 to Ntypes
+wherever they appear in LAMMPS input or output files.  The total number
+Ntypes for each interaction is "locked in" when the simulation box
+is created.
+
+A recent addition to LAMMPS is the option to use strings - referred
+to as type labels - as an alternative.  Using type labels instead of
+numeric types can be advantageous in various scenarios.  For example,
+type labels can make inputs more readable and generic (i.e. usable through
+the :doc:`include command <include>` for different systems with different
+numerical values assigned to types.  This generality also applies to
+other inputs like data files read by :doc:`read_data <read_data>` or
+molecule template files read by the :doc:`molecule <molecule>`
+command.  See below for a list of other commands that can use
+type labels in different ways.
+
+LAMMPS will *internally* continue to use numeric types, which means
+that many previous restrictions still apply.  For example, the total
+number of types is locked in when creating the simulation box, and
+potential parameters for each type must be provided even if not used
+by any interactions.
+
+A collection of type labels for all type-kinds (atom types, bond types,
+etc.) is stored as a "label map" which is simply a list of numeric types
+and their associated type labels.  Within a type-kind, each type label
+must be unique.  It can be assigned to only one numeric type.  To read
+and write type labels to data files for a given type-kind, *all*
+associated numeric types need have a type label assigned.  Partial
+maps can be saved with the :doc:`labelmap write <labelmap>` command
+and read back with the :doc:`include <include>` command.
+
+Valid type labels can contain most ASCII characters, but cannot start
+with a number, a '#', or a '*'.  Also, labels must not contain whitespace
+characters.  When using the :doc:`labelmap command <labelmap>` in the
+LAMMPS input, if certain characters appear in the type label, such as
+the single (') or double (") quote or the '#' character, the label
+must be put in either double, single, or triple (""") quotes.  Triple
+quotes allow for the most generic type label strings, but they require
+to have a leading and trailing blank space.  When defining type labels
+the blanks will be ignored. Example:
+
+.. code-block:: LAMMPS
+
+   labelmap angle 1 """ C1'-C2"-C3# """
+
+This command will map the string ```C1'-C2"-C3#``` to the angle type 1.
+
+There are two ways to define label maps.  One is via the :doc:`labelmap
+<labelmap>` command.  The other is via the :doc:`read_data <read_data>`
+command.  A data file can have sections such as *Atom Type Labels*, *Bond
+Type Labels*, etc., which assign type labels to numeric types.  The
+label map can be written out to data files by the :doc:`write_data
+<write_data>` command.  This map is also written to and read from
+restart files, by the :doc:`write_restart <write_restart>` and
+:doc:`read_restart <read_restart>` commands.
+
+----------
+
+Use of type labels in LAMMPS input or output
+""""""""""""""""""""""""""""""""""""""""""""
+
+Many LAMMPS input script commands that take a numeric type as an
+argument can use the associated type label instead.  If a type label
+is not defined for a particular numeric type, only its numeric type
+can be used.
+
+This example assigns labels to the atom types, and then uses the type
+labels to redefine the pair coefficients.
+
+.. code-block:: LAMMPS
+
+   pair_coeff 1 2 1.0 1.0              # numeric types
+   labelmap atom 1 C 2 H
+   pair_coeff C H 1.0 1.0              # type labels
+
+Adding support for type labels to various commands is an ongoing
+project.  If an input script command (or a section in a file read by a
+command) allows substituting a type label for a numeric type argument,
+it will be explicitly mentioned in that command's documentation page.
+
+As a temporary measure, input script commands can take advantage of
+variables and how they can be expanded during processing of the input.
+The variables can use functions that will translate type label strings
+to their respective number as defined in the current label map.  See the
+:doc:`variable <variable>` command for details.
+
+For example, here is how the pair_coeff command could be used with
+type labels if it did not yet support them, either with an explicit
+variable command or an implicit variable used in the pair_coeff
+command.
+
+.. code-block:: LAMMPS
+
+   labelmap atom 1 C 2 H
+   variable atom1 equal label2type(atom,C)
+   variable atom2 equal label2type(atom,H)
+   pair_coeff ${atom1} ${atom2} 1.0 1.0
+
+.. code-block:: LAMMPS
+
+   labelmap atom 1 C 2 H
+   pair_coeff $(label2type(atom,C)) $(label2type(atom,H)) 80.0 1.2
+
+----------
+
+Commands that can use label types
+"""""""""""""""""""""""""""""""""
+
+Any workflow that involves reading multiple data files, molecule
+templates or a combination of the two can be streamlined by using type
+labels instead of numeric types, because types are automatically synced
+between the files.  The creation of simulation-ready reaction templates
+for :doc:`fix bond/react <fix_bond_react>` is much simpler when using
+type labels, and results in templates that can be used without
+modification in multiple simulations or different systems.
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 1da162a3c1..4e75c5e94a 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -652,7 +652,7 @@ short-range or long-range interactions.
 * :doc:`pair_style lj/cut/dipole/cut <pair_dipole>`
 * :doc:`pair_style lj/cut/dipole/long <pair_dipole>`
 * :doc:`pair_style lj/long/dipole/long <pair_dipole>`
-* :doc: `angle_style dipole <angle_dipole>`
+* :doc:`angle_style dipole <angle_dipole>`
 * examples/dipole
 
 ----------
@@ -932,6 +932,10 @@ EXTRA-MOLECULE package
 
 Additional bond, angle, dihedral, and improper styles that are less commonly used.
 
+**Install:**
+
+To use this package, also the :ref:`MOLECULE <PKG-MOLECULE>` package needs to be installed.
+
 **Supporting info:**
 
 * src/EXTRA-MOLECULE: filenames -> commands
@@ -1404,7 +1408,7 @@ This package has :ref:`specific installation instructions <machdyn>` on the :doc
 
 * src/MACHDYN: filenames -> commands
 * src/MACHDYN/README
-* doc/PDF/MACHDYN_LAMMPS_userguide.pdf
+* `doc/PDF/MACHDYN_LAMMPS_userguide.pdf <PDF/MACHDYN_LAMMPS_userguide.pdf>`_
 * examples/PACKAGES/machdyn
 * https://www.lammps.org/movies.html#smd
 
@@ -1556,31 +1560,40 @@ MESONT package
 
 **Contents:**
 
-MESONT is a LAMMPS package for simulation of nanomechanics of
-nanotubes (NTs). The model is based on a coarse-grained representation
-of NTs as "flexible cylinders" consisting of a variable number of
+MESONT is a LAMMPS package for simulation of nanomechanics of nanotubes
+(NTs). The model is based on a coarse-grained representation of NTs as
+"flexible cylinders" consisting of a variable number of
 segments. Internal interactions within a NT and the van der Waals
 interaction between the tubes are described by a mesoscopic force field
 designed and parameterized based on the results of atomic-level
 molecular dynamics simulations. The description of the force field is
-provided in the papers listed below. This package contains two
-independent implementations of this model: :doc:`pair_style mesocnt
-<pair_mesocnt>` is a (minimal) C++ implementation, and :doc:`pair_style
-mesont/tpm <pair_mesont_tpm>` is a more general and feature rich
-implementation based on a Fortran library in the ``lib/mesont`` folder.
+provided in the papers listed below.
+
+This package contains two independent implementations of this model:
+:doc:`pair_style mesont/tpm <pair_mesont_tpm>` is the original
+implementation of the model based on a Fortran library in the
+``lib/mesont`` folder. The second implementation is provided by the
+mesocnt styles (:doc:`bond_style mesocnt <bond_mesocnt>`,
+:doc:`angle_style mesocnt <angle_mesocnt>` and :doc:`pair_style mesocnt
+<pair_mesocnt>`).  The mesocnt implementation has the same features as
+the original implementation with the addition of friction, but is
+directly implemented in C++, interfaces more cleanly with general LAMMPS
+functionality, and is typically faster. It also does not require its own
+atom style and can be installed without any external libraries.
 
 **Download of potential files:**
 
-The potential files for these pair styles are *very* large and thus
-are not included in the regular downloaded packages of LAMMPS or the
-git repositories.  Instead, they will be automatically downloaded
-from a web server when the package is installed for the first time.
+The potential files for these pair styles are *very* large and thus are
+not included in the regular downloaded packages of LAMMPS or the git
+repositories.  Instead, they will be automatically downloaded from a web
+server when the package is installed for the first time.
 
 **Authors of the *mesont* styles:**
 
-Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University of Alabama), Leonid V. Zhigilei (University of Virginia)
+Maxim V. Shugaev (University of Virginia), Alexey N. Volkov (University
+of Alabama), Leonid V. Zhigilei (University of Virginia)
 
-**Author of the *mesocnt* pair style:**
+**Author of the *mesocnt* styles:**
 Philipp Kloza (U Cambridge)
 
 **Supporting info:**
@@ -1590,6 +1603,8 @@ Philipp Kloza (U Cambridge)
 * :doc:`atom_style mesont <atom_style>`
 * :doc:`pair_style mesont/tpm <pair_mesont_tpm>`
 * :doc:`compute mesont <compute_mesont>`
+* :doc:`bond_style mesocnt <bond_mesocnt>`
+* :doc:`angle_style mesocnt <angle_mesocnt>`
 * :doc:`pair_style mesocnt <pair_mesocnt>`
 * examples/PACKAGES/mesont
 * tools/mesont
@@ -2692,7 +2707,7 @@ Dynamics, Ernst Mach Institute, Germany).
 
 * src/SPH: filenames -> commands
 * src/SPH/README
-* doc/PDF/SPH_LAMMPS_userguide.pdf
+* `doc/PDF/SPH_LAMMPS_userguide.pdf <PDF/SPH_LAMMPS_userguide.pdf>`_
 * examples/PACKAGES/sph
 * https://www.lammps.org/movies.html#sph
 
diff --git a/doc/src/accel_styles.rst b/doc/src/accel_styles.rst
index 228953335c..11c127794f 100644
--- a/doc/src/accel_styles.rst
+++ b/doc/src/accel_styles.rst
@@ -6,7 +6,7 @@ page.  The accelerated styles take the same arguments and should
 produce the same results, except for round-off and precision issues.
 
 These accelerated styles are part of the GPU, INTEL, KOKKOS,
-OPENMP and OPT packages, respectively.  They are only enabled if
+OPENMP, and OPT packages, respectively.  They are only enabled if
 LAMMPS was built with those packages.  See the :doc:`Build package <Build_package>` page for more info.
 
 You can specify the accelerated styles explicitly in your input script
diff --git a/doc/src/angle_coeff.rst b/doc/src/angle_coeff.rst
index 07048c1432..a9d7d0395b 100644
--- a/doc/src/angle_coeff.rst
+++ b/doc/src/angle_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    angle_coeff N args
 
-* N = angle type (see asterisk form below)
+* N = numeric angle type (see asterisk form below), or type label
 * args = coefficients for one or more angle types
 
 Examples
@@ -22,6 +22,9 @@ Examples
    angle_coeff * 5.0
    angle_coeff 2*10 5.0
 
+   labelmap angle 1 hydroxyl
+   angle_coeff hydroxyl 300.0 107.0
+
 Description
 """""""""""
 
@@ -30,18 +33,24 @@ The number and meaning of the coefficients depends on the angle style.
 Angle coefficients can also be set in the data file read by the
 :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple angle types.  This takes the
-form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of angle types,
-then an asterisk with no numeric values means all types from 1 to N.  A
-leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
 
-Note that using an :doc:`angle_coeff <angle_coeff>` command can override a previous setting
-for the same angle type.  For example, these commands set the coeffs
-for all angle types, then overwrite the coeffs for just angle type 2:
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple angle types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` is the number of angle types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
+
+Note that using an :doc:`angle_coeff <angle_coeff>` command can
+override a previous setting for the same angle type.  For example,
+these commands set the coeffs for all angle types, then overwrite the
+coeffs for just angle type 2:
 
 .. code-block:: LAMMPS
 
@@ -49,11 +58,11 @@ for all angle types, then overwrite the coeffs for just angle type 2:
    angle_coeff 2 50.0 107.0
 
 A line in a data file that specifies angle coefficients uses the exact
-same format as the arguments of the :doc:`angle_coeff <angle_coeff>` command in an input
-script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Angle Coeffs" section of a data file, the line that
-corresponds to the first example above would be listed as
+same format as the arguments of the :doc:`angle_coeff <angle_coeff>`
+command in an input script, except that wild-card asterisks should not
+be used since coefficients for all :math:`N` types must be listed in the
+file.  For example, under the "Angle Coeffs" section of a data file, the
+line that corresponds to the first example above would be listed as
 
 .. parsed-literal::
 
@@ -61,15 +70,14 @@ corresponds to the first example above would be listed as
 
 The :doc:`angle_style class2 <angle_class2>` is an exception to this
 rule, in that an additional argument is used in the input script to
-allow specification of the cross-term coefficients.   See its
-doc page for details.
+allow specification of the cross-term coefficients.  See its doc page
+for details.
 
 ----------
 
 The list of all angle styles defined in LAMMPS is given on the
 :doc:`angle_style <angle_style>` doc page.  They are also listed in more
-compact form on the :ref:`Commands angle <angle>` doc
-page.
+compact form on the :ref:`Commands angle <angle>` doc page.
 
 On either of those pages, click on the style to display the formula it
 computes and its coefficients as specified by the associated
diff --git a/doc/src/angle_mesocnt.rst b/doc/src/angle_mesocnt.rst
new file mode 100644
index 0000000000..94383929f8
--- /dev/null
+++ b/doc/src/angle_mesocnt.rst
@@ -0,0 +1,146 @@
+.. index:: angle_style mesocnt
+
+angle_style mesocnt command
+===========================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   angle_style mesocnt
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   angle_style mesocnt
+   angle_coeff 1 buckling C 10 10 20.0
+   angle_coeff 4 harmonic C 8 4 10.0
+   angle_coeff 2 buckling custom 400.0 50.0 5.0
+   angle_coeff 1 harmonic custom 300.0
+
+Description
+"""""""""""
+
+.. versionadded:: TBD
+
+The *mesocnt* angle style uses the potential
+
+.. math::
+
+   E = K_\text{H} \Delta \theta^2, \qquad |\Delta \theta| < \Delta
+   \theta_\text{B} \\
+   E = K_\text{H} \Delta \theta_\text{B}^2 +
+   K_\text{B} (\Delta \theta - \Delta \theta_\text{B}), \qquad |\Delta
+   \theta| \geq \Delta \theta_\text{B}
+
+where :math:`\Delta \theta = \theta - \pi` is the bending angle of the
+nanotube, :math:`K_\text{H}` and :math:`K_\text{B}` are prefactors for
+the harmonic and linear regime respectively and :math:`\Delta
+\theta_\text{B}` is the buckling angle. Note that the usual 1/2 factor
+for the harmonic potential is included in :math:`K_\text{H}`.
+
+The style implements parameterization presets of :math:`K_\text{H}`,
+:math:`K_\text{B}` and :math:`\Delta \theta_\text{B}` for mesoscopic
+simulations of carbon nanotubes based on the atomistic simulations of
+:ref:`(Srivastava) <Srivastava_2>` and buckling considerations of
+:ref:`(Zhigilei) <Zhigilei1_1>`.
+
+The following coefficients must be defined for each angle type via the
+:doc:`angle_coeff <angle_coeff>` command as in the examples above, or
+in the data file or restart files read by the :doc:`read_data
+<read_data>` or :doc:`read_restart <read_restart>` commands:
+
+* mode = *buckling* or *harmonic*
+* preset = *C* or *custom*
+* additional parameters depending on preset
+
+If mode *harmonic* is chosen, the potential is simply harmonic and
+does not switch to the linear term when the buckling angle is
+reached. In *buckling* mode, the full piecewise potential is used.
+
+Preset *C* is for carbon nanotubes, and the additional parameters are:
+
+* chiral index :math:`n` (unitless)
+* chiral index :math:`m` (unitless)
+* :math:`r_0` (distance)
+
+Here, :math:`r_0` is the equilibrium distance of the bonds included in
+the angle, see :doc:`bond_style mesocnt <bond_mesocnt>`.
+
+In harmonic mode with preset *custom*, the additional parameter is:
+
+* :math:`K_\text{H}` (energy)
+
+Hence, this setting is simply a wrapper for :doc:`bond_style harmonic
+<bond_harmonic>` with an equilibrium angle of 180 degrees.
+
+In harmonic mode with preset *custom*, the additional parameters are:
+
+* :math:`K_\text{H}` (energy)
+* :math:`K_\text{B}` (energy)
+* :math:`\Delta \theta_\text{B}` (degrees)
+
+:math:`\Delta \theta_\text{B}` is specified in degrees, but LAMMPS
+converts it to radians internally; hence :math:`K_\text{H}` is
+effectively energy per radian\^2 and :math:`K_\text{B}` is energy per
+radian.
+
+----------
+
+In *buckling* mode, this angle style adds the *buckled* property to
+all atoms in the simulation, which is an integer flag indicating
+whether the bending angle at a given atom has exceeded :math:`\Delta
+\theta_\text{B}`. It can be accessed as an atomic variable, e.g. for
+custom dump commands, as *i_buckled*.
+
+.. note::
+
+   If the initial state of the simulation contains buckled nanotubes
+   and :doc:`pair_style mesocnt <pair_mesocnt>` is used, the
+   *i_buckled* atomic variable needs to be initialized before the
+   pair_style is defined by doing a *run 0* command straight after the
+   angle_style command. See below for an example.
+
+If CNTs are already buckled at the start of the simulation, this
+script will correctly initialize *i_buckled*:
+
+.. code-block:: LAMMPS
+
+   angle_style mesocnt
+   angle_coeff 1 buckling C 10 10 20.0
+
+   run 0
+
+   pair_style mesocnt 60.0
+   pair_coeff * * C_10_10.mesocnt 1
+
+Restrictions
+""""""""""""
+
+This angle style can only be used if LAMMPS was built with the
+MOLECULE and MESONT packages.  See the :doc:`Build package
+<Build_package>` doc page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`angle_coeff <angle_coeff>`
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _Srivastava_2:
+
+**(Srivastava)** Zhigilei, Wei, Srivastava, Phys. Rev. B 71, 165417
+(2005).
+
+.. _Zhigilei1_1:
+
+**(Zhigilei)** Volkov and Zhigilei, ACS Nano 4, 6187 (2010).
diff --git a/doc/src/angle_style.rst b/doc/src/angle_style.rst
index 5be7bc1a9a..024481ce68 100644
--- a/doc/src/angle_style.rst
+++ b/doc/src/angle_style.rst
@@ -90,6 +90,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist.
 * :doc:`fourier/simple <angle_fourier_simple>` - angle with a single cosine term
 * :doc:`gaussian <angle_gaussian>` - multi-centered Gaussian-based angle potential
 * :doc:`harmonic <angle_harmonic>` - harmonic angle
+* :doc:`mesocnt <angle_mesocnt>` - piecewise harmonic and linear angle for bending-buckling of nanotubes
 * :doc:`mm3 <angle_mm3>` - anharmonic angle
 * :doc:`quartic <angle_quartic>` - angle with cubic and quartic terms
 * :doc:`spica <angle_spica>` - harmonic angle with repulsive SPICA pair style between 1-3 atoms
diff --git a/doc/src/bond_coeff.rst b/doc/src/bond_coeff.rst
index 84a949a018..f5b7f01e38 100644
--- a/doc/src/bond_coeff.rst
+++ b/doc/src/bond_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    bond_coeff N args
 
-* N = bond type (see asterisk form below)
+* N = numeric bond type (see asterisk form below), or type label
 * args = coefficients for one or more bond types
 
 Examples
@@ -21,7 +21,10 @@ Examples
    bond_coeff 5 80.0 1.2
    bond_coeff * 30.0 1.5 1.0 1.0
    bond_coeff 1*4 30.0 1.5 1.0 1.0
-   bond_coeff 1 harmonic 200.0 1.0
+   bond_coeff 1 harmonic 200.0 1.0 (for bond_style hybrid)
+
+   labelmap bond 5 carbonyl
+   bond_coeff carbonyl 80.0 1.2
 
 Description
 """""""""""
@@ -31,14 +34,19 @@ The number and meaning of the coefficients depends on the bond style.
 Bond coefficients can also be set in the data file read by the
 :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple bond types.  This takes the
-form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of bond types,
-then an asterisk with no numeric values means all types from 1 to N.  A
+:math:`N` can be specified in one of several ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple bond types.  This takes the form "\*" or "\*n"
+or "n\*" or "m\*n".  If :math:`N` is the number of bond types, then an
+asterisk with no numeric values means all types from 1 to :math:`N`.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
-asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+asterisk means all types from n to :math:`N` (inclusive).  A middle
+asterisk means all types from m to n (inclusive).
 
 Note that using a bond_coeff command can override a previous setting
 for the same bond type.  For example, these commands set the coeffs
@@ -52,8 +60,8 @@ for all bond types, then overwrite the coeffs for just bond type 2:
 A line in a data file that specifies bond coefficients uses the exact
 same format as the arguments of the bond_coeff command in an input
 script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Bond Coeffs" section of a data file, the line that
+coefficients for all :math:`N` types must be listed in the file.  For
+example, under the "Bond Coeffs" section of a data file, the line that
 corresponds to the first example above would be listed as
 
 .. parsed-literal::
diff --git a/doc/src/bond_mesocnt.rst b/doc/src/bond_mesocnt.rst
new file mode 100644
index 0000000000..4631519440
--- /dev/null
+++ b/doc/src/bond_mesocnt.rst
@@ -0,0 +1,84 @@
+.. index:: bond_style mesocnt
+
+bond_style mesocnt command
+===========================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   bond_style mesocnt
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   bond_style mesocnt
+   bond_coeff 1 C 10 10 20.0
+   bond_coeff 4 custom 800.0 10.0
+
+Description
+"""""""""""
+
+.. versionadded:: TBD
+
+The *mesocnt* bond style is a wrapper for the :doc:`harmonic
+<bond_harmonic>` style, and uses the potential
+
+.. math::
+
+   E = K (r - r_0)^2
+
+where :math:`r_0` is the equilibrium bond distance.  Note that the
+usual 1/2 factor is included in :math:`K`.  The style implements
+parameterization presets of :math:`K` for mesoscopic simulations of
+carbon nanotubes based on the atomistic simulations of
+:ref:`(Srivastava) <Srivastava_1>`.
+
+Other presets can be readily implemented in the future.
+
+The following coefficients must be defined for each bond type via the
+:doc:`bond_coeff <bond_coeff>` command as in the example above, or in
+the data file or restart files read by the :doc:`read_data
+<read_data>` or :doc:`read_restart <read_restart>` commands:
+
+* preset = *C* or *custom*
+* additional parameters depending on preset
+
+Preset *C* is for carbon nanotubes, and the additional parameters are:
+
+* chiral index :math:`n` (unitless)
+* chiral index :math:`m` (unitless)
+* :math:`r_0` (distance)
+
+Preset *custom* is simply a direct wrapper for the :doc:`harmonic
+<bond_harmonic>` style, and the additional parameters are:
+
+* :math:`K` (energy/distance\^2)
+* :math:`r_0` (distance)
+
+Restrictions
+""""""""""""
+
+This bond style can only be used if LAMMPS was built with the MOLECULE
+and MESONT packages.  See the :doc:`Build package <Build_package>`
+page for more info.
+
+Related commands
+""""""""""""""""
+
+:doc:`bond_coeff <bond_coeff>`, :doc:`delete_bonds <delete_bonds>`
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _Srivastava_1:
+
+**(Srivastava)** Zhigilei, Wei and Srivastava, Phys. Rev. B 71, 165417
+(2005).
diff --git a/doc/src/bond_style.rst b/doc/src/bond_style.rst
index 1573a6847b..9197e6c4eb 100644
--- a/doc/src/bond_style.rst
+++ b/doc/src/bond_style.rst
@@ -95,6 +95,7 @@ accelerated styles exist.
 * :doc:`harmonic <bond_harmonic>` - harmonic bond
 * :doc:`harmonic/shift <bond_harmonic_shift>` - shifted harmonic bond
 * :doc:`harmonic/shift/cut <bond_harmonic_shift_cut>` - shifted harmonic bond with a cutoff
+* :doc:`mesocnt <bond_mesocnt>` - Harmonic bond wrapper with parameterization presets for nanotubes
 * :doc:`mm3 <bond_mm3>` - MM3 anharmonic bond
 * :doc:`morse <bond_morse>` - Morse bond
 * :doc:`nonlinear <bond_nonlinear>` - nonlinear bond
diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst
index fdfb6d1d59..ee032bfd9e 100644
--- a/doc/src/commands_list.rst
+++ b/doc/src/commands_list.rst
@@ -56,6 +56,7 @@ Commands
    kspace_modify
    kspace_style
    label
+   labelmap
    lattice
    log
    mass
diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst
index 2e9619062e..71cf4dda72 100644
--- a/doc/src/compute_property_atom.rst
+++ b/doc/src/compute_property_atom.rst
@@ -198,8 +198,8 @@ Related commands
 """"""""""""""""
 
 :doc:`dump custom <dump>`, :doc:`compute reduce <compute_reduce>`,
-:doc::doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk
-:doc:<fix_ave_chunk>`, `fix property/atom <fix_property_atom>`
+:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`,
+:doc:`fix property/atom <fix_property_atom>`
 
 Default
 """""""
diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst
index 08f7e3032e..3b21fbf102 100644
--- a/doc/src/compute_stress_atom.rst
+++ b/doc/src/compute_stress_atom.rst
@@ -222,6 +222,26 @@ result. I.e. the last 2 columns of thermo output will be the same:
    <pair_modify>` command, since those are contributions to the global
    system pressure.
 
+The compute stress/atom can be used in a number of ways.  Here is an
+example to compute a 1-d pressure profile in z-direction across the
+complete simulation box. You will need to adjust the number of bins and the
+selections for time averaging to your specific simulation.  This assumes
+that the dimensions of the simulation cell does not change.
+
+.. code-block:: LAMMPS
+
+   # set number of bins
+   variable nbins index 20
+   variable fraction equal 1.0/v_nbins
+   # define bins as chunks
+   compute cchunk all chunk/atom bin/1d x lower ${fraction} units reduced
+   compute stress all stress/atom NULL
+   # apply conversion to pressure early since we have no variable style for processing chunks
+   variable press atom -(c_stress[1]+c_stress[2]+c_stress[3])/(3.0*vol*${fraction})
+   compute binpress all reduce/chunk cchunk sum v_press
+   fix avg all ave/time 10 40 400 c_binpress mode vector file ave_stress.txt
+
+
 Output info
 """""""""""
 
diff --git a/doc/src/dihedral_coeff.rst b/doc/src/dihedral_coeff.rst
index 782f9c5571..8af6b64a5f 100644
--- a/doc/src/dihedral_coeff.rst
+++ b/doc/src/dihedral_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    dihedral_coeff N args
 
-* N = dihedral type (see asterisk form below)
+* N = numeric dihedral type (see asterisk form below) or alphanumeric type label
 * args = coefficients for one or more dihedral types
 
 Examples
@@ -22,26 +22,35 @@ Examples
    dihedral_coeff * 80.0 1 3 0.5
    dihedral_coeff 2* 80.0 1 3 0.5
 
+   labelmap dihedral 1 backbone
+   dihedral_coeff backbone 80.0 1 3
+
 Description
 """""""""""
 
-Specify the dihedral force field coefficients for one or more dihedral types.
-The number and meaning of the coefficients depends on the dihedral style.
-Dihedral coefficients can also be set in the data file read by the
-:doc:`read_data <read_data>` command or in a restart file.
+Specify the dihedral force field coefficients for one or more dihedral
+types.  The number and meaning of the coefficients depends on the
+dihedral style.  Dihedral coefficients can also be set in the data file
+read by the :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple dihedral types.  This takes the
-form "\*" or "\*n" or "m\*" or "m\*n".  If :math:`N` is the number of dihedral
-types, then an asterisk with no numeric values means all types from 1 to
-:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).  A
-trailing asterisk means all types from m to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be
+an alphanumeric type label, which is a string defined by the
+:doc:`labelmap <labelmap>` command or in a corresponding section of a
+data file read by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple dihedral types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` is the number of dihedral types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
 
 Note that using a dihedral_coeff command can override a previous setting
 for the same dihedral type.  For example, these commands set the coeffs
-for all dihedral types, then overwrite the coeffs for just dihedral type 2:
+for all dihedral types, then overwrite the coeffs for just dihedral type
+2:
 
 .. code-block:: LAMMPS
 
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index faeff9a7ad..1797dffd47 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -56,24 +56,24 @@ dump command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID style N file args
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be dumped
-* style = *atom* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *dcd* or *grid* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
-* N = dump every this many timesteps
+* style = *atom* or *atom/adios* or *atom/gz* or *atom/zstd* or *atom/mpiio* or *cfg* or *cfg/gz* or *cfg/zstd* or *cfg/mpiio* or *cfg/uef* or *custom* or *custom/gz* or *custom/zstd* or *custom/mpiio* or *custom/adios* or *dcd* or *grid* or *h5md* or *image* or *local* or *local/gz* or *local/zstd* or *molfile* or *movie* or *netcdf* or *netcdf/mpiio* or *vtk* or *xtc* or *xyz* or *xyz/gz* or *xyz/zstd* or *xyz/mpiio* or *yaml*
+* N = dump on timesteps which are multiples of N
 * file = name of file to write dump info to
 * args = list of arguments for a particular style
 
   .. parsed-literal::
 
        *atom* args = none
+       *atom/adios* args = none,  discussed on :doc:`dump atom/adios <dump_adios>` page
        *atom/gz* args = none
        *atom/zstd* args = none
        *atom/mpiio* args = none
-       *atom/adios* args = none,  discussed on :doc:`dump atom/adios <dump_adios>` page
        *cfg* args = same as *custom* args, see below
        *cfg/gz* args = same as *custom* args, see below
        *cfg/zstd* args = same as *custom* args, see below
@@ -190,14 +190,15 @@ Examples
 Description
 """""""""""
 
-Dump a snapshot of atom quantities to one or more files every :math:`N`
-timesteps in one of several styles.  The *image* and *movie* styles are
-the exception: the *image* style renders a JPG, PNG, or PPM image file
-of the atom configuration every :math:`N` timesteps while the *movie* style
-combines and compresses them into a movie file; both are discussed in
-detail on the :doc:`dump image <dump_image>` page.  The timesteps on
-which dump output is written can also be controlled by a variable.
-See the :doc:`dump_modify every <dump_modify>` command.
+Dump a snapshot of atom quantities to one or more files once every
+:math:`N` timesteps in one of several styles.  The *image* and *movie*
+styles are the exception: the *image* style renders a JPG, PNG, or PPM
+image file of the atom configuration every :math:`N` timesteps while
+the *movie* style combines and compresses them into a movie file; both
+are discussed in detail on the :doc:`dump image <dump_image>` page.
+The timesteps on which dump output is written can also be controlled
+by a variable.  See the :doc:`dump_modify every <dump_modify>`
+command.
 
 Only information for atoms in the specified group is dumped.  The
 :doc:`dump_modify thresh and region and refresh <dump_modify>` commands
@@ -256,7 +257,7 @@ the compression level in both variants.
 As explained below, the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and
 *xyz/mpiio* styles are identical in command syntax and in the format
 of the dump files they create, to the corresponding styles without
-"mpiio," except the single dump file they produce is written in
+"mpiio", except the single dump file they produce is written in
 parallel via the MPI-IO library.  For the remainder of this page,
 you should thus consider the *atom* and *atom/mpiio* styles (etc.) to
 be inter-changeable.  The one exception is how the filename is
@@ -301,13 +302,13 @@ where xlo,xhi are the maximum extents of the simulation box in the
 :math:`x`-dimension, and similarly for :math:`y` and :math:`z`.  The
 "xx yy zz" terms are six characters that encode the style of boundary for each
 of the six simulation box boundaries (xlo,xhi; ylo,yhi; and zlo,zhi).  Each of
-the six characters is either p (periodic), f (fixed), s (shrink wrap),
-or m (shrink wrapped with a minimum value).  See the
+the six characters is one of *p* (periodic), *f* (fixed), *s* (shrink wrap),
+or *m* (shrink wrapped with a minimum value).  See the
 :doc:`boundary <boundary>` command for details.
 
 For triclinic simulation boxes (non-orthogonal), an orthogonal
 bounding box which encloses the triclinic simulation box is output,
-along with the 3 tilt factors (*xy*, *xz*, *yz*) of the triclinic box,
+along with the three tilt factors (*xy*, *xz*, *yz*) of the triclinic box,
 formatted as follows:
 
 .. parsed-literal::
@@ -346,8 +347,8 @@ added for each atom via dump_modify.
 Style *custom* allows you to specify a list of atom attributes to be
 written to the dump file for each atom.  Possible attributes are
 listed above and will appear in the order specified.  You cannot
-specify a quantity that is not defined for a particular simulation -
-such as *q* for atom style *bond*, since that atom style does not
+specify a quantity that is not defined for a particular simulation---such as
+*q* for atom style *bond*, since that atom style does not
 assign charges.  Dumps occur at the very end of a timestep, so atom
 attributes will include effects due to fixes that are applied during
 the timestep.  An explanation of the possible dump custom attributes
@@ -447,7 +448,7 @@ Below is an example for a YAML format dump created by the following commands.
    dump out all yaml 100 dump.yaml id type x y z vx vy vz ix iy iz
    dump_modify out time yes units yes thermo yes format 1 %5d format "% 10.6e"
 
-The tags "time," "units," and "thermo" are optional and enabled by the
+The tags "time", "units", and "thermo" are optional and enabled by the
 dump_modify command. The list under the "box" tag has three lines for
 orthogonal boxes and four lines for triclinic boxes, where the first three are
 the box boundaries and the fourth the three tilt factors (:math:`xy`,
@@ -499,21 +500,29 @@ popular molecular viewing program.
 
 ----------
 
-Dumps are performed on timesteps that are a multiple of :math:`N` (including
-timestep 0) and on the last timestep of a minimization if the
-minimization converges.  Note that this means a dump will not be
+Dumps are performed on timesteps that are a multiple of :math:`N`
+(including timestep 0) and on the last timestep of a minimization if
+the minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
-if the current timestep is not a multiple of :math:`N`.  This behavior can be
-changed via the :doc:`dump_modify first <dump_modify>` command, which
-can also be useful if the dump command is invoked after a minimization
-ended on an arbitrary timestep.  :math:`N` can be changed between runs by
-using the :doc:`dump_modify every <dump_modify>` command (not allowed
-for *dcd* style).  The :doc:`dump_modify every <dump_modify>` command
-also allows a variable to be used to determine the sequence of
-timesteps on which dump files are written.  In this mode a dump on the
-first timestep of a run will also not be written unless the
+if the current timestep is not a multiple of :math:`N`.  This behavior
+can be changed via the :doc:`dump_modify first <dump_modify>` command,
+which can also be useful if the dump command is invoked after a
+minimization ended on an arbitrary timestep.
+
+The value of :math:`N` can be changed between runs by using the
+:doc:`dump_modify every <dump_modify>` command (not allowed for *dcd*
+style).  The :doc:`dump_modify every <dump_modify>` command also
+allows a variable to be used to determine the sequence of timesteps on
+which dump files are written.  In this mode a dump on the first
+timestep of a run will also not be written unless the
 :doc:`dump_modify first <dump_modify>` command is used.
 
+If you instead want to dump snapshots based on simulation time (in
+time units of the :doc:`units` command), the :doc:`dump_modify
+every/time <dump_modify>` command can be used.  This can be useful
+when the timestep size varies during a simulation run, e.g. by use of
+the :doc:`fix dt/reset <fix_dt_reset>` command.
+
 The specified filename determines how the dump file(s) is written.
 The default is to write one large text file, which is opened when the
 dump command is invoked and closed when an :doc:`undump <undump>`
@@ -559,7 +568,7 @@ package installed, viz.,
    make mpi          # build LAMMPS for your platform
 
 Second, use a dump filename which contains ".mpiio."  Note that it
-does not have to end in ".mpiio," just contain those characters.
+does not have to end in ".mpiio", just contain those characters.
 Unlike MPI-IO restart files, which must be both written and read using
 MPI-IO, the dump files produced by these MPI-IO styles are identical
 in format to the files produced by their non-MPI-IO style
@@ -582,19 +591,19 @@ and have the same binary format as if it were written without MPI-IO.
 
 If the filename ends with ".bin" or ".lammpsbin", the dump file (or
 files, if "\*" or "%" is also used) is written in binary format.  A
-binary dump file will be about the same size as a text version, but
-will typically write out much faster.  Of course, when
-post-processing, you will need to convert it back to text format (see
-the :ref:`binary2txt tool <binary>`) or write your own code to read
-the binary file.  The format of the binary file can be understood by
-looking at the :file:`tools/binary2txt.cpp` file.  This option is only
-available for the *atom* and *custom* styles.
+binary dump file will be about the same size as a text version, but will
+typically write out much faster.  Of course, when post-processing, you
+will need to convert it back to text format (see the :ref:`binary2txt
+tool <binary>`) or write your own code to read the binary file.  The
+format of the binary file can be understood by looking at the
+:file:`tools/binary2txt.cpp` file.  This option is only available for
+the *atom* and *custom* styles.
 
-If the filename ends with ".gz", the dump file (or files, if "\*" or
-"%" is also used) is written in gzipped format.  A gzipped dump file
-will be about :math:`3\times` smaller than the text version, but will
-also take longer to write.  This option is not available for the *dcd*
-and *xtc* styles.
+If the filename ends with ".gz", the dump file (or files, if "\*" or "%"
+is also used) is written in gzipped format.  A gzipped dump file will be
+about :math:`3\times` smaller than the text version, but will also take
+longer to write.  This option is not available for the *dcd* and *xtc*
+styles.
 
 ----------
 
@@ -643,12 +652,12 @@ mass. The quantities *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, and *q* are components
 of atom velocity and force and atomic charge.
 
 There are several options for outputting atom coordinates.  The *x*,
-*y*, and *z* attributes write atom coordinates "unscaled," in the
+*y*, and *z* attributes write atom coordinates "unscaled", in the
 appropriate distance :doc:`units <units>` (:math:`\mathrm{\mathring A}`,
-:math:`\sigma`, etc.).  Use *xs*, *ys*, *zs* if you want the coordinates
-"scaled" to the box size, so that each value is 0.0 to 1.0.  If the simulation
+:math:`\sigma`, etc.).  Use *xs*, *ys*, and *zs* if you want the coordinates
+"scaled" to the box size so that each value is 0.0 to 1.0.  If the simulation
 box is triclinic (tilted), then all atom coords will still be between 0.0 and
-1.0.  The  actual unscaled :math:`(x,y,z)` coordinate is
+1.0.  The actual unscaled :math:`(x,y,z)` coordinate is
 :math:`x_s a + y_s b + z_s c`, where :math:`(a,b,c)` are the non-orthogonal
 vectors of the simulation box edges, as discussed on the
 :doc:`Howto triclinic <Howto_triclinic>` page.
@@ -689,7 +698,7 @@ The *angmomx*, *angmomy*, and *angmomz* attributes are specific to
 finite-size aspherical particles that have an angular momentum.  Only
 the *ellipsoid* atom style defines this quantity.
 
-The *tqx*, *tqy*, *tqz* attributes are for finite-size particles that
+The *tqx*, *tqy*, and *tqz* attributes are for finite-size particles that
 can sustain a rotational torque due to interactions with other
 particles.
 
@@ -728,8 +737,8 @@ If *f_ID* is used as a attribute, then the per-atom vector calculated
 by the fix is printed.  If *f_ID[i]* is used, then :math:`i` must be in the
 range from 1 to :math:`M`, which will print the :math:`i`\ th column of the
 per-atom array with :math:`M` columns calculated by the fix.  See the
-discussion above for how :math:`i` can be specified with a wildcard asterisk to
-effectively specify multiple values.
+discussion above for how :math:`i` can be specified with a wildcard asterisk
+to effectively specify multiple values.
 
 The *v_name* attribute allows per-atom vectors calculated by a
 :doc:`variable <variable>` to be output.  The name in the attribute
diff --git a/doc/src/dump_adios.rst b/doc/src/dump_adios.rst
index 750d697e2c..74ade3670d 100644
--- a/doc/src/dump_adios.rst
+++ b/doc/src/dump_adios.rst
@@ -10,10 +10,9 @@ dump custom/adios command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID atom/adios N file.bp
-
    dump ID group-ID custom/adios N file.bp args
 
 * ID = user-assigned name for the dump
@@ -21,7 +20,7 @@ Syntax
 * adios = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
 * N = dump every this many timesteps
 * file.bp = name of file/stream to write to
-* args = same options as in :doc:`\ *dump custom*\ <dump>` command
+* args = same options as in :doc:`dump custom <dump>` command
 
 Examples
 """"""""
@@ -35,10 +34,10 @@ Examples
 Description
 """""""""""
 
-Dump a snapshot of atom coordinates every N timesteps in the `ADIOS
-<adios_>`_ based "BP" file format, or using different I/O solutions in
+Dump a snapshot of atom coordinates every :math:`N` timesteps in the `ADIOS
+<adios_>`_-based "BP" file format, or using different I/O solutions in
 ADIOS, to a stream that can be read on-line by another program.
-ADIOS-BP files are binary, portable and self-describing.
+ADIOS-BP files are binary, portable, and self-describing.
 
 .. _adios: https://github.com/ornladios/ADIOS2
 
@@ -67,7 +66,7 @@ create a new file at each individual dump.
 Restrictions
 """"""""""""
 
-The number of atoms per snapshot CAN change with the adios style.
+The number of atoms per snapshot **can** change with the adios style.
 When using the ADIOS tool 'bpls' to list the content of a .bp file,
 bpls will print *__* for the size of the output table indicating that
 its size is changing every step.
diff --git a/doc/src/dump_cfg_uef.rst b/doc/src/dump_cfg_uef.rst
index 7e95d8f30d..2d4424ef38 100644
--- a/doc/src/dump_cfg_uef.rst
+++ b/doc/src/dump_cfg_uef.rst
@@ -6,7 +6,7 @@ dump cfg/uef command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID cfg/uef N file mass type xs ys zs args
 
@@ -32,9 +32,8 @@ Description
 
 This command is used to dump atomic coordinates in the
 reference frame of the applied flow field when
-:doc:`fix nvt/uef <fix_nh_uef>` or
-:doc:`fix npt/uef <fix_nh_uef>` or is used. Only the atomic
-coordinates and frame-invariant scalar quantities
+:doc:`fix nvt/uef <fix_nh_uef>` or :doc:`fix npt/uef <fix_nh_uef>` is used.
+Only the atomic coordinates and frame-invariant scalar quantities
 will be in the flow frame. If velocities are selected
 as output, for example, they will not be in the same
 reference frame as the atomic positions.
@@ -43,7 +42,8 @@ Restrictions
 """"""""""""
 
 This fix is part of the UEF package. It is only enabled if LAMMPS
-was built with that package. See the :doc:`Build package <Build_package>` page for more info.
+was built with that package. See the :doc:`Build package <Build_package>`
+page for more info.
 
 This command can only be used when :doc:`fix nvt/uef <fix_nh_uef>`
 or :doc:`fix npt/uef <fix_nh_uef>` is active.
diff --git a/doc/src/dump_image.rst b/doc/src/dump_image.rst
index a243b0b839..257f7a87a8 100644
--- a/doc/src/dump_image.rst
+++ b/doc/src/dump_image.rst
@@ -12,7 +12,7 @@ dump movie command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID style N file color diameter keyword value ...
 
@@ -28,7 +28,7 @@ Syntax
 
   .. parsed-literal::
 
-       *atom* = yes/no = do or do not draw atoms
+       *atom* = *yes* or *no* = do or do not draw atoms
        *adiam* size = numeric value for atom diameter (distance units)
        *bond* values = color width = color and width of bonds
          color = *atom* or *type* or *none*
@@ -68,21 +68,20 @@ Syntax
        *box* values = yes/no diam = draw outline of simulation box
          yes/no = do or do not draw simulation box lines
          diam = diameter of box lines as fraction of shortest box length
-       *axes* values = yes/no length diam = draw xyz axes
-         yes/no = do or do not draw xyz axes lines next to simulation box
+       *axes* values = axes length diam = draw xyz axes
+         axes = *yes* or *no = do or do not draw xyz axes lines next to simulation box
          length = length of axes lines as fraction of respective box lengths
          diam = diameter of axes lines as fraction of shortest box length
-       *subbox* values = yes/no diam = draw outline of processor sub-domains
-         yes/no = do or do not draw sub-domain lines
+       *subbox* values = lines diam = draw outline of processor sub-domains
+         lines = *yes* or *no* = do or do not draw sub-domain lines
          diam = diameter of sub-domain lines as fraction of shortest box length
        *shiny* value = sfactor = shinyness of spheres and cylinders
          sfactor = shinyness of spheres and cylinders from 0.0 to 1.0
-       *ssao* value = yes/no seed dfactor = SSAO depth shading
-         yes/no = turn depth shading on/off
+       *ssao* value = shading seed dfactor = SSAO depth shading
+         shading = *yes* or *no* = turn depth shading on/off
          seed = random # seed (positive integer)
          dfactor = strength of shading from 0.0 to 1.0
 
-
 .. _dump_modify_image:
 
 dump_modify options for dump image/movie
@@ -162,7 +161,7 @@ Examples
 Description
 """""""""""
 
-Dump a high-quality rendered image of the atom configuration every N
+Dump a high-quality rendered image of the atom configuration every :math:`N`
 timesteps and save the images either as a sequence of JPEG or PNG or
 PPM files, or as a single movie file.  The options for this command as
 well as the :doc:`dump_modify <dump_modify>` command control what is
@@ -179,7 +178,7 @@ has been run, using the :doc:`rerun <rerun>` command to read snapshots
 from an existing dump file, and using these dump commands in the rerun
 script to generate the images/movie.
 
-Here are two sample images, rendered as 1024x1024 JPEG files.
+Here are two sample images, rendered as :math:`1024\times 1024` JPEG files.
 
 .. |dump1| image:: img/dump1.jpg
    :width: 48%
@@ -197,8 +196,8 @@ Only atoms in the specified group are rendered in the image.  The
 alter what atoms are included in the image.
 The filename suffix determines whether a JPEG, PNG, or PPM file is
 created with the *image* dump style.  If the suffix is ".jpg" or
-".jpeg", then a `JPEG format <jpeg_format_>`_ file is created, if the
-suffix is ".png", then a `PNG format <png_format_>`_ is created, else
+".jpeg," then a `JPEG format <jpeg_format_>`_ file is created, if the
+suffix is ".png," then a `PNG format <png_format_>`_ is created, else
 a `PPM (aka NETPBM) format <ppm_format_>`_ file is created.
 The JPEG and PNG files are binary; PPM has a text mode header followed
 by binary data. JPEG images have lossy compression, PNG has lossless
@@ -232,22 +231,22 @@ details.
 
 ----------
 
-Dumps are performed on timesteps that are a multiple of N (including
+Dumps are performed on timesteps that are a multiple of :math:`N` (including
 timestep 0) and on the last timestep of a minimization if the
 minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
-if the current timestep is not a multiple of N.  This behavior can be
+if the current timestep is not a multiple of :math:`N`.  This behavior can be
 changed via the :doc:`dump_modify first <dump_modify>` command, which
 can be useful if the dump command is invoked after a minimization
-ended on an arbitrary timestep.  N can be changed between runs by
+ended on an arbitrary timestep. :math:`N` can be changed between runs by
 using the :doc:`dump_modify every <dump_modify>` command.
 
-Dump *image* filenames must contain a wildcard character "\*", so that
+Dump *image* filenames must contain a wildcard character "\*" so that
 one image file per snapshot is written.  The "\*" character is replaced
 with the timestep value.  For example, tmp.dump.\*.jpg becomes
 tmp.dump.0.jpg, tmp.dump.10000.jpg, tmp.dump.20000.jpg, etc.  Note
 that the :doc:`dump_modify pad <dump_modify>` command can be used to
-insure all timestep numbers are the same length (e.g. 00010), which
+insure all timestep numbers are the same length (e.g., 00010), which
 can make it easier to convert a series of images into a movie in the
 correct ordering.
 
@@ -262,7 +261,7 @@ atoms rendered in the image.  They can be any atom attribute defined
 for the :doc:`dump custom <dump>` command, including *type* and
 *element*\ .  This includes per-atom quantities calculated by a
 :doc:`compute <compute>`, :doc:`fix <fix>`, or :doc:`variable <variable>`,
-which are prefixed by "c\_", "f\_", or "v\_" respectively.  Note that the
+which are prefixed by "c\_," "f\_," or "v\_," respectively.  Note that the
 *diameter* setting can be overridden with a numeric value applied to
 all atoms by the optional *adiam* keyword.
 
@@ -277,7 +276,7 @@ to colors is as follows:
 * type 5 = aqua
 * type 6 = cyan
 
-and repeats itself for types > 6.  This mapping can be changed by the
+and repeats itself for types :math:`> 6`.  This mapping can be changed by the
 "dump_modify acolor" command, as described below.
 
 If *type* is specified for the *diameter* setting then the diameter of
@@ -298,18 +297,18 @@ and sizes used by the `AtomEye <atomeye_>`_ visualization package.
 If other atom attributes are used for the *color* or *diameter*
 settings, they are interpreted in the following way.
 
-If "vx", for example, is used as the *color* setting, then the color
+If "vx," for example, is used as the *color* setting, then the color
 of the atom will depend on the x-component of its velocity.  The
 association of a per-atom value with a specific color is determined by
-a "color map", which can be specified via the dump_modify command, as
+a "color map," which can be specified via the dump_modify command, as
 described below.  The basic idea is that the atom-attribute will be
 within a range of values, and every value within the range is mapped
 to a specific color.  Depending on how the color map is defined, that
 mapping can take place via interpolation so that a value of -3.2 is
-halfway between "red" and "blue", or discretely so that the value of
+halfway between "red" and "blue," or discretely so that the value of
 -3.2 is "orange".
 
-If "vx", for example, is used as the *diameter* setting, then the atom
+If "vx," for example, is used as the *diameter* setting, then the atom
 will be rendered using the x-component of its velocity as the
 diameter.  If the per-atom value <= 0.0, them the atom will not be
 drawn.  Note that finite-size spherical particles, as defined by
@@ -773,10 +772,11 @@ the number 5.0 would be used.  But for a fractional map, the number
 The *delta* setting must be specified for all styles, but is only used
 for the sequential style; otherwise the value is ignored.  It
 specifies the bin size to use within the range for assigning
-consecutive colors to.  For example, if the range is from -10.0 to
-10.0 and a *delta* of 1.0 is used, then 20 colors will be assigned to
-the range.  The first will be from -10.0 <= color1 < -9.0, then second
-from -9.0 <= color2 < -8.0, etc.
+consecutive colors to.  For example, if the range is from :math:`-10.0` to
+:math:`10.0` and a *delta* of :math:`1.0` is used, then 20 colors will be
+assigned to the range.  The first will be from
+:math:`-10.0 \le \text{color1} < -9.0`, then second from
+:math:`-9.0 \le color2 < -8.0`, etc.
 
 The *N* setting is how many entries follow.  The format of the entries
 depends on whether the color map style is continuous, discrete or
@@ -793,13 +793,13 @@ as absolute numbers or as fractions (0.0 to 1.0) of the range,
 depending on the "a" or "f" in the style setting for the color map.
 
 Here is how the entries are used to determine the color of an
-individual atom, given the value X of its atom attribute.  X will fall
-between 2 of the entry values.  The color of the atom is linearly
-interpolated (in each of the RGB values) between the 2 colors
-associated with those entries.  For example, if X = -5.0 and the 2
-surrounding entries are "red" at -10.0 and "blue" at 0.0, then the
-atom's color will be halfway between "red" and "blue", which happens
-to be "purple".
+individual atom, given the value :math:`X` of its atom attribute.
+:math:`X` will fall between 2 of the entry values.  The color of the atom is
+linearly interpolated (in each of the RGB values) between the 2 colors
+associated with those entries.  For example, if :math:`X = -5.0` and the two
+surrounding entries are "red" at :math:`-10.0` and "blue" at :math:`0.0`,
+then the atom's color will be halfway between "red" and "blue," which happens
+to be "purple."
 
 For discrete color maps, each entry has a *lo* and *hi* value and a
 *color*\ .  The *lo* and *hi* settings are either numbers within the
@@ -864,20 +864,20 @@ The *bcolor* keyword can be used with the dump image command, with its
 *bond* keyword, when its color setting is *type*, to set the color
 that bonds of each type will be drawn in the image.
 
-The specified *type* should be an integer from 1 to Nbondtypes = the
-number of bond types.  A wildcard asterisk can be used in place of or
+The specified *type* should be an integer from 1 to :math:`N`, where :math:`N`
+is the number of bond types.  A wildcard asterisk can be used in place of or
 in conjunction with the *type* argument to specify a range of bond
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of bond types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
+is the number of bond types, then an asterisk with no numerical values
+means all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
 (inclusive).  A middle asterisk means all types from m to n
 (inclusive).
 
 The specified *color* can be a single color which is any of the 140
 pre-defined colors (see below) or a color name defined by the
 dump_modify color option.  Or it can be two or more colors separated
-by a "/" character, e.g. red/green/blue.  In the former case, that
+by a "/" character (e.g., red/green/blue).  In the former case, that
 color is assigned to all the specified bond types.  In the latter
 case, the list of colors are assigned in a round-robin fashion to each
 of the specified bond types.
@@ -885,13 +885,13 @@ of the specified bond types.
 ----------
 
 The *bdiam* keyword can be used with the dump image command, with its
-*bond* keyword, when its diam setting is *type*, to set the diameter
+*bond* keyword, when its *diam* setting is *type*, to set the diameter
 that bonds of each type will be drawn in the image.  The specified
 *type* should be an integer from 1 to Nbondtypes.  As with the
 *bcolor* keyword, a wildcard asterisk can be used as part of the
 *type* argument to specify a range of bond types.  The specified
 *diam* is the size in whatever distance :doc:`units <units>` you are
-using, e.g. Angstroms.
+using (e.g., Angstroms).
 
 ----------
 
@@ -922,7 +922,7 @@ dump_modify color option.
 ----------
 
 The *color* keyword allows definition of a new color name, in addition
-to the 140-predefined colors (see below), and associates 3
+to the 140-predefined colors (see below), and associates three
 red/green/blue RGB values with that color name.  The color name can
 then be used with any other dump_modify keyword that takes a color
 name as a value.  The RGB values should each be floating point values
@@ -959,15 +959,15 @@ PNG library.
 
 To write *movie* dumps, you must use the -DLAMMPS_FFMPEG switch when
 building LAMMPS and have the FFmpeg executable available on the
-machine where LAMMPS is being run.  Typically it's name is lowercase,
-i.e. ffmpeg.
+machine where LAMMPS is being run.  Typically its name is lowercase
+(i.e., "ffmpeg").
 
 See the :doc:`Build settings <Build_settings>` page for details.
 
 Note that since FFmpeg is run as an external program via a pipe,
 LAMMPS has limited control over its execution and no knowledge about
 errors and warnings printed by it. Those warnings and error messages
-will be printed to the screen only. Due to the way image data is
+will be printed to the screen only. Due to the way image data are
 communicated to FFmpeg, it will often print the message
 
 .. parsed-literal::
@@ -976,7 +976,7 @@ communicated to FFmpeg, it will often print the message
 
 which can be safely ignored. Other warnings
 and errors have to be addressed according to the FFmpeg documentation.
-One known issue is that certain movie file formats (e.g. MPEG level 1
+One known issue is that certain movie file formats (e.g., MPEG level 1
 and 2 format streams) have video bandwidth limits that can be crossed
 when rendering too large of image sizes. Typical warnings look like
 this:
@@ -987,10 +987,9 @@ this:
    [mpeg @ 0x98b5e0] buffer underflow st=0 bufi=281407 size=285018
    [mpeg @ 0x98b5e0] buffer underflow st=0 bufi=283448 size=285018
 
-In this case it is recommended to either reduce the size of the image
-or encode in a different format that is also supported by your copy of
-FFmpeg, and which does not have this limitation (e.g. .avi, .mkv,
-mp4).
+In this case it is recommended either to reduce the size of the image
+or to encode in a different format that is also supported by your copy of
+FFmpeg and which does not have this limitation (e.g., .avi, .mkv, mp4).
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/dump_modify.rst b/doc/src/dump_modify.rst
index d3611e0ba9..3d79ae0101 100644
--- a/doc/src/dump_modify.rst
+++ b/doc/src/dump_modify.rst
@@ -35,10 +35,10 @@ Syntax
        *element* args = E1 E2 ... EN, where N = # of atom types
          E1,...,EN = element name (e.g., C or Fe or Ga)
        *every* arg = N
-         N = dump every this many timesteps
+         N = dump on timesteps which are a multiple of N
          N can be a variable (see below)
        *every/time* arg = Delta
-         Delta = dump every this interval in simulation time (time units)
+         Delta = dump once every Delta interval of simulation time (time units)
          Delta can be a variable (see below)
        *fileper* arg = Np
          Np = write one file for every this many processors
@@ -176,6 +176,31 @@ extra buffering.
 
 ----------
 
+.. versionadded:: 4May2022
+
+The *colname* keyword can be used to change the default header keyword
+for dump styles: *atom*, *custom*, and *cfg* and their compressed, ADIOS,
+and MPIIO variants.  The setting for *ID string* replaces the default
+text with the provided string.  *ID* can be a positive integer when it
+represents the column number counting from the left, a negative integer
+when it represents the column number from the right (i.e. -1 is the last
+column/keyword), or a custom dump keyword (or compute, fix, property, or
+variable reference) and then it replaces the string for that specific
+keyword. For *atom* dump styles only the keywords "id", "type", "x",
+"y", "z", "ix", "iy", "iz" can be accessed via string regardless of
+whether scaled or unwrapped coordinates were enabled or disabled, and
+it always assumes 8 columns for indexing regardless of whether image
+flags are enabled or not.  For dump style *cfg* only changes to the
+"auxiliary" keywords (6th or later keyword) will become visible.
+
+The *colname* keyword can be used multiple times. If multiple *colname*
+settings refer to the same keyword, the last setting has precedence.  A
+setting of *default* clears all previous settings, reverting all values
+to their default names. Using the *scale* or *image* keyword will also
+reset all header keywords to their default values.
+
+----------
+
 The *delay* keyword applies to all dump styles.  No snapshots will be
 output until the specified *Dstep* timestep or later.  Specifying
 *Dstep* < 0 is the same as turning off the delay setting.  This is a
@@ -207,13 +232,10 @@ will be accepted.
 ----------
 
 The *every* keyword can be used with any dump style except the *dcd*
-and *xtc* styles.  It does two things.  It specifies that the interval
-between dump snapshots will be set in timesteps, which is the default
-if the *every* or *every/time* keywords are not used.  See the
-*every/time* keyword for how to specify the interval in simulation
-time, i.e. in time units of the :doc:`units <units>` command.  The
-*every* keyword also sets the interval value, which overrides the dump
-frequency originally specified by the :doc:`dump <dump>` command.
+and *xtc* styles.  It specifies that the output of dump snapshots will
+now be performed on timesteps which are a multiple of a new :math:`N`
+value, This overrides the dump frequency originally specified by the
+:doc:`dump <dump>` command.
 
 The *every* keyword can be specified in one of two ways.  It can be a
 numeric value in which case it must be > 0.  Or it can be an
@@ -273,6 +295,17 @@ in file tmp.times:
 
 ----------
 
+The *every/time* keyword can be used with any dump style except the
+*dcd* and *xtc* styles.  It changes the frequency of dump snapshots
+from being based on the current timestep to being determined by
+elapsed simulation time, i.e. in time units of the :doc:`units
+<units>` command, and specifies *Delta* for the interval between
+snapshots.  This can be useful when the timestep size varies during a
+simulation run, e.g. by use of the :doc:`fix dt/reset <fix_dt_reset>`
+command.  The default is to perform output on timesteps which a
+multiples of specified timestep value :math:`N`; see the *every*
+keyword.
+
 The *every/time* keyword can be used with any dump style except the
 *dcd* and *xtc* styles.  It does two things.  It specifies that the
 interval between dump snapshots will be set in simulation time
@@ -357,7 +390,7 @@ always occur if the current timestep is a multiple of $N$, the
 frequency specified in the :doc:`dump <dump>` command or
 :doc:`dump_modify every <dump_modify>` command, including timestep 0.
 It will also always occur if the current simulation time is a multiple
-of *Delta*, the time interval specified in the doc:`dump_modify
+of *Delta*, the time interval specified in the :doc:`dump_modify
 every/time <dump_modify>` command.
 
 But if this is not the case, a dump snapshot will only be written if
@@ -365,7 +398,7 @@ the setting of this keyword is *yes*\ .  If it is *no*, which is the
 default, then it will not be written.
 
 Note that if the argument to the :doc:`dump_modify every
-<dump_modify>` doc:`dump_modify every/time <dump_modify>` commands is
+<dump_modify>` :doc:`dump_modify every/time <dump_modify>` commands is
 a variable and not a numeric value, then specifying *first yes* is the
 only way to write a dump snapshot on the first timestep after the dump
 command is invoked.
@@ -380,30 +413,6 @@ performed with dump style *xtc*\ .
 
 ----------
 
-.. versionadded:: 4May2022
-
-The *colname* keyword can be used to change the default header keyword
-for dump styles: *atom*, *custom*, and *cfg* and their compressed, ADIOS,
-and MPIIO variants.  The setting for *ID string* replaces the default
-text with the provided string.  *ID* can be a positive integer when it
-represents the column number counting from the left, a negative integer
-when it represents the column number from the right (i.e. -1 is the last
-column/keyword), or a custom dump keyword (or compute, fix, property, or
-variable reference) and then it replaces the string for that specific
-keyword. For *atom* dump styles only the keywords "id", "type", "x",
-"y", "z", "ix", "iy", "iz" can be accessed via string regardless of
-whether scaled or unwrapped coordinates were enabled or disabled, and
-it always assumes 8 columns for indexing regardless of whether image
-flags are enabled or not.  For dump style *cfg* only changes to the
-"auxiliary" keywords (6th or later keyword) will become visible.
-
-The *colname* keyword can be used multiple times. If multiple *colname*
-settings refer to the same keyword, the last setting has precedence.  A
-setting of *default* clears all previous settings, reverting all values
-to their default names.
-
-----------
-
 The *format* keyword can be used to change the default numeric format output
 by the text-based dump styles: *atom*, *local*, *custom*, *cfg*, and
 *xyz* styles, and their MPIIO variants. Only the *line* or *none*
@@ -490,6 +499,8 @@ boundary twice and is really two box lengths to the left of its
 current coordinate.  Note that for dump style *custom* these various
 values can be printed in the dump file by using the appropriate atom
 attributes in the dump command itself.
+Using this keyword will reset all custom header names set with
+*dump_modify colname* to their respective default values.
 
 ----------
 
@@ -663,6 +674,8 @@ value of *yes* means atom coords are written in normalized units from
 (tilted), then all atom coords will still be between 0.0 and 1.0.  A
 value of *no* means they are written in absolute distance units
 (e.g., :math:`\mathrm{\mathring A}` or :math:`\sigma`).
+Using this keyword will reset all custom header names set with
+*dump_modify colname* to their respective default values.
 
 ----------
 
diff --git a/doc/src/dump_vtk.rst b/doc/src/dump_vtk.rst
index 8eec479292..89437bab76 100644
--- a/doc/src/dump_vtk.rst
+++ b/doc/src/dump_vtk.rst
@@ -6,13 +6,13 @@ dump vtk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    dump ID group-ID vtk N file args
 
 * ID = user-assigned name for the dump
 * group-ID = ID of the group of atoms to be dumped
-* vtk = style of dump command (other styles *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
+* vtk = style of dump command (other styles such as *atom* or *cfg* or *dcd* or *xtc* or *xyz* or *local* or *custom* are discussed on the :doc:`dump <dump>` doc page)
 * N = dump every this many timesteps
 * file = name of file to write dump info to
 * args = same as arguments for :doc:`dump_style custom <dump>`
@@ -28,17 +28,18 @@ Examples
 Description
 """""""""""
 
-Dump a snapshot of atom quantities to one or more files every N
+Dump a snapshot of atom quantities to one or more files every :math:`N`
 timesteps in a format readable by the `VTK visualization toolkit <http://www.vtk.org>`_ or other visualization tools that use it,
-e.g. `ParaView <http://www.paraview.org>`_.  The timesteps on which dump
+such as `ParaView <http://www.paraview.org>`_.  The time steps on which dump
 output is written can also be controlled by a variable; see the
 :doc:`dump_modify every <dump_modify>` command for details.
 
 This dump style is similar to :doc:`dump_style custom <dump>` but uses
-the VTK library to write data to VTK simple legacy or XML format
+the VTK library to write data to VTK simple legacy or XML format,
 depending on the filename extension specified for the dump file.  This
 can be either *\*.vtk* for the legacy format or *\*.vtp* and *\*.vtu*,
-respectively, for XML format; see the `VTK homepage <http://www.vtk.org/VTK/img/file-formats.pdf>`_ for a detailed
+respectively, for XML format; see the
+`VTK homepage <http://www.vtk.org/VTK/img/file-formats.pdf>`_ for a detailed
 description of these formats.  Since this naming convention conflicts
 with the way binary output is usually specified (see below), the
 :doc:`dump_modify binary <dump_modify>` command allows setting of a
diff --git a/doc/src/fix_accelerate_cos.rst b/doc/src/fix_accelerate_cos.rst
index 904e853ad8..0b31a88915 100644
--- a/doc/src/fix_accelerate_cos.rst
+++ b/doc/src/fix_accelerate_cos.rst
@@ -6,8 +6,7 @@ fix accelerate/cos command
 Syntax
 """"""
 
-
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID accelerate value
 
@@ -19,7 +18,6 @@ Syntax
 Examples
 """"""""
 
-
 .. code-block:: LAMMPS
 
    fix 1 all accelerate/cos 0.02e-5
@@ -34,8 +32,8 @@ The acceleration is a periodic function along the z-direction:
 
    a_{x}(z) = A \cos \left(\frac{2 \pi z}{l_{z}}\right)
 
-where :math:`A` is the acceleration amplitude, :math:`l_z` is the z-length
-of the simulation box.
+where :math:`A` is the acceleration amplitude, :math:`l_z` is the
+:math:`z`-length of the simulation box.
 At steady state, the acceleration generates a velocity profile:
 
 .. math::
@@ -49,17 +47,18 @@ shear viscosity :math:`\eta` by:
 
    V = \frac{A \rho}{\eta}\left(\frac{l_{z}}{2 \pi}\right)^{2}
 
-
 and it can be obtained from ensemble average of the velocity profile:
 
 .. math::
 
-   V = \frac{\sum_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum_i m_{i}}
+   V = \frac{\sum\limits_i 2 m_{i} v_{i, x} \cos \left(\frac{2 \pi z_i}{l_{z}}\right)}{\sum\limits_i m_{i}},
 
-where :math:`m_i`, :math:`v_{i,x}` and :math:`z_i` are the mass,
-x-component velocity and z coordinate of a particle.
+where :math:`m_i`, :math:`v_{i,x}`, and :math:`z_i` are the mass,
+:math:`x`-component velocity, and :math:`z`-coordinate of a particle,
+respectively.
 
-The velocity amplitude :math:`V` can be calculated with :doc:`compute viscosity/cos <compute_viscosity_cos>`,
+The velocity amplitude :math:`V` can be calculated with
+:doc:`compute viscosity/cos <compute_viscosity_cos>`,
 which enables viscosity calculation with periodic perturbation method,
 as described by :ref:`Hess<Hess2>`.
 Because the applied acceleration drives the system away from equilibration,
@@ -79,15 +78,17 @@ Restart, fix_modify, output, run start/stop, minimize info
 
 No information about this fix is written to binary restart files.
 None of the fix_modify options are relevant to this fix.
-No global or per-atom quantities are stored by this fix for access by various output commands.
-No parameter of this fix can be used with the start/stop keywords of the run command.
+No global or per-atom quantities are stored by this fix for access by various
+output commands.  No parameter of this fix can be used with the start/stop
+keywords of the run command.
 This fix is not invoked during energy minimization.
 
 Restrictions
 """"""""""""
 
 This command is only available when LAMMPS was built with the MISC package.
-Since this fix depends on the z-coordinate of atoms, it cannot be used in 2d simulations.
+Since this fix depends on the :math:`z`-coordinate of atoms, it cannot be used
+in 2d simulations.
 
 Related commands
 """"""""""""""""
@@ -96,10 +97,10 @@ Related commands
 
 Default
 """""""
- none
+none
 
 ----------
 
 .. _Hess2:
 
-**(Hess)** Hess, B. The Journal of Chemical Physics 2002, 116 (1), 209-217.
+**(Hess)** Hess, B. Journal of Chemical Physics 2002, 116 (1), 209--217.
diff --git a/doc/src/fix_acks2_reaxff.rst b/doc/src/fix_acks2_reaxff.rst
index c8804497e7..9f7cc5303d 100644
--- a/doc/src/fix_acks2_reaxff.rst
+++ b/doc/src/fix_acks2_reaxff.rst
@@ -9,7 +9,7 @@ Accelerator Variants: *acks2/reaxff/kk*
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID acks2/reaxff Nevery cutlo cuthi tolerance params args
 
@@ -37,10 +37,10 @@ Examples
 Description
 """""""""""
 
-Perform the atom-condensed Kohn-Sham DFT to second order (ACKS2) charge
+Perform the atom-condensed Kohn--Sham DFT to second order (ACKS2) charge
 equilibration method as described in :ref:`(Verstraelen) <Verstraelen>`.
 ACKS2 impedes unphysical long-range charge transfer sometimes seen with
-QEq (e.g. for dissociation of molecules), at increased computational
+QEq (e.g., for dissociation of molecules), at increased computational
 cost.  It is typically used in conjunction with the ReaxFF force field
 model as implemented in the :doc:`pair_style reaxff <pair_reaxff>`
 command, but it can be used with any potential in LAMMPS, so long as it
@@ -71,7 +71,8 @@ potential in eV, *gamma*, the valence orbital exponent, and *bcut*, the
 bond cutoff distance.  Note that these 4 quantities are also in the
 ReaxFF potential file, except that eta is defined here as twice the eta
 value in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
-of this fix are hard-coded to be A, eV, and electronic charge.
+of this fix are hard-coded to be :math:`\mathrm{\mathring{A}}`, eV, and
+electronic charge.
 
 The optional *maxiter* keyword allows changing the max number
 of iterations in the linear solver. The default value is 200.
@@ -110,7 +111,7 @@ LAMMPS was built with that package. See the :doc:`Build package
 
 This fix does not correctly handle interactions involving multiple
 periodic images of the same atom.  Hence, it should not be used for
-periodic cell dimensions less than 10 angstroms.
+periodic cell dimensions less than :math:`10~\mathrm{\mathring{A}}`.
 
 This fix may be used in combination with :doc:`fix efield <fix_efield>`
 and will apply the external electric field during charge equilibration,
@@ -132,7 +133,7 @@ maxiter 200
 
 .. _O'Hearn:
 
-**(O'Hearn)** O'Hearn, Alperen, Aktulga, SIAM J. Sci. Comput., 42(1), C1-C22 (2020).
+**(O'Hearn)** O'Hearn, Alperen, Aktulga, SIAM J. Sci. Comput., 42(1), C1--C22 (2020).
 
 .. _Verstraelen:
 
diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst
index 625a5b01d0..a782f32331 100644
--- a/doc/src/fix_adapt.rst
+++ b/doc/src/fix_adapt.rst
@@ -6,7 +6,7 @@ fix adapt command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID adapt N attribute args ... keyword value ...
 
@@ -19,24 +19,24 @@ Syntax
   .. parsed-literal::
 
        *pair* args = pstyle pparam I J v_name
-         pstyle = pair style name, e.g. lj/cut
+         pstyle = pair style name (e.g., lj/cut)
          pparam = parameter to adapt over time
          I,J = type pair(s) to set parameter for
          v_name = variable with name that calculates value of pparam
        *bond* args = bstyle bparam I v_name
-         bstyle = bond style name, e.g. harmonic
+         bstyle = bond style name (e.g., harmonic)
          bparam = parameter to adapt over time
          I = type bond to set parameter for
          v_name = variable with name that calculates value of bparam
        *angle* args = astyle aparam I v_name
-         astyle = angle style name, e.g. harmonic
+         astyle = angle style name (e.g., harmonic)
          aparam = parameter to adapt over time
          I = type angle to set parameter for
          v_name = variable with name that calculates value of aparam
        *kspace* arg = v_name
-         v_name = variable with name that calculates scale factor on K-space terms
+         v_name = variable with name that calculates scale factor on :math:`k`-space terms
        *atom* args = atomparam v_name
-         atomparam = parameter to adapt over time
+         atomparam = *charge* or *diameter* or *diameter/disc* = parameter to adapt over time
          v_name = variable with name that calculates value of atomparam
 
 * zero or more keyword/value pairs may be appended
@@ -44,15 +44,15 @@ Syntax
 
   .. parsed-literal::
 
-       *scale* value = *no* or *yes*
-         *no* = the variable value is the new setting
-         *yes* = the variable value multiplies the original setting
-       *reset* value = *no* or *yes*
-         *no* = values will remain altered at the end of a run
-         *yes* = reset altered values to their original values at the end of a run
-       *mass* value = *no* or *yes*
-         *no* = mass is not altered by changes in diameter
-         *yes* = mass is altered by changes in diameter
+     *scale* value = *no* or *yes*
+       *no* = the variable value is the new setting
+       *yes* = the variable value multiplies the original setting
+     *reset* value = *no* or *yes*
+       *no* = values will remain altered at the end of a run
+       *yes* = reset altered values to their original values at the end of a run
+     *mass* value = *no* or *yes*
+       *no* = mass is not altered by changes in diameter
+       *yes* = mass is altered by changes in diameter
 
 Examples
 """"""""
@@ -70,22 +70,22 @@ Examples
 Description
 """""""""""
 
-Change or adapt one or more specific simulation attributes or settings
-over time as a simulation runs.  Pair potential and K-space and atom
-attributes which can be varied by this fix are discussed below.  Many
-other fixes can also be used to time-vary simulation parameters,
-e.g. the "fix deform" command will change the simulation box
-size/shape and the "fix move" command will change atom positions and
-velocities in a prescribed manner.  Also note that many commands allow
-variables as arguments for specific parameters, if described in that
+Change or adapt one or more specific simulation attributes or settings over
+time as a simulation runs.  Pair potential and :math:`k`-space and atom
+attributes which can be varied by this fix are discussed below.  Many other
+fixes can also be used to time-vary simulation parameters (e.g., the
+:doc:`fix deform <fix_deform>` command will change the simulation box
+size/shape and the :doc:`fix move <fix_move>` command will change atom
+positions and velocities in a prescribed manner).  Also note that many commands
+allow variables as arguments for specific parameters, if described in that
 manner on their doc pages.  An equal-style variable can calculate a
-time-dependent quantity, so this is another way to vary a simulation
-parameter over time.
+time-dependent quantity, so this is another way to vary a simulation parameter
+over time.
 
-If *N* is specified as 0, the specified attributes are only changed
+If :math:`N` is specified as 0, the specified attributes are only changed
 once, before the simulation begins.  This is all that is needed if the
-associated variables are not time-dependent.  If *N* > 0, then changes
-are made every *N* steps during the simulation, presumably with a
+associated variables are not time-dependent.  If :math:`N > 0`, then changes
+are made every :math:`N` steps during the simulation, presumably with a
 variable that is time-dependent.
 
 Depending on the value of the *reset* keyword, attributes changed by
@@ -98,9 +98,9 @@ If the *scale* keyword is set to *no*, which is the default, then
 the value of the altered parameter will be whatever the variable
 generates.  If the *scale* keyword is set to *yes*, then the value
 of the altered parameter will be the initial value of that parameter
-multiplied by whatever the variable generates.  I.e. the variable is
+multiplied by whatever the variable generates (i.e., the variable is
 now a "scale factor" applied in (presumably) a time-varying fashion to
-the parameter.
+the parameter).
 
 Note that whether scale is *no* or *yes*, internally, the parameters
 themselves are actually altered by this fix.  Make sure you use the
@@ -120,9 +120,9 @@ The *pstyle* argument is the name of the pair style.  If
 :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used,
 *pstyle* should be a sub-style name.  If there are multiple
 sub-styles using the same pair style, then *pstyle* should be specified
-as "style:N" where N is which instance of the pair style you wish to
-adapt, e.g. the first, second, etc.  For example, *pstyle* could be
-specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2".  The
+as "style:N", where :math:`N` is which instance of the pair style you wish to
+adapt (e.g., the first or second).  For example, *pstyle* could be
+specified as "soft" or "lubricate" or "lj/cut:1" or "lj/cut:2."  The
 *pparam* argument is the name of the parameter to change.  This is the
 current list of pair styles and parameters that can be varied by this
 fix.  See the doc pages for individual pair styles and their energy
@@ -216,45 +216,46 @@ formulas for the meaning of these parameters:
    to this list.  All it typically takes is adding an extract() method to
    the pair\_\*.cpp file associated with the potential.
 
-Some parameters are global settings for the pair style, e.g. the
-viscosity setting "mu" for :doc:`pair_style lubricate <pair_lubricate>`.
-Other parameters apply to atom type pairs within the pair style,
-e.g. the prefactor "a" for :doc:`pair_style soft <pair_soft>`.
+Some parameters are global settings for the pair style (e.g., the
+viscosity setting "mu" for :doc:`pair_style lubricate <pair_lubricate>`).
+Other parameters apply to atom type pairs within the pair style (e.g., the
+prefactor :math:`a` for :doc:`pair_style soft <pair_soft>`).
 
 Note that for many of the potentials, the parameter that can be varied
 is effectively a prefactor on the entire energy expression for the
-potential, e.g. the lj/cut epsilon.  The parameters listed as "scale"
+potential (e.g., the lj/cut epsilon).  The parameters listed as "scale"
 are exactly that, since the energy expression for the
 :doc:`coul/cut <pair_coul>` potential (for example) has no labeled
 prefactor in its formula.  To apply an effective prefactor to some
 potentials, multiple parameters need to be altered.  For example, the
-:doc:`Buckingham potential <pair_buck>` needs both the A and C terms
-altered together.  To scale the Buckingham potential, you should thus
-list the pair style twice, once for A and once for C.
+:doc:`Buckingham potential <pair_buck>` needs both the :math:`A` and
+:math:`C` terms altered together.  To scale the Buckingham potential, you
+should thus list the pair style twice, once for :math:`A` and once for
+:math:`C`.
 
-If a type pair parameter is specified, the *I* and *J* settings should
-be specified to indicate which type pairs to apply it to.  If a global
-parameter is specified, the *I* and *J* settings still need to be
+If a type pair parameter is specified, the :math:`I` and :math:`J` settings
+should be specified to indicate which type pairs to apply it to.  If a global
+parameter is specified, the :math:`I` and :math:`J` settings still need to be
 specified, but are ignored.
 
-Similar to the :doc:`pair_coeff command <pair_coeff>`, I and J can be
-specified in one of two ways.  Explicit numeric values can be used for
-each, as in the first example above.  I <= J is required.  LAMMPS sets
-the coefficients for the symmetric J,I interaction to the same values.
+Similar to the :doc:`pair_coeff command <pair_coeff>`, :math:`I` and :math:`J`
+can be specified in one of two ways.  Explicit numeric values can be used for
+each, as in the first example above.  :math:`I \le J` is required.  LAMMPS sets
+the coefficients for the symmetric :math:`J,I` interaction to the same values.
 
 A wild-card asterisk can be used in place of or in conjunction with
-the I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of atom types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
+the :math:`I,J` arguments to set the coefficients for multiple pairs of atom
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
+is the number of atom types, then an asterisk with no numeric values
+means all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+(inclusive).  Note that only type pairs with :math:`I \le J` are considered; if
+asterisks imply type pairs where :math:`J < I`, they are ignored.
 
-IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay
+IMPORTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay
 <pair_hybrid>` is being used, then the *pstyle* will be a sub-style
-name.  You must specify I,J arguments that correspond to type pair
+name.  You must specify :math:`I,J` arguments that correspond to type pair
 values defined (via the :doc:`pair_coeff <pair_coeff>` command) for
 that sub-style.
 
@@ -289,12 +290,11 @@ given bond type is adapted.
 
 A wild-card asterisk can be used in place of or in conjunction with
 the bond type argument to set the coefficients for multiple bond
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of bond types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
-(inclusive).
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
+is the number of bond types, then an asterisk with no numeric values
+means all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
+(inclusive).  A middle asterisk means all types from m to n (inclusive).
 
 Currently *bond* does not support bond_style hybrid nor bond_style
 hybrid/overlay as bond styles. The bond styles that currently work
@@ -325,12 +325,11 @@ given angle type is adapted.
 
 A wild-card asterisk can be used in place of or in conjunction with
 the angle type argument to set the coefficients for multiple angle
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N =
-the number of angle types, then an asterisk with no numeric values
-means all types from 1 to N.  A leading asterisk means all types from
-1 to n (inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
-(inclusive).
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N`
+is the number of angle types, then an asterisk with no numeric values
+means all types from 1 to :math:`N`.  A leading asterisk means all types from
+1 to n (inclusive).  A trailing asterisk means all types from m to :math:`N`
+(inclusive).  A middle asterisk means all types from m to n (inclusive).
 
 Currently *angle* does not support angle_style hybrid nor angle_style
 hybrid/overlay as angle styles. The angle styles that currently work
@@ -348,7 +347,7 @@ this fix uses to reset theta0 needs to generate values in radians.
 ----------
 
 The *kspace* keyword used the specified variable as a scale factor on
-the energy, forces, virial calculated by whatever K-Space solver is
+the energy, forces, virial calculated by whatever :math:`k`-space solver is
 defined by the :doc:`kspace_style <kspace_style>` command.  If the
 variable has a value of 1.0, then the solver is unaltered.
 
@@ -373,17 +372,17 @@ with equal-style variables.  The new value is assigned to the
 corresponding attribute for all atoms in the fix group.
 
 If the atom parameter is *diameter* and per-atom density and per-atom
-mass are defined for particles (e.g. :doc:`atom_style granular
+mass are defined for particles (e.g., :doc:`atom_style granular
 <atom_style>`), then the mass of each particle is, by default, also
 changed when the diameter changes. The mass is set from the particle
 volume for 3d systems (density is assumed to stay constant). For 2d,
 the default is for LAMMPS to model particles with a radius attribute
 as spheres. However, if the atom parameter is *diameter/disc*, then the
 mass is set from the particle area (the density is assumed to be in
-mass/distance^2 units). The mass of the particle may also be kept constant
-if the *mass* keyword is set to *no*. This can be useful to account for
-diameter changes that do not involve mass changes, e.g., thermal expansion.
-
+mass/distance\ :math:`^2` units). The mass of the particle may also be kept
+constant if the *mass* keyword is set to *no*. This can be useful to account
+for diameter changes that do not involve mass changes (e.g., thermal
+expansion).
 
 For example, these commands would shrink the diameter of all granular
 particles in the "center" group from 1.0 to 0.1 in a linear fashion
@@ -405,11 +404,11 @@ their original values at the end of the last restarted run.
 
 Note that all the parameters changed by this fix are written into a
 restart file in their current changed state.  A new restarted
-simulation does not know their original time=0 values, unless the
+simulation does not know the original time=0 values, unless the
 input script explicitly resets the parameters (after the restart file
-is read), to their original values.
+is read) to the original values.
 
-Also note, that the time-dependent variable(s) used in the restart
+Also note that the time-dependent variable(s) used in the restart
 script should typically be written as a function of time elapsed since
 the original simulation began.
 
@@ -430,8 +429,8 @@ the one used in the original script.
 
 In a restarted run, if the *reset* keyword is set to *yes*, and the
 run ends in this script (as opposed to just writing more restart
-files, parameters will be restored to the values they were at the
-beginning of the run command in the restart script.  Which as
+files), parameters will be restored to the values they were at the
+beginning of the run command in the restart script, which as
 explained above, may or may not be the original values of the
 parameters.  Again, an exception is if the *atom* keyword is being
 used with *reset yes* (in all the runs). In that case, the original
diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst
index affb893117..2f8a1a9475 100644
--- a/doc/src/fix_adapt_fep.rst
+++ b/doc/src/fix_adapt_fep.rst
@@ -6,7 +6,7 @@ fix adapt/fep command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID adapt/fep N attribute args ... keyword value ...
 
@@ -19,7 +19,7 @@ Syntax
   .. parsed-literal::
 
        *pair* args = pstyle pparam I J v_name
-         pstyle = pair style name, e.g. lj/cut
+         pstyle = pair style name (e.g., lj/cut)
          pparam = parameter to adapt over time
          I,J = type pair(s) to set parameter for
          v_name = variable with name that calculates value of pparam
@@ -66,12 +66,12 @@ Change or adapt one or more specific simulation attributes or settings
 over time as a simulation runs.
 
 This is an enhanced version of the :doc:`fix adapt <fix_adapt>` command
-with two differences,
+with two differences:
 
 * It is possible to modify the charges of chosen atom types only,
   instead of scaling all the charges in the system.
-* There is a new option *after* for better compatibility with "fix
-  ave/time".
+* There is a new option *after* for better compatibility with
+  :doc:`fix ave/time <fix_ave_time>`.
 
 This version is suited for free energy calculations using
 :doc:`compute ti <compute_ti>` or :doc:`compute fep <compute_fep>`.
@@ -92,8 +92,8 @@ If the *scale* keyword is set to *no*, then the value the parameter is
 set to will be whatever the variable generates.  If the *scale*
 keyword is set to *yes*, then the value of the altered parameter will
 be the initial value of that parameter multiplied by whatever the
-variable generates.  I.e. the variable is now a "scale factor" applied
-in (presumably) a time-varying fashion to the parameter.  Internally,
+variable generates (i.e., the variable is now a "scale factor" applied
+in (presumably) a time-varying fashion to the parameter).  Internally,
 the parameters themselves are actually altered; make sure you use the
 *reset yes* option if you want the parameters to be restored to their
 initial values after the run.
@@ -115,7 +115,7 @@ overrides the parameters.
 
 The *pstyle* argument is the name of the pair style.  If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is used, *pstyle* should be
 a sub-style name.  For example, *pstyle* could be specified as "soft"
-or "lubricate".  The *pparam* argument is the name of the parameter to
+or "lubricate."  The *pparam* argument is the name of the parameter to
 change.  This is the current list of pair styles and parameters that
 can be varied by this fix.  See the doc pages for individual pair
 styles and their energy formulas for the meaning of these parameters:
@@ -188,7 +188,7 @@ styles and their energy formulas for the meaning of these parameters:
 
 Note that for many of the potentials, the parameter that can be varied
 is effectively a prefactor on the entire energy expression for the
-potential, e.g. the lj/cut epsilon.  The parameters listed as "scale"
+potential (e.g., the lj/cut epsilon).  The parameters listed as "scale"
 are exactly that, since the energy expression for the
 :doc:`coul/cut <pair_coul>` potential (for example) has no labeled
 prefactor in its formula.  To apply an effective prefactor to some
@@ -204,23 +204,23 @@ specified, but are ignored.
 
 Similar to the :doc:`pair_coeff command <pair_coeff>`, I and J can be
 specified in one of two ways.  Explicit numeric values can be used for
-each, as in the first example above.  I <= J is required.  LAMMPS sets
+each, as in the first example above.  :math:`I \le J` is required.  LAMMPS sets
 the coefficients for the symmetric J,I interaction to the same values.
 
 A wild-card asterisk can be used in place of or in conjunction with
-the I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the
-number of atom types, then an asterisk with no numeric values means
-all types from 1 to N.  A leading asterisk means all types from 1 to n
-(inclusive).  A trailing asterisk means all types from n to N
+the :math:`I,J` arguments to set the coefficients for multiple pairs of atom
+types.  This takes the form "\*" or "\*n" or "m\*" or "m\*n."  If :math:`N` is
+the number of atom types, then an asterisk with no numeric values means
+all types from 1 to :math:`N`.  A leading asterisk means all types from 1 to n
+(inclusive).  A trailing asterisk means all types from m to :math:`N`
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+(inclusive).  Note that only type pairs with :math:`I \le J` are considered; if
+asterisks imply type pairs where :math:`J < I`, they are ignored.
 
-IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is being used, then the *pstyle* will
-be a sub-style name.  You must specify I,J arguments that correspond
-to type pair values defined (via the :doc:`pair_coeff <pair_coeff>`
-command) for that sub-style.
+IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay <pair_hybrid>` is
+being used, then the *pstyle* will be a sub-style name.  You must specify
+:math:`I,J` arguments that correspond to type pair values defined (via the
+:doc:`pair_coeff <pair_coeff>` command) for that sub-style.
 
 The *v_name* argument for keyword *pair* is the name of an
 :doc:`equal-style variable <variable>` which will be evaluated each time
@@ -232,8 +232,7 @@ simulation box parameters and timestep and elapsed time.  Thus it is
 easy to specify parameters that change as a function of time or span
 consecutive runs in a continuous fashion.  For the latter, see the
 *start* and *stop* keywords of the :doc:`run <run>` command and the
-*elaplong* keyword of :doc:`thermo_style custom <thermo_style>` for
-details.
+*elaplong* keyword of :doc:`thermo_style custom <thermo_style>` for details.
 
 For example, these commands would change the prefactor coefficient of
 the :doc:`pair_style soft <pair_soft>` potential from 10.0 to 30.0 in a
@@ -247,7 +246,7 @@ linear fashion over the course of a simulation:
 ----------
 
 The *kspace* keyword used the specified variable as a scale factor on
-the energy, forces, virial calculated by whatever K-Space solver is
+the energy, forces, virial calculated by whatever :math:`k`-space solver is
 defined by the :doc:`kspace_style <kspace_style>` command.  If the
 variable has a value of 1.0, then the solver is unaltered.
 
@@ -263,8 +262,8 @@ current list of atom parameters that can be varied by this fix:
 * charge = charge on particle
 * diameter = diameter of particle
 
-The *I* argument indicates which atom types are affected. A wild-card
-asterisk can be used in place of or in conjunction with the I argument
+The :math:`I` argument indicates which atom types are affected. A wild-card
+asterisk can be used in place of or in conjunction with the :math:`I` argument
 to set the coefficients for multiple atom types.
 
 The *v_name* argument of the *atom* keyword is the name of an
@@ -276,9 +275,9 @@ variables.  The new value is assigned to the corresponding attribute
 for all atoms in the fix group.
 
 If the atom parameter is *diameter* and per-atom density and per-atom
-mass are defined for particles (e.g. :doc:`atom_style granular <atom_style>`), then the mass of each particle is also
-changed when the diameter changes (density is assumed to stay
-constant).
+mass are defined for particles (e.g., :doc:`atom_style granular <atom_style>`),
+then the mass of each particle is also changed when the diameter changes
+(density is assumed to stay constant).
 
 For example, these commands would shrink the diameter of all granular
 particles in the "center" group from 1.0 to 0.1 in a linear fashion
@@ -297,11 +296,14 @@ parameters on the outermost rRESPA level.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
+No information about this fix is written to
+:doc:`binary restart files <restart>`.
+None of the :doc:`fix_modify <fix_modify>` options
 are relevant to this fix.  No global or per-atom quantities are stored
 by this fix for access by various :doc:`output commands <Howto_output>`.
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
@@ -310,7 +312,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute fep <compute_fep>`, :doc:`fix adapt <fix_adapt>`, :doc:`compute ti <compute_ti>`, :doc:`pair_style \*/soft <pair_fep_soft>`
+:doc:`compute fep <compute_fep>`, :doc:`fix adapt <fix_adapt>`,
+:doc:`compute ti <compute_ti>`, :doc:`pair_style \*/soft <pair_fep_soft>`
 
 Default
 """""""
diff --git a/doc/src/fix_addforce.rst b/doc/src/fix_addforce.rst
index 15f433f520..8734593b58 100644
--- a/doc/src/fix_addforce.rst
+++ b/doc/src/fix_addforce.rst
@@ -6,7 +6,7 @@ fix addforce command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID addforce fx fy fz keyword value ...
 
@@ -24,7 +24,7 @@ Syntax
   .. parsed-literal::
 
        *every* value = Nevery
-         Nevery = add force every this many timesteps
+         Nevery = add force every this many time steps
        *region* value = region-ID
          region-ID = ID of region atoms must be in to have added force
        *energy* value = v_name
@@ -42,31 +42,31 @@ Examples
 Description
 """""""""""
 
-Add fx,fy,fz to the corresponding component of force for each atom in
-the group.  This command can be used to give an additional push to
+Add :math:`(f_x,f_y,f_z)` to the corresponding component of the force for each
+atom in the group.  This command can be used to give an additional push to
 atoms in a simulation, such as for a simulation of Poiseuille flow in
 a channel.
 
-Any of the 3 quantities defining the force components can be specified
-as an equal-style or atom-style :doc:`variable <variable>`, namely *fx*,
-*fy*, *fz*\ .  If the value is a variable, it should be specified as
-v_name, where name is the variable name.  In this case, the variable
-will be evaluated each timestep, and its value(s) used to determine
-the force component.
+Any of the three quantities defining the force components, namely :math:`f_x`,
+:math:`f_y`, and :math:`f_z`, can be specified as an equal-style or atom-style
+:doc:`variable <variable>`.  If the value is a variable, it should be specified
+as v_name, where name is the variable name.  In this case, the variable
+will be evaluated each time step, and its value(s) will be used to determine
+the force component(s).
 
 Equal-style variables can specify formulas with various mathematical
-functions, and include :doc:`thermo_style <thermo_style>` command
-keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent force field.
+functions and include :doc:`thermo_style <thermo_style>` command
+keywords for the simulation box parameters, time step, and elapsed time.
+Thus, it is easy to specify a time-dependent force field.
 
 Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
-coordinates.  Thus it is easy to specify a spatially-dependent force
+coordinates.  Thus, it is easy to specify a spatially-dependent force
 field with optional time-dependence as well.
 
 If the *every* keyword is used, the *Nevery* setting determines how
 often the forces are applied.  The default value is 1, for every
-timestep.
+time step.
 
 If the *region* keyword is used, the atom must also be in the
 specified geometric :doc:`region <region>` in order to have force added
@@ -83,10 +83,14 @@ potential energy to formulate a self-consistent minimization problem
 (see below).
 
 The *energy* keyword is not allowed if the added force is a constant
-vector F = (fx,fy,fz), with all components defined as numeric
+vector :math:`\vec F = (f_x,f_y,f_z)`, with all components defined as numeric
 constants and not as variables.  This is because LAMMPS can compute
-the energy for each atom directly as E = -x dot F = -(x\*fx + y\*fy +
-z\*fz), so that -Grad(E) = F.
+the energy for each atom directly as
+
+.. math::
+   E = -\vec x \cdot \vec F = -(x f_x + y f_y + z f_z),
+
+so that :math:`-\vec\nabla E = \vec F`.
 
 The *energy* keyword is optional if the added force is defined with
 one or more variables, and if you are performing dynamics via the
@@ -98,16 +102,16 @@ one or more variables, and you are performing energy minimization via
 the "minimize" command.  The keyword specifies the name of an
 atom-style :doc:`variable <variable>` which is used to compute the
 energy of each atom as function of its position.  Like variables used
-for *fx*, *fy*, *fz*, the energy variable is specified as v_name,
-where name is the variable name.
+for :math:`f_x`, :math:`f_y`, :math:`f_z`, the energy variable is specified as
+v_name, where name is the variable name.
 
 Note that when the *energy* keyword is used during an energy
 minimization, you must insure that the formula defined for the
 atom-style :doc:`variable <variable>` is consistent with the force
-variable formulas, i.e. that -Grad(E) = F.  For example, if the force
-were a spring-like F = kx, then the energy formula should be E =
--0.5kx\^2.  If you don't do this correctly, the minimization will not
-converge properly.
+variable formulas (i.e., that :math:`-\vec\nabla E = \vec F`).
+For example, if the force were a spring-like, :math:`\vec F = -k\vec x`, then
+the energy formula should be :math:`E = \frac12 kx^2`.  If you do not do this
+correctly, the minimization will not converge properly.
 
 ----------
 
@@ -128,8 +132,8 @@ the global potential energy of the system as part of
 this fix is :doc:`fix_modify energy no <fix_modify>`.  Note that this
 energy is a fictitious quantity but is needed so that the
 :doc:`minimize <minimize>` command can include the forces added by
-this fix in a consistent manner.  I.e. there is a decrease in
-potential energy when atoms move in the direction of the added force.
+this fix in a consistent manner (i.e., there is a decrease in
+potential energy when atoms move in the direction of the added force).
 
 The :doc:`fix_modify <fix_modify>` *virial* option is supported by
 this fix to add the contribution due to the added forces on atoms to
@@ -144,12 +148,12 @@ fix. This allows to set at which level of the :doc:`r-RESPA
 <run_style>` integrator the fix is adding its forces. Default is the
 outermost level.
 
-This fix computes a global scalar and a global 3-vector of forces,
+This fix computes a global scalar and a global three-vector of forces,
 which can be accessed by various :doc:`output commands
 <Howto_output>`.  The scalar is the potential energy discussed above.
 The vector is the total force on the group of atoms before the forces
 on individual atoms are changed by the fix.  The scalar and vector
-values calculated by this fix are "extensive".
+values calculated by this fix are "extensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
@@ -157,7 +161,7 @@ the :doc:`run <run>` command.
 The forces due to this fix are imposed during an energy minimization,
 invoked by the :doc:`minimize <minimize>` command.  You should not
 specify force components with a variable that has time-dependence for
-use with a minimizer, since the minimizer increments the timestep as
+use with a minimizer, since the minimizer increments the time step as
 the iteration count during the minimization.
 
 .. note::
diff --git a/doc/src/fix_addtorque.rst b/doc/src/fix_addtorque.rst
index 73af4ae571..e90e70a8d3 100644
--- a/doc/src/fix_addtorque.rst
+++ b/doc/src/fix_addtorque.rst
@@ -6,7 +6,7 @@ fix addtorque command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID addtorque Tx Ty Tz
 
@@ -30,13 +30,13 @@ Add a set of forces to each atom in
 the group such that:
 
 * the components of the total torque applied on the group (around its
-  center of mass) are Tx,Ty,Tz
+  center of mass) are :math:`T_x`, :math:`T_y`, and :math:`T_z`
 * the group would move as a rigid body in the absence of other
   forces.
 
 This command can be used to drive a group of atoms into rotation.
 
-Any of the 3 quantities defining the torque components can be specified
+Any of the three quantities defining the torque components can be specified
 as an equal-style :doc:`variable <variable>`, namely *Tx*,
 *Ty*, *Tz*\ .  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
@@ -53,7 +53,8 @@ time.  Thus it is easy to specify a time-dependent torque.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.
 
 The :doc:`fix_modify <fix_modify>` *energy* option is supported by
 this fix to add the potential "energy" inferred by the added torques
@@ -62,8 +63,8 @@ to the global potential energy of the system as part of
 this fix is :doc:`fix_modify energy no <fix_modify>`.  Note that this
 is a fictitious quantity but is needed so that the :doc:`minimize
 <minimize>` command can include the forces added by this fix in a
-consistent manner.  I.e. there is a decrease in potential energy when
-atoms move in the direction of the added forces.
+consistent manner (i.e., there is a decrease in potential energy when
+atoms move in the direction of the added forces).
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by
 this fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
@@ -74,7 +75,7 @@ accessed by various :doc:`output commands <Howto_output>`.  The scalar
 is the potential energy discussed above.  The vector is the total
 torque on the group of atoms before the forces on individual atoms are
 changed by the fix.  The scalar and vector values calculated by this
-fix are "extensive".
+fix are "extensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
@@ -99,9 +100,9 @@ invoked by the :doc:`minimize <minimize>` command.
 Restrictions
 """"""""""""
 
-This fix is part of the EXTRA-FIX package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package
-<Build_package>` page for more info.
+This fix is part of the EXTRA-FIX package.  It is only enabled if LAMMPS was
+built with that package.  See the :doc:`Build package <Build_package>` page for
+more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_amoeba_bitorsion.rst b/doc/src/fix_amoeba_bitorsion.rst
index 74b3aced49..ebfcf7ad40 100644
--- a/doc/src/fix_amoeba_bitorsion.rst
+++ b/doc/src/fix_amoeba_bitorsion.rst
@@ -6,7 +6,7 @@ fix amoeba/bitorsion command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ameoba/bitorsion filename
 
@@ -55,8 +55,8 @@ should have a line like this in its header section:
 
    N bitorsions
 
-where N is the number of bitorsion 5-body interactions.  It should
-also have a section in the body of the data file like this with N
+where :math:`N` is the number of bitorsion 5-body interactions.  It should
+also have a section in the body of the data file like this with :math:`N`
 lines:
 
 .. parsed-literal::
@@ -68,7 +68,7 @@ lines:
           [...]
           N       3     314     315     317      318    330
 
-The first column is an index from 1 to N to enumerate the bitorsion
+The first column is an index from 1 to :math:`N` to enumerate the bitorsion
 5-atom tuples; it is ignored by LAMMPS.  The second column is the
 *type* of the interaction; it is an index into the bitorsion force
 field file.  The remaining 5 columns are the atom IDs of the atoms in
@@ -124,7 +124,7 @@ setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the potential
 energy discussed above.  The scalar value calculated by this fix is
-"extensive".
+"extensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_amoeba_pitorsion.rst b/doc/src/fix_amoeba_pitorsion.rst
index 9653807143..e20324fa0d 100644
--- a/doc/src/fix_amoeba_pitorsion.rst
+++ b/doc/src/fix_amoeba_pitorsion.rst
@@ -6,7 +6,7 @@ fix amoeba/pitorsion command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ameoba/pitorsion
 
@@ -29,14 +29,16 @@ Description
 This command enables 6-body pitorsion interactions to be added to
 simulations which use the AMOEBA and HIPPO force fields.  It matches
 how the Tinker MD code computes its pitorsion interactions for the
-AMOEBA and HIPPO force fields.  See the :doc:`Howto amoeba
-<Howto_amoeba>` doc page for more information about the implementation
-of AMOEBA and HIPPO in LAMMPS.
+AMOEBA and HIPPO force fields.  See the :doc:`Howto amoeba <Howto_amoeba>`
+doc page for more information about the implementation of AMOEBA and HIPPO in
+LAMMPS.
 
 Pitorsion interactions add additional potential energy contributions
-to 6-tuples of atoms IJKLMN which have a bond between atoms K and L,
-where both K and L are additionally bonded to exactly two other atoms.
-Namely K is also bonded to I and J.  And L is also bonded to M and N.
+to 6-tuples of atoms :math:`IJKLMN` that have a bond between atoms
+:math:`K` and :math:`L`, where both :math:`K` and :math:`L` are additionally
+bonded to exactly two other atoms. Namely, :math:`K` is also bonded to
+:math:`I` and :math:`J`, and :math:`L` is also bonded to :math:`M` and
+:math:`N`.
 
 The examples/amoeba directory has a sample input script and data file
 for ubiquitin, which illustrates use of the fix amoeba/pitorsion
@@ -47,7 +49,7 @@ file that contains a listing of pitorsion interactions.
 
 The data file read by the :doc:`read_data <read_data>` command must
 contain the topology of all the pitorsion interactions, similar to the
-topology data for bonds, angles, dihedrals, etc.  Specifically it
+topology data for bonds, angles, dihedrals, etc.  Specifically, it
 should have two lines like these in its header section:
 
 .. parsed-literal::
@@ -55,9 +57,9 @@ should have two lines like these in its header section:
    M pitorsion types
    N pitorsions
 
-where N is the number of pitorsion 5-body interactions and M is the
-number of pitorsion types.  It should also have two sections in the body
-of the data file like these with M and N lines each:
+where :math:`N` is the number of pitorsion 5-body interactions and :math:`M` is
+the number of pitorsion types.  It should also have two sections in the body
+of the data file like these with :math:`M` and :math:`N` lines each:
 
 .. parsed-literal::
 
@@ -77,11 +79,11 @@ of the data file like these with M and N lines each:
           [...]
           N       3     314     315     317      318    330
 
-For PiTorsion Coeffs, the first column is an index from 1 to M to
+For PiTorsion Coeffs, the first column is an index from 1 to :math:`M` to
 enumerate the pitorsion types.  The second column is the single
 prefactor coefficient needed for each type.
 
-For PiTorsions, the first column is an index from 1 to N to enumerate
+For PiTorsions, the first column is an index from 1 to :math:`N` to enumerate
 the pitorsion 5-atom tuples; it is ignored by LAMMPS.  The second
 column is the "type" of the interaction; it is an index into the
 PiTorsion Coeffs.  The remaining 5 columns are the atom IDs of the
@@ -90,8 +92,8 @@ atoms in the two 4-atom dihedrals that overlap to create the pitorsion
 
 Note that the *pitorsion types* and *pitorsions* and *PiTorsion
 Coeffs* and *PiTorsions* keywords for the header and body sections of
-the data file match those specified in the :doc:`read_data
-<read_data>` command following the data file name.
+the data file match those specified in the :doc:`read_data <read_data>`
+command following the data file name.
 
 The data file should be generated by using the
 tools/tinker/tinker2lmp.py conversion script which creates a LAMMPS
@@ -136,7 +138,7 @@ setting for this fix is :doc:`fix_modify virial yes <fix_modify>`.
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the potential
 energy discussed above.  The scalar value calculated by this fix is
-"extensive".
+"extensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
@@ -161,8 +163,8 @@ Restrictions
 """"""""""""
 
 To function as expected this fix command must be issued *before* a
-:doc:`read_data <read_data>` command but *after* a :doc:`read_restart
-<read_restart>` command.
+:doc:`read_data <read_data>` command but *after* a
+:doc:`read_restart <read_restart>` command.
 
 This fix can only be used if LAMMPS was built with the AMOEBA package.
 See the :doc:`Build package <Build_package>` page for more info.
diff --git a/doc/src/fix_append_atoms.rst b/doc/src/fix_append_atoms.rst
index c175fa429f..7c52d9b431 100644
--- a/doc/src/fix_append_atoms.rst
+++ b/doc/src/fix_append_atoms.rst
@@ -6,7 +6,7 @@ fix append/atoms command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID append/atoms face ... keyword value ...
 
@@ -66,7 +66,7 @@ specific basis atoms as they are created.  See the
 defined for the unit cell of the lattice.  By default, all created
 atoms are assigned type = 1 unless this keyword specifies differently.
 
-The *size* keyword defines the size in z of the chunk of material to
+The *size* keyword defines the size in :math:`z` of the chunk of material to
 be added.
 
 The *random* keyword will give the atoms random displacements around
@@ -79,7 +79,8 @@ measured from zhi and is set with the *extent* argument.
 The *units* keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant is used.
 A *box* value selects standard distance units as defined by the
-:doc:`units <units>` command, e.g. Angstroms for units = real or metal.
+:doc:`units <units>` command (e.g., :math:`\mathrm{\mathring A}`
+for units = real or metal.
 A *lattice* value means the distance units are in lattice spacings.
 The :doc:`lattice <lattice>` command must have been previously used to
 define the lattice spacings.
@@ -89,17 +90,21 @@ define the lattice spacings.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
+No information about this fix is written to
+:doc:`binary restart files <restart>`.  None of the
+:doc:`fix_modify <fix_modify>` options
 are relevant to this fix.  No global or per-atom quantities are stored
 by this fix for access by various :doc:`output commands <Howto_output>`.
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
 
 This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package. See the
+:doc:`Build package <Build_package>` page for more info.
 
 The boundary on which atoms are added with append/atoms must be
 shrink/minimum.  The opposite boundary may be any boundary type other
diff --git a/doc/src/fix_atc.rst b/doc/src/fix_atc.rst
index 6095f4fa87..0aa91dbc6f 100644
--- a/doc/src/fix_atc.rst
+++ b/doc/src/fix_atc.rst
@@ -6,7 +6,7 @@ fix atc command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix <fixID> <group> atc <type> <parameter_file>
 
@@ -40,8 +40,8 @@ This fix is the beginning to creating a coupled FE/MD simulation and/or
 an on-the-fly estimation of continuum fields. The coupled versions of
 this fix do Verlet integration and the post-processing does not. After
 instantiating this fix, several other fix_modify commands will be
-needed to set up the problem, e.g. define the finite element mesh and
-prescribe initial and boundary conditions.
+needed to set up the problem (i.e., define the finite element mesh and
+prescribe initial and boundary conditions).
 
 .. image:: JPG/atc_nanotube.jpg
    :align: center
@@ -135,7 +135,7 @@ fix are listed below.
 
 This fix computes a global scalar which can be accessed by various
 :doc:`output commands <Howto_output>`.  The scalar is the energy
-discussed in the previous paragraph.  The scalar value is "extensive".
+discussed in the previous paragraph.  The scalar value is "extensive."
 
 No parameter of this fix can be used with the
 *start/stop* keywords of the :doc:`run <run>` command.  This fix is not
@@ -147,7 +147,7 @@ Restrictions
 Thermal and two_temperature (coupling) types use a Verlet
 time-integration algorithm. The hardy type does not contain its own
 time-integrator and must be used with a separate fix that does contain
-one, e.g. nve, nvt, etc. In addition, currently:
+one (e.g., nve, nvt). In addition, currently:
 
 * the coupling is restricted to thermal physics
 * the FE computations are done in serial on each processor.
@@ -159,8 +159,8 @@ Related commands
 
 After specifying this fix in your input script, several
 :doc:`fix_modify AtC <fix_modify>` commands are used to setup the
-problem, e.g. define the finite element mesh and prescribe initial and
-boundary conditions.  Each of these options has its own doc page.
+problem (e.g., define the finite element mesh and prescribe initial and
+boundary conditions).  Each of these options has its own doc page.
 
 *fix_modify* commands for setup:
 
@@ -311,6 +311,6 @@ and Computation (2011), 7:1736.
 as a field variable from molecular dynamics simulations." Journal of
 Chemical Physics (2013), 139:054115.
 
-Please refer to the standard finite element (FE) texts, e.g. T.J.R
-Hughes " The finite element method ", Dover 2003, for the basics of FE
-simulation.
+Please refer to the standard finite element (FE) texts (e.g., T.J.R.
+Hughes, *The Finite Element Method,* Dover 2003) for the basics of FE
+simulations.
diff --git a/doc/src/fix_atom_swap.rst b/doc/src/fix_atom_swap.rst
index 8a81e32818..d6779925a5 100644
--- a/doc/src/fix_atom_swap.rst
+++ b/doc/src/fix_atom_swap.rst
@@ -6,7 +6,7 @@ fix atom/swap command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID atom/swap N X seed T keyword values ...
 
@@ -45,10 +45,10 @@ Description
 """""""""""
 
 This fix performs Monte Carlo swaps of atoms of one given atom type
-with atoms of the other given atom types. The specified T is used in
+with atoms of the other given atom types. The specified :math:`T` is used in
 the Metropolis criterion dictating swap probabilities.
 
-Perform X swaps of atoms of one type with atoms of another type
+Perform :math:`X` swaps of atoms of one type with atoms of another type
 according to a Monte Carlo probability. Swap candidates must be in the
 fix group, must be in the region (if specified), and must be of one of
 the listed types. Swaps are attempted between candidates that are
@@ -57,7 +57,7 @@ atoms. Swaps are not attempted between atoms of the same type since
 nothing would happen.
 
 All atoms in the simulation domain can be moved using regular time
-integration displacements, e.g. via :doc:`fix nvt <fix_nh>`, resulting
+integration displacements (e.g., via :doc:`fix nvt <fix_nh>`), resulting
 in a hybrid MC+MD simulation. A smaller-than-usual timestep size may
 be needed when running such a hybrid simulation, especially if the
 swapped atoms are not well equilibrated.
@@ -83,9 +83,8 @@ canonical ensemble, the composition of the system can change. Note
 that when using *semi-grand*, atoms in the fix group whose type is not
 listed in the *types* keyword are ineligible for attempted
 conversion. An attempt is made to switch the selected atom (if
-eligible) to one of the other listed types with equal
-probability. Acceptance of each attempt depends upon the Metropolis
-criterion.
+eligible) to one of the other listed types with equal probability.
+Acceptance of each attempt depends upon the Metropolis criterion.
 
 The *mu* keyword allows users to specify chemical potentials. This is
 required and allowed only when using *semi-grand*\ .  All chemical
@@ -97,8 +96,8 @@ amount will have no effect on the simulation.
 
 This command may optionally use the *region* keyword to define swap
 volume.  The specified region must have been previously defined with a
-:doc:`region <region>` command.  It must be defined with side = *in*\
-.  Swap attempts occur only between atoms that are both within the
+:doc:`region <region>` command.  It must be defined with side = *in*\ .
+Swap attempts occur only between atoms that are both within the
 specified region. Swaps are not otherwise attempted.
 
 You should ensure you do not swap atoms belonging to a molecule, or
@@ -123,7 +122,7 @@ Since this fix computes total potential energies before and after
 proposed swaps, so even complicated potential energy calculations are
 OK, including the following:
 
-* long-range electrostatics (kspace)
+* long-range electrostatics (:math:`k`-space)
 * many body pair styles
 * hybrid pair styles
 * eam pair styles
@@ -137,7 +136,7 @@ include: :doc:`efield <fix_efield>`, :doc:`gravity <fix_gravity>`,
 <fix_temp_berendsen>`, :doc:`temp/rescale <fix_temp_rescale>`, and
 :doc:`wall fixes <fix_wall>`.  For that energy to be included in the
 total potential energy of the system (the quantity used when
-performing GCMC moves), you MUST enable the :doc:`fix_modify
+performing GCMC moves), you **must** enable the :doc:`fix_modify
 <fix_modify>` *energy* option for that fix.  The doc pages for
 individual :doc:`fix <fix>` commands specify if this should be done.
 
@@ -147,7 +146,7 @@ Restart, fix_modify, output, run start/stop, minimize info
 This fix writes the state of the fix to :doc:`binary restart files
 <restart>`.  This includes information about the random number
 generator seed, the next timestep for MC exchanges, the number of
-exchange attempts and successes etc.  See the :doc:`read_restart
+exchange attempts and successes, etc.  See the :doc:`read_restart
 <read_restart>` command for info on how to re-specify a fix in an
 input script that reads a restart file, so that the operation of the
 fix continues in an uninterrupted fashion.
@@ -168,7 +167,7 @@ the following global cumulative quantities:
 * 1 = swap attempts
 * 2 = swap accepts
 
-The vector values calculated by this fix are "extensive".
+The vector values calculated by this fix are "extensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.  This fix is not invoked during
diff --git a/doc/src/fix_ave_atom.rst b/doc/src/fix_ave_atom.rst
index 7719dfa7e1..711aa653e4 100644
--- a/doc/src/fix_ave_atom.rst
+++ b/doc/src/fix_ave_atom.rst
@@ -6,7 +6,7 @@ fix ave/atom command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/atom Nevery Nrepeat Nfreq value1 value2 ...
 
@@ -15,8 +15,8 @@ Syntax
 * Nevery = use input values every this many timesteps
 * Nrepeat = # of times to use input values for calculating averages
 * Nfreq = calculate averages every this many timesteps
-  one or more input values can be listed
-* value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[i], f_ID, f_ID[i], v_name
+* one or more input values can be listed
+* value = *x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, c_ID, c_ID[i], f_ID, f_ID[i], v_name
 
   .. parsed-literal::
 
@@ -41,7 +41,9 @@ Description
 
 Use one or more per-atom vectors as inputs every few timesteps, and
 average them atom by atom over longer timescales.  The resulting
-per-atom averages can be used by other :doc:`output commands <Howto_output>` such as the :doc:`fix ave/chunk <fix_ave_chunk>` or :doc:`dump custom <dump>` commands.
+per-atom averages can be used by other :doc:`output commands <Howto_output>`
+such as the :doc:`fix ave/chunk <fix_ave_chunk>` or :doc:`dump custom <dump>`
+commands.
 
 The group specified with the command means only atoms within the group
 have their averages computed.  Results are set to 0.0 for atoms not in
@@ -53,7 +55,8 @@ component) or can be the result of a :doc:`compute <compute>` or
 :doc:`variable <variable>`.  In the latter cases, the compute, fix, or
 variable must produce a per-atom vector, not a global quantity or
 local quantity.  If you wish to time-average global quantities from a
-compute, fix, or variable, then see the :doc:`fix ave/time <fix_ave_time>` command.
+compute, fix, or variable, then see the :doc:`fix ave/time <fix_ave_time>`
+command.
 
 Each per-atom value of each input vector is averaged independently.
 
@@ -66,18 +69,18 @@ per-atom vectors.
 
 Note that for values from a compute or fix, the bracketed index I can
 be specified using a wildcard asterisk with the index to effectively
-specify multiple values.  This takes the form "\*" or "\*n" or "n\*" or
-"m\*n".  If N = the size of the vector (for *mode* = scalar) or the
+specify multiple values.  This takes the form "\*" or "\*n" or "m\*" or
+"m\*n."  If :math:`N` is the size of the vector (for *mode* = scalar) or the
 number of columns in the array (for *mode* = vector), then an asterisk
-with no numeric values means all indices from 1 to N.  A leading
+with no numeric values means all indices from 1 to :math:`N`.  A leading
 asterisk means all indices from 1 to n (inclusive).  A trailing
-asterisk means all indices from n to N (inclusive).  A middle asterisk
+asterisk means all indices from m to :math:`N` (inclusive).  A middle asterisk
 means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
-had been listed one by one.  E.g. these 2 fix ave/atom commands are
+had been listed one by one.  For example, these two fix ave/atom commands are
 equivalent, since the :doc:`compute stress/atom <compute_stress_atom>`
-command creates a per-atom array with 6 columns:
+command creates a per-atom array with six columns:
 
 .. code-block:: LAMMPS
 
@@ -89,61 +92,66 @@ command creates a per-atom array with 6 columns:
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used in order to contribute to the
-average.  The final averaged quantities are generated on timesteps
-that are a multiple of *Nfreq*\ .  The average is over *Nrepeat*
-quantities, computed in the preceding portion of the simulation every
-*Nevery* timesteps.  *Nfreq* must be a multiple of *Nevery* and
-*Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the timesteps
-contributing to the average value cannot overlap,
-i.e. Nrepeat\*Nevery can not exceed Nfreq.
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what timesteps the input values will be used in order to
+contribute to the average.  The final averaged quantities are generated on
+timesteps that are a multiple of :math:`N_\text{freq}`\ .  The average is over
+:math:`N_\text{repeat}` quantities, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` timesteps.  :math:`N_\text{freq}` must
+be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be
+non-zero even if :math:`N_\text{repeat}` is 1.  Also, the timesteps
+contributing to the average value cannot overlap; that is,
+:math:`N_\text{repeat} N_\text{every}` cannot exceed :math:`N_\text{freq}`.
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
-timesteps 90,92,94,96,98,100 will be used to compute the final average
-on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
-timestep 200, etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on timesteps 90, 92, 94, 96, 98, and 100
+will be used to compute the final average on time step 100.  Similarly for
+timesteps 190, 192, 194, 196, 198, and 200 on time step 200, etc.
 
 ----------
 
-The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
-self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
-an input value from that compute.
+The atom attribute values (*x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, and
+*fz*) are self-explanatory.  Note that other atom attributes can be used as
+inputs to this fix by using the
+:doc:`compute property/atom <compute_property_atom>` command and then
+specifying an input value from that compute.
 
 .. note::
 
-   The x,y,z attributes are values that are re-wrapped inside the
-   periodic box whenever an atom crosses a periodic boundary.  Thus if
-   you time average an atom that spends half its time on either side of
+   The *x*\ , *y*\ , and *z* attributes are values that are re-wrapped inside
+   the periodic box whenever an atom crosses a periodic boundary.  Thus, if
+   you time-average an atom that spends half of its time on either side of
    the periodic box, you will get a value in the middle of the box.  If
    this is not what you want, consider averaging unwrapped coordinates,
-   which can be provided by the :doc:`compute property/atom <compute_property_atom>` command via its xu,yu,zu
-   attributes.
+   which can be provided by the
+   :doc:`compute property/atom <compute_property_atom>`
+   command via its *xu*, *yu*, and *zu* attributes.
 
-If a value begins with "c\_", a compute ID must follow which has been
+If a value begins with "c\_," a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the per-atom vector calculated by the compute is used.  If a
-bracketed term containing an index I is appended, the Ith column of
-the per-atom array calculated by the compute is used.  Users can also
-write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.  See the discussion above for how I can
-be specified with a wildcard asterisk to effectively specify multiple
-values.
+bracketed term containing an index :math:`I` is appended, the
+:math:`I^\text{th}` column of the per-atom array calculated by the compute is
+used.  Users can also write code for their own compute styles and
+:doc:`add them to LAMMPS <Modify>`.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
-If a value begins with "f\_", a fix ID must follow which has been
-previously defined in the input script.  If no bracketed term is
-appended, the per-atom vector calculated by the fix is used.  If a
-bracketed term containing an index I is appended, the Ith column of
-the per-atom array calculated by the fix is used.  Note that some
-fixes only produce their values on certain timesteps, which must be
-compatible with *Nevery*, else an error will result.  Users can also
-write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.  See the discussion above for how I can be
-specified with a wildcard asterisk to effectively specify multiple
-values.
+If a value begins with "f\_," a fix ID must follow which has been previously
+defined in the input script.  If no bracketed term is appended, the per-atom
+vector calculated by the fix is used.  If a bracketed term containing an index
+:math:`I` is appended, the :math:`I^\text{th}` column of the per-atom array
+calculated by the fix is used.  Note that some fixes only produce their values
+on certain timesteps, which must be compatible with :math:`N_\text{every}`,
+else an error will result.  Users can also write code for their own fix styles
+and :doc:`add them to LAMMPS <Modify>`.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
-If a value begins with "v\_", a variable name must follow which has
-been previously defined in the input script as an :doc:`atom-style variable <variable>` Variables of style *atom* can reference
-thermodynamic keywords, or invoke other computes, fixes, or variables
+If a value begins with "v\_," a variable name must follow which has
+been previously defined in the input script as an
+:doc:`atom-style variable <variable>`. Variables of style *atom* can reference
+thermodynamic keywords or invoke other computes, fixes, or variables
 when they are evaluated, so this is a very general means of generating
 per-atom quantities to time average.
 
@@ -152,19 +160,22 @@ per-atom quantities to time average.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.  No global scalar or vector quantities are
-stored by this fix for access by various :doc:`output commands <Howto_output>`.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.  None of the
+:doc:`fix_modify <fix_modify>` options are relevant to this fix.
+No global scalar or vector quantities are stored by this fix for access by
+various :doc:`output commands <Howto_output>`.
 
 This fix produces a per-atom vector or array which can be accessed by
 various :doc:`output commands <Howto_output>`.  A vector is produced if
 only a single quantity is averaged by this fix.  If two or more
 quantities are averaged, then an array of values is produced.  The
 per-atom values can only be accessed on timesteps that are multiples
-of *Nfreq* since that is when averaging is performed.
+of :math:`N_\text{freq}` since that is when averaging is performed.
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
@@ -173,7 +184,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`compute <compute>`, :doc:`fix ave/histo <fix_ave_histo>`,
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
 :doc:`variable <variable>`,
 
 Default
diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index 9752519621..9decce60d0 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -6,7 +6,7 @@ fix ave/chunk command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/chunk Nevery Nrepeat Nfreq chunkID value1 value2 ... keyword args ...
 
@@ -17,7 +17,7 @@ Syntax
 * Nfreq = calculate averages every this many timesteps
 * chunkID = ID of :doc:`compute chunk/atom <compute_chunk_atom>` command
 * one or more input values can be listed
-* value = vx, vy, vz, fx, fy, fz, density/mass, density/number, mass, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name
+* value = *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, *density/mass*, *density/number*, *mass*, *temp*, c_ID, c_ID[I], f_ID, f_ID[I], v_name
 
   .. parsed-literal::
 
@@ -145,18 +145,18 @@ Note that for values from a compute or fix that produces a per-atom
 array (multiple values per atom), the bracketed index I can be
 specified using a wildcard asterisk with the index to effectively
 specify multiple values.  This takes the form "\*" or "\*n" or "n\*"
-or "m\*n".  If N = the size of the vector (for *mode* = scalar) or the
+or "m\*n".  If :math:`N` = the size of the vector (for *mode* = scalar) or the
 number of columns in the array (for *mode* = vector), then an asterisk
-with no numeric values means all indices from 1 to N.  A leading
+with no numeric values means all indices from 1 to :math:`N`.  A leading
 asterisk means all indices from 1 to n (inclusive).  A trailing
-asterisk means all indices from n to N (inclusive).  A middle asterisk
+asterisk means all indices from m to :math:`N` (inclusive).  A middle asterisk
 means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual columns of the array
-had been listed one by one.  E.g. these 2 fix ave/chunk commands are
+had been listed one by one.  For example, these two fix ave/chunk commands are
 equivalent, since the :doc:`compute property/atom
 <compute_property_atom>` command creates, in this case, a per-atom
-array with 3 columns:
+array with three columns:
 
 .. code-block:: LAMMPS
 
@@ -166,105 +166,109 @@ array with 3 columns:
 
 .. note::
 
-   This fix works by creating an array of size *Nchunk* by Nvalues
-   on each processor.  *Nchunk* is the number of chunks which is defined
-   by the :doc:`compute chunk/atom <compute_chunk_atom>` command.
-   Nvalues is the number of input values specified.  Each processor loops
-   over its atoms, tallying its values to the appropriate chunk.  Then
-   the entire array is summed across all processors.  This means that
-   using a large number of chunks will incur an overhead in memory and
+   This fix works by creating an array of size
+   :math:`N_\text{chunk} \times N_\text{values}` on each processor.
+   :math:`N_\text{chunk}` is the number of chunks, which is defined by the
+   :doc:`compute chunk/atom <compute_chunk_atom>` command.
+   :math:`N_\text{values}` is the number of input values specified.
+   Each processor loops over its atoms, tallying its values to the appropriate
+   chunk.  Then the entire array is summed across all processors.  This means
+   that using a large number of chunks will incur an overhead in memory and
    computational cost (summing across processors), so be careful to
    define a reasonable number of chunks.
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be accessed and contribute to the
-average.  The final averaged quantities are generated on timesteps
-that are a multiples of *Nfreq*\ .  The average is over *Nrepeat*
-quantities, computed in the preceding portion of the simulation every
-*Nevery* timesteps.  *Nfreq* must be a multiple of *Nevery* and
-*Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nrepeat\*Nevery
-can not exceed Nfreq.
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what time steps the input values will be accessed and
+contribute to the average.  The final averaged quantities are generated on time
+steps that are a multiples of :math:`N_\text{freq}`\ .  The average is over
+:math:`N_\text{repeat}` quantities, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` time steps.  :math:`N_\text{freq}`
+must be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be
+non-zero even if :math:`N_\text{repeat} = 1`\ .  Also, the time steps
+contributing to the average value cannot overlap (i.e.,
+:math:`N_\text{repeat}N_\text{every}` cannot exceed :math:`N_\text{freq}`).
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
-timesteps 90,92,94,96,98,100 will be used to compute the final average
-on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
-timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
-averaging is done; values are simply generated on timesteps
-100,200,etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on
+time steps 90, 92, 94, 96, 98, 100 will be used to compute the final average
+on time step 100.  Similarly for time steps 190, 192, 194, 196, 198, 200 on
+time step 200, etc.  If :math:`N_\text{repeat}=1` and
+:math:`N_\text{freq} = 100`, then no time averaging is done; values are simply
+generated on time steps 100, 200, etc.
 
 Each input value can also be averaged over the atoms in each chunk.
-The way the averaging is done across the *Nrepeat* timesteps to
-produce output on the *Nfreq* timesteps, and across multiple *Nfreq*
-outputs, is determined by the *norm* and *ave* keyword settings, as
-discussed below.
+The way the averaging is done across the :math:`N_\text{repeat}` time steps to
+produce output on the :math:`N_\text{freq}` time steps, and across multiple
+:math:`N_\text{freq}` outputs, is determined by the *norm* and *ave* keyword
+settings, as discussed below.
 
 .. note::
 
-   To perform per-chunk averaging within a *Nfreq* time window, the
-   number of chunks *Nchunk* defined by the :doc:`compute chunk/atom
-   <compute_chunk_atom>` command must remain constant.  If the *ave*
-   keyword is set to *running* or *window* then *Nchunk* must remain
-   constant for the duration of the simulation.  This fix forces the
-   chunk/atom compute specified by chunkID to hold *Nchunk* constant
-   for the appropriate time windows, by not allowing it to
-   re-calculate *Nchunk*, which can also affect how it assigns chunk
-   IDs to atoms.  This is particularly important to understand if the
-   chunks defined by the :doc:`compute chunk/atom
+   To perform per-chunk averaging within a :math:`N_\text{freq}` time window,
+   the number of chunks :math:`N_\text{chunk}` defined by the
+   :doc:`compute chunk/atom <compute_chunk_atom>` command must remain
+   constant.  If the *ave* keyword is set to *running* or *window* then
+   :math:`N_\text{chunk}` must remain constant for the duration of the
+   simulation.  This fix forces the chunk/atom compute specified by chunkID to
+   hold :math:`N_\text{chunk}` constant for the appropriate time windows,
+   by not allowing it to re-calculate :math:`N_\text{chunk}`, which can also
+   affect how it assigns chunk IDs to atoms.  This is particularly important to
+   understand if the chunks defined by the :doc:`compute chunk/atom
    <compute_chunk_atom>` command are spatial bins.  If its *units*
    keyword is set to *box* or *lattice*, then the number of bins
-   *Nchunk* and size of each bin will be fixed over the *Nfreq* time
-   window, which can affect which atoms are discarded if the
-   simulation box size changes.  If its *units* keyword is set to
-   *reduced*, then the number of bins *Nchunk* will still be fixed,
-   but the size of each bin can vary at each timestep if the
-   simulation box size changes, e.g. for an NPT simulation.
+   :math:`N_\text{chunk}` and size of each bin will be fixed over the
+   :math:`N_\text{freq}` time window, which can affect which atoms are
+   discarded if the simulation box size changes.  If its *units* keyword is set
+   to *reduced*, then the number of bins :math:`N_\text{chunk}` will still be
+   fixed, but the size of each bin can vary at each time step if the
+   simulation box size changes (e.g., for an NPT simulation).
 
 ----------
 
-The atom attribute values (vx,vy,vz,fx,fy,fz,mass) are
+The atom attribute values (*vx*, *vy*, *vz*, *fx*, *fy*, *fz*, *mass*) are
 self-explanatory.  As noted above, any other atom attributes can be
 used as input values to this fix by using the :doc:`compute
 property/atom <compute_property_atom>` command and then specifying an
 input value from that compute.
 
 The *density/number* value means the number density is computed for
-each chunk, i.e. number/volume.  The *density/mass* value means the
-mass density is computed for each chunk, i.e. total-mass/volume.  The
-output values are in units of 1/volume or density (mass/volume).  See
+each chunk (i.e., number/volume).  The *density/mass* value means the
+mass density is computed for each chunk (i.e., total-mass/volume).  The
+output values are in units of 1/volume or mass density (mass/volume).  See
 the :doc:`units <units>` command page for the definition of density
-for each choice of units, e.g. gram/cm\^3.  If the chunks defined by
+for each choice of units (e.g., g/cm\ :math:`^3`).  If the chunks defined by
 the :doc:`compute chunk/atom <compute_chunk_atom>` command are spatial
-bins, the volume is the bin volume.  Otherwise it is the volume of the
+bins, the volume is the bin volume.  Otherwise, it is the volume of the
 entire simulation box.
 
-The *temp* value means the temperature is computed for each chunk, by
-the formula
+The *temp* value means the temperature is computed for each chunk,
+by the formula
 
 .. math::
 
    \text{KE} = \frac{\text{DOF}}{2} k_B T,
 
-where KE = total kinetic energy of the chunk of atoms (sum of
-:math:`\frac{1}{2} m v^2`), DOF = the total number of degrees of freedom
-for all atoms in the chunk, :math:`k_B` = Boltzmann constant, and
-:math:`T` = temperature.
+where KE is the total kinetic energy of the chunk of atoms (sum of
+:math:`\frac{1}{2} m v^2`), DOF is the the total number of degrees of freedom
+for all atoms in the chunk, :math:`k_B` is the Boltzmann constant, and
+:math:`T` is the absolute temperature.
 
-The DOF is calculated as N\*adof + cdof, where N = number of atoms in
-the chunk, adof = degrees of freedom per atom, and cdof = degrees of
-freedom per chunk.  By default adof = 2 or 3 = dimensionality of
-system, as set via the :doc:`dimension <dimension>` command, and cdof =
-0.0.  This gives the usual formula for temperature.
+The DOF is calculated as :math:`N`\ \*adof + cdof, where :math:`N` is the
+number of atoms in the chunk, adof is the number of degrees of freedom per
+atom, and cdof is the number of degrees of freedom per chunk.  By default,
+adof = 2 or 3 = dimensionality of system,
+as set via the :doc:`dimension <dimension>` command, and cdof = 0.0.
+This gives the usual formula for temperature.
 
 Note that currently this temperature only includes translational
 degrees of freedom for each atom.  No rotational degrees of freedom
-are included for finite-size particles.  Also no degrees of freedom
+are included for finite-size particles.  Also, no degrees of freedom
 are subtracted for any velocity bias or constraints that are applied,
-such as :doc:`compute temp/partial <compute_temp_partial>`, or
-:doc:`fix shake <fix_shake>` or :doc:`fix rigid <fix_rigid>`.  This is
-because those degrees of freedom (e.g. a constrained bond) could apply
+such as :doc:`compute temp/partial <compute_temp_partial>`,
+:doc:`fix shake <fix_shake>`, or :doc:`fix rigid <fix_rigid>`.  This is
+because those degrees of freedom (e.g., a constrained bond) could apply
 to sets of atoms that are both included and excluded from a specific
 chunk, and hence the concept is somewhat ill-defined.  In some cases,
 you can use the *adof* and *cdof* keywords to adjust the calculated
@@ -280,32 +284,32 @@ Note that the per-chunk temperature calculated by this fix and the
 different.  The compute calculates the temperature for each chunk for
 a single snapshot.  This fix can do that but can also time average
 those values over many snapshots, or it can compute a temperature as
-if the atoms in the chunk on different timesteps were collected
+if the atoms in the chunk on different time steps were collected
 together as one set of atoms to calculate their temperature.  The
 compute allows the center-of-mass velocity of each chunk to be
 subtracted before calculating the temperature; this fix does not.
 
-If a value begins with "c\_", a compute ID must follow which has been
+If a value begins with "c\_," a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and :doc:`add them to LAMMPS <Modify>`.  See
-the discussion above for how I can be specified with a wildcard
+their own compute styles and :doc:`add them to LAMMPS <Modify>`.
+See the discussion above for how I can be specified with a wildcard
 asterisk to effectively specify multiple values.
 
-If a value begins with "f\_", a fix ID must follow which has been
+If a value begins with "f\_," a fix ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
-their values on certain timesteps, which must be compatible with
-*Nevery*, else an error results.  Users can also write code for their
-own fix styles and :doc:`add them to LAMMPS <Modify>`.  See the
+their values on certain time steps, which must be compatible with
+:math:`N_\text{every}`, else an error results.  Users can also write code for
+their own fix styles and :doc:`add them to LAMMPS <Modify>`.  See the
 discussion above for how I can be specified with a wildcard asterisk
 to effectively specify multiple values.
 
-If a value begins with "v\_", a variable name must follow which has
+If a value begins with "v\_," a variable name must follow which has
 been previously defined in the input script.  Variables of style
 *atom* can reference thermodynamic keywords and various per-atom
 attributes, or invoke other computes, fixes, or variables when they
@@ -318,113 +322,113 @@ Additional optional keywords also affect the operation of this fix
 and its outputs.
 
 The *norm* keyword affects how averaging is done for the per-chunk
-values that are output every *Nfreq* timesteps.
+values that are output every :math:`N_\text{freq}` time steps.
 
-It the *norm* setting is *all*, which is the default, a chunk value is
-summed over all atoms in all *Nrepeat* samples, as is the count of
+It the *norm* setting is *all*, which is the default, a chunk value is summed
+over all atoms in all :math:`N_\text{repeat}` samples, as is the count of
 atoms in the chunk.  The averaged output value for the chunk on the
-*Nfreq* timesteps is Total-sum / Total-count.  In other words it is an
-average over atoms across the entire *Nfreq* timescale.  For the
-*density/number* and *density/mass* values, the volume (bin volume or
+:math:`N_\text{freq}` time steps is Total-sum / Total-count.  In other words it
+is an average over atoms across the entire :math:`N_\text{freq}` timescale.
+For the *density/number* and *density/mass* values, the volume (bin volume or
 system volume) used in the final normalization will be the volume at
-the final *Nfreq* timestep. For the *temp* values, degrees of freedom
-and kinetic energy are summed separately across the entire *Nfreq*
-timescale, and the output value is calculated by dividing those two
-sums.
+the final :math:`N_\text{freq}` time step. For the *temp* values, degrees of
+freedom and kinetic energy are summed separately across the entire
+:math:`N_\text{freq}` timescale, and the output value is calculated by dividing
+those two sums.
 
 If the *norm* setting is *sample*, the chunk value is summed over
 atoms for each sample, as is the count, and an "average sample value"
-is computed for each sample, i.e. Sample-sum / Sample-count.  The
-output value for the chunk on the *Nfreq* timesteps is the average of
-the *Nrepeat* "average sample values", i.e. the sum of *Nrepeat*
-"average sample values" divided by *Nrepeat*\ .  In other words it is an
-average of an average.  For the *density/number* and *density/mass*
-values, the volume (bin volume or system volume) used in the
-per-sample normalization will be the current volume at each sampling
-step.
+is computed for each sample (i.e., Sample-sum / Sample-count).  The
+output value for the chunk on the :math:`N_\text{freq}` time steps is the
+average of the :math:`N_\text{repeat}` "average sample values" (i.e., the sum
+of :math:`N_\text{repeat}` "average sample values" divided by
+:math:`N_\text{repeat}`\ ).  In other words, it is an average of an average.
+For the *density/number* and *density/mass* values, the volume (bin volume or
+system volume) used in the per-sample normalization will be the current volume
+at each sampling step.
 
 If the *norm* setting is *none*, a similar computation as for the
 *sample* setting is done, except the individual "average sample
-values" are "summed sample values".  A summed sample value is simply
+values" are "summed sample values."  A summed sample value is simply
 the chunk value summed over atoms in the sample, without dividing by
 the number of atoms in the sample.  The output value for the chunk on
-the *Nfreq* timesteps is the average of the *Nrepeat* "summed sample
-values", i.e. the sum of *Nrepeat* "summed sample values" divided by
-*Nrepeat*\ .  For the *density/number* and *density/mass* values, the
+the :math:`N_\text{freq}` timesteps is the average of the
+:math:`N_\text{repeat}` "summed sample values" (i.e., the sum of
+:math:`N_\text{repeat}` "summed sample values" divided by
+:math:`N_\text{repeat}`\ ).
+For the *density/number* and *density/mass* values, the
 volume (bin volume or system volume) used in the per-sample sum
 normalization will be the current volume at each sampling step.
 
 ----------
 
 The *ave* keyword determines how the per-chunk values produced every
-*Nfreq* steps are averaged with values produced on previous steps that
-were multiples of *Nfreq*, before they are accessed by another output
-command or written to a file.
+:math:`N_\text{freq}` steps are averaged with values produced on previous steps
+that were multiples of :math:`N_\text{freq}`, before they are accessed by
+another output command or written to a file.
 
 If the *ave* setting is *one*, which is the default, then the chunk
-values produced on timesteps that are multiples of *Nfreq* are
-independent of each other; they are output as-is without further
-averaging.
+values produced on timesteps that are multiples of :math:`N_\text{freq}` are
+independent of each other; they are output as-is without further averaging.
 
 If the *ave* setting is *running*, then the chunk values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged in a
-cumulative sense before being output.  Each output chunk value is thus
+timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged
+in a cumulative sense before being output.  Each output chunk value is thus
 the average of the chunk value produced on that timestep with all
 preceding values for the same chunk.  This running average begins when
 the fix is defined; it can only be restarted by deleting the fix via
-the :doc:`unfix <unfix>` command, or re-defining the fix by
-re-specifying it.
+the :doc:`unfix <unfix>` command, or re-defining the fix by re-specifying it.
 
 If the *ave* setting is *window*, then the chunk values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged within
-a moving "window" of time, so that the last M values for the same
-chunk are used to produce the output.  E.g. if M = 3 and Nfreq = 1000,
-then the output on step 10000 will be the average of the individual
-chunk values on steps 8000,9000,10000.  Outputs on early steps will
-average over less than M values if they are not available.
+timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged
+within a moving "window" of time, so that the last :math:`M` values for the
+same chunk are used to produce the output.  For example, if :math:`M = 3` and
+:math:`N_\text{freq} = 1000`, then the output on step 10000 will be the average
+of the individual chunk values on time steps 8000, 9000, and 10000.  Outputs on
+early steps will average over less than :math:`M` values if they are not
+available.
 
 ----------
 
 The *bias* keyword specifies the ID of a temperature compute that
-removes a "bias" velocity from each atom, specified as *bias-ID*\ .  It
-is only used when the *temp* value is calculated, to compute the
+removes a "bias" velocity from each atom, specified as *bias-ID*\ .
+It is only used when the *temp* value is calculated, to compute the
 thermal temperature of each chunk after the translational kinetic
-energy components have been altered in a prescribed way, e.g.  to
-remove a flow velocity profile.  See the doc pages for individual
-computes that calculate a temperature to see which ones implement a
-bias.
+energy components have been altered in a prescribed way (e.g., to
+remove a flow velocity profile).  See the doc pages for individual
+computes that calculate a temperature to see which ones implement a bias.
 
 The *adof* and *cdof* keywords define the values used in the degree of
 freedom (DOF) formula described above for temperature calculation
 for each chunk.  They are only used when the *temp* value is
 calculated.  They can be used to calculate a more appropriate
-temperature for some kinds of chunks.  Here are 3 examples:
+temperature for some kinds of chunks.  Here are three examples:
 
 If spatially binned chunks contain some number of water molecules and
 :doc:`fix shake <fix_shake>` is used to make each molecule rigid, then
-you could calculate a temperature with 6 degrees of freedom (DOF) (3
-translational, 3 rotational) per molecule by setting *adof* to 2.0.
+you could calculate a temperature with six degrees of freedom (DOF) (three
+translational, three rotational) per molecule by setting *adof* to 2.0.
 
 If :doc:`compute temp/partial <compute_temp_partial>` is used with the
-*bias* keyword to only allow the x component of velocity to contribute
+*bias* keyword to only allow the :math:`x` component of velocity to contribute
 to the temperature, then *adof* = 1.0 would be appropriate.
 
 If each chunk consists of a large molecule, with some number of its
 bonds constrained by :doc:`fix shake <fix_shake>` or the entire molecule
 by :doc:`fix rigid/small <fix_rigid>`, *adof* = 0.0 and *cdof* could be
 set to the remaining degrees of freedom for the entire molecule
-(entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid
+(entire chunk in this case), that is, 6 for 3d or 3 for 2d for a rigid
 molecule.
 
 ----------
 
-The *file* keyword allows a filename to be specified.  Every *Nfreq*
-timesteps, a section of chunk info will be written to a text file in
-the following format.  A line with the timestep and number of chunks
-is written.  Then one line per chunk is written, containing the chunk
-ID (1-Nchunk), an optional original ID value, optional coordinate
-values for chunks that represent spatial bins, the number of atoms in
-the chunk, and one or more calculated values.  More explanation of the
+The *file* keyword allows a filename to be specified.  Every
+:math:`N_\text{freq}` timesteps, a section of chunk info will be written to a
+text file in the following format.  A line with the timestep and number of
+chunks is written.  Then one line per chunk is written, containing the chunk
+ID :math:`(1-N_\text{chunk}),` an optional original ID value, optional
+coordinate values for chunks that represent spatial bins, the number of atoms
+in the chunk, and one or more calculated values.  More explanation of the
 optional values is given below.  The number of values in each line
 corresponds to the number of values specified in the fix ave/chunk
 command.  The number of atoms and the value(s) are summed or average
@@ -437,10 +441,10 @@ output.  This option can only be used with the *ave running* setting.
 The *format* keyword sets the numeric format of each value when it is
 printed to a file via the *file* keyword.  Note that all values are
 floating point quantities.  The default format is %g.  You can specify
-a higher precision if desired, e.g. %20.16g.
+a higher precision if desired (e.g., %20.16g).
 
 The *title1* and *title2* and *title3* keywords allow specification of
-the strings that will be printed as the first 3 lines of the output
+the strings that will be printed as the first three lines of the output
 file, assuming the *file* keyword was used.  LAMMPS uses default
 values for each of these, so they do not need to be specified.
 
@@ -455,34 +459,33 @@ By default, these header lines are as follows:
 In the first line, ID and name are replaced with the fix-ID and group
 name.  The second line describes the two values that are printed at
 the first of each section of output.  In the third line the values are
-replaced with the appropriate value names, e.g. fx or c_myCompute[2].
+replaced with the appropriate value names (e.g., *fx* or c_myCompute[2]).
 
 The words in parenthesis only appear with corresponding columns if the
 chunk style specified for the :doc:`compute chunk/atom
 <compute_chunk_atom>` command supports them.  The OrigID column is
 only used if the *compress* keyword was set to *yes* for the
 :doc:`compute chunk/atom <compute_chunk_atom>` command.  This means
-that the original chunk IDs (e.g. molecule IDs) will have been
+that the original chunk IDs (e.g., molecule IDs) will have been
 compressed to remove chunk IDs with no atoms assigned to them.  Thus a
 compressed chunk ID of 3 may correspond to an original chunk ID or
-molecule ID of
-415.  The OrigID column will list 415 for the third chunk.
+molecule ID of 415.  The OrigID column will list 415 for the third chunk.
 
 The CoordN columns only appear if a *binning* style was used in the
 :doc:`compute chunk/atom <compute_chunk_atom>` command.  For *bin/1d*,
 *bin/2d*, and *bin/3d* styles the column values are the center point
 of the bin in the corresponding dimension.  Just Coord1 is used for
-*bin/1d*, Coord2 is added for *bin/2d*, Coord3 is added for *bin/3d*\
-.  For *bin/sphere*, just Coord1 is used, and it is the radial
+*bin/1d*, Coord2 is added for *bin/2d*, Coord3 is added for *bin/3d*\ .
+For *bin/sphere*, just Coord1 is used, and it is the radial
 coordinate.  For *bin/cylinder*, Coord1 and Coord2 are used.  Coord1
 is the radial coordinate (away from the cylinder axis), and coord2 is
 the coordinate along the cylinder axis.
 
 Note that if the value of the *units* keyword used in the
 :doc:`compute chunk/atom command <compute_chunk_atom>` is *box* or
-*lattice*, the coordinate values will be in distance :doc:`units
-<units>`.  If the value of the *units* keyword is *reduced*, the
-coordinate values will be in unitless reduced units (0-1).  This is
+*lattice*, the coordinate values will be in distance :doc:`units <units>`.
+If the value of the *units* keyword is *reduced*, the
+coordinate values will be in unitless reduced units (0--1).  This is
 not true for the Coord1 value of style *bin/sphere* or *bin/cylinder*
 which both represent radial dimensions.  Those values are always in
 distance :doc:`units <units>`.
@@ -498,20 +501,21 @@ relevant to this fix.
 
 This fix computes a global array of values which can be accessed by
 various :doc:`output commands <Howto_output>`.  The values can only be
-accessed on timesteps that are multiples of *Nfreq* since that is when
-averaging is performed.  The global array has # of rows = the number
-of chunks *Nchunk* as calculated by the specified :doc:`compute
-chunk/atom <compute_chunk_atom>` command.  The # of columns =
-M+1+Nvalues, where M = 1 to 4, depending on whether the optional
+accessed on timesteps that are multiples of :math:`N_\text{freq}`, since that
+is when averaging is performed.  The global array has # of rows = the number
+of chunks :math:`N_\text{chunk}`, as calculated by the specified
+:doc:`compute chunk/atom <compute_chunk_atom>` command.  The # of columns is
+:math:`M+1+N_\text{values}`, where :math:`M \in \{1,\dotsc,4\}`,
+depending on whether the optional
 columns for OrigID and CoordN are used, as explained above.  Following
 the optional columns, the next column contains the count of atoms in
 the chunk, and the remaining columns are the Nvalue quantities.  When
-the array is accessed with a row I that exceeds the current number of
+the array is accessed with a row :math:`I` that exceeds the current number of
 chunks, than a 0.0 is returned by the fix instead of an error, since
 the number of chunks can vary as a simulation runs depending on how
 that value is computed by the compute chunk/atom command.
 
-The array values calculated by this fix are treated as "intensive",
+The array values calculated by this fix are treated as "intensive,"
 since they are typically already normalized by the count of atoms in
 each chunk.
 
@@ -526,7 +530,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`,
+:doc:`fix ave/histo <fix_ave_histo>`, :doc:`fix ave/time <fix_ave_time>`,
 :doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`
 
 Default
diff --git a/doc/src/fix_ave_correlate.rst b/doc/src/fix_ave_correlate.rst
index 6653b91d91..82046990e0 100644
--- a/doc/src/fix_ave_correlate.rst
+++ b/doc/src/fix_ave_correlate.rst
@@ -6,7 +6,7 @@ fix ave/correlate command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/correlate Nevery Nrepeat Nfreq value1 value2 ... keyword args ...
 
@@ -73,10 +73,12 @@ Description
 
 Use one or more global scalar values as inputs every few timesteps,
 calculate time correlations between them at varying time intervals,
-and average the correlation data over longer timescales.  The
-resulting correlation values can be time integrated by
-:doc:`variables <variable>` or used by other :doc:`output commands <Howto_output>` such as :doc:`thermo_style custom <thermo_style>`, and can also be written to a file.  See the
-:doc:`fix ave/correlate/long <fix_ave_correlate_long>` command for an
+and average the correlation data over longer timescales.  The resulting
+correlation values can be time integrated by
+:doc:`variables <variable>` or used by other
+:doc:`output commands <Howto_output>` such as
+:doc:`thermo_style custom <thermo_style>`, and can also be written to a file.
+See the :doc:`fix ave/correlate/long <fix_ave_correlate_long>` command for an
 alternate method for computing correlation functions efficiently over
 very long time windows.
 
@@ -89,9 +91,11 @@ Each listed value can be the result of a :doc:`compute <compute>` or
 :doc:`variable <variable>`.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.  If
 you wish to spatial- or time-average or histogram per-atom quantities
-from a compute, fix, or variable, then see the :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`, or
+from a compute, fix, or variable, then see the
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`, or
 :doc:`fix ave/histo <fix_ave_histo>` commands.  If you wish to convert a
-per-atom quantity into a single global value, see the :doc:`compute reduce <compute_reduce>` command.
+per-atom quantity into a single global value, see the
+:doc:`compute reduce <compute_reduce>` command.
 
 The input values must be all scalars.  What kinds of
 correlations between input values are calculated is determined by the
@@ -110,16 +114,16 @@ be used, since they produce per-atom values.
 For input values from a compute or fix or variable , the bracketed
 index I can be specified using a wildcard asterisk with the index to
 effectively specify multiple values.  This takes the form "\*" or
-"\*n" or "n\*" or "m\*n".  If N = the size of the vector, then an
-asterisk with no numeric values means all indices from 1 to N.  A
+"\*n" or "m\*" or "m\*n".  If :math:`N` is the size of the vector, then an
+asterisk with no numeric values means all indices from 1 to :math:`N`.  A
 leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
-asterisk means all indices from m to n (inclusive).
+trailing asterisk means all indices from m to :math:`N` (inclusive).
+A middle asterisk means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual elements of the
-vector had been listed one by one.  E.g. these 2 fix ave/correlate
-commands are equivalent, since the :doc:`compute pressure
-<compute_pressure>` command creates a global vector with 6 values.
+vector had been listed one by one.  For example, the following two fix
+ave/correlate commands are equivalent, since the :doc:`compute pressure
+<compute_pressure>` command creates a global vector with six values:
 
 .. code-block:: LAMMPS
 
@@ -139,151 +143,161 @@ commands are equivalent, since the :doc:`compute pressure
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used to calculate correlation data.
-The input values are sampled every *Nevery* timesteps.  The
-correlation data for the preceding samples is computed on timesteps
-that are a multiple of *Nfreq*\ .  Consider a set of samples from some
-initial time up to an output timestep.  The initial time could be the
-beginning of the simulation or the last output time; see the *ave*
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what timesteps the input values will be used to calculate
+correlation data.  The input values are sampled every :math:`N_\text{every}`
+time steps.  The correlation data for the preceding samples is computed on
+time steps that are a multiple of :math:`N_\text{freq}`\ .  Consider a set of
+samples from some initial time up to an output timestep.  The initial time
+could be the beginning of the simulation or the last output time; see the *ave*
 keyword for options.  For the set of samples, the correlation value
-Cij is calculated as:
+:math:`C_{ij}` is calculated as:
 
-.. parsed-literal::
+.. math::
 
-   Cij(delta) = ave(Vi(t)\*Vj(t+delta))
+   C_{ij}(\Delta t) = \left\langle V_i(t) V_j(t+\Delta t)\right\rangle,
 
-which is the correlation value between input values Vi and Vj,
-separated by time delta.  Note that the second value Vj in the pair is
-always the one sampled at the later time.  The ave() represents an
-average over every pair of samples in the set that are separated by
-time delta.  The maximum delta used is of size (\ *Nrepeat*\ -1)\*\ *Nevery*\ .
-Thus the correlation between a pair of input values yields *Nrepeat*
-correlation datums:
+which is the correlation value between input values :math:`V_i` and
+:math:`V_j`, separated by time :math:`\Delta t`.  Note that the second value
+:math:`V_j` in the pair is always the one sampled at the later time.  The
+average is an average over every pair of samples in the set that are separated
+by time :math:`\Delta t`.  The maximum :math:`\Delta t` used is of size
+:math:`(N_\text{repeat} - 1) N_\text{every}`\ .
+Thus the correlation between a pair of input values yields
+:math:`N_\text{repeat}` correlation data:
 
-.. parsed-literal::
+.. math::
 
-   Cij(0), Cij(Nevery), Cij(2\*Nevery), ..., Cij((Nrepeat-1)\*Nevery)
+   C_{ij}(0), C_{ij}(N_\text{every}), C_{ij}(2N_\text{every}), \dotsc,
+     C_{ij}\bigl((N_\text{repeat}-1) N_\text{every}\bigr)
 
-For example, if Nevery=5, Nrepeat=6, and Nfreq=100, then values on
-timesteps 0,5,10,15,...,100 will be used to compute the final averages
-on timestep 100.  Six averages will be computed: Cij(0), Cij(5),
-Cij(10), Cij(15), Cij(20), and Cij(25).  Cij(10) on timestep 100 will
-be the average of 19 samples, namely Vi(0)\*Vj(10), Vi(5)\*Vj(15),
-Vi(10)\*V j20), Vi(15)\*Vj(25), ..., Vi(85)\*Vj(95), Vi(90)\*Vj(100).
+For example, if :math:`N_\text{every}=5`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on time steps
+:math:`0, 5, 10, 15,\dotsc,100` will be used to compute the final averages
+on time step 100.  Six averages will be computed: :math:`C_{ij}(0)`,
+:math:`C_{ij}(5)`, :math:`C_{ij}(10)`, :math:`C_{ij}(15)`, :math:`C_{ij}(20)`,
+and :math:`C_{ij}(25)`.  :math:`C_{ij}(10)` on time step 100 will
+be the average of 19 samples, namely :math:`V_i(0) V_j(10)`,
+:math:`V_i(5) V_j(15)`, :math:`V_i(10) V_j(20)`,
+:math:`V_i(15) V_j(25), \dotsc,`
+:math:`V_i(85) V_j(95)`, and :math:`V_i(90) V_j(100)`.
 
-*Nfreq* must be a multiple of *Nevery*\ ; *Nevery* and *Nrepeat* must be
-non-zero.  Also, if the *ave* keyword is set to *one* which is the
-default, then *Nfreq* >= (\ *Nrepeat*\ -1)\*\ *Nevery* is required.
+:math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}`;
+:math:`N_\text{every}` and :math:`N_\text{repeat}` must be non-zero.
+Also, if the *ave* keyword is set to *one* which is the default, then
+:math:`N_\text{freq} \ge (N_\text{repeat} -1) N_\text{every}` is required.
 
 ----------
 
-If a value begins with "c\_", a compute ID must follow which has been
+If a value begins with "c\_," a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the compute is used.  If a
-bracketed term is appended, the Ith element of the global vector
-calculated by the compute is used.  See the discussion above for how I
-can be specified with a wildcard asterisk to effectively specify
+bracketed term is appended, the :math:`I^\text{th}` element of the global
+vector calculated by the compute is used.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
 multiple values.
 
 Note that there is a :doc:`compute reduce <compute_reduce>` command
-which can sum per-atom quantities into a global scalar or vector which
-can thus be accessed by fix ave/correlate.  Or it can be a compute
-defined not in your input script, but by :doc:`thermodynamic output <thermo_style>` or other fixes such as :doc:`fix nvt <fix_nh>`
+that can sum per-atom quantities into a global scalar or vector which
+can then be accessed by fix ave/correlate.  It can also be a compute defined
+not in your input script, but by :doc:`thermodynamic output <thermo_style>`
+or other fixes such as :doc:`fix nvt <fix_nh>`
 or :doc:`fix temp/rescale <fix_temp_rescale>`.  See the doc pages for
 these commands which give the IDs of these computes.  Users can also
 write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "f\_", a fix ID must follow which has been
+If a value begins with "f\_," a fix ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the fix is used.  If a
-bracketed term is appended, the Ith element of the global vector
-calculated by the fix is used.  See the discussion above for how I can
-be specified with a wildcard asterisk to effectively specify multiple
-values.
+bracketed term is appended, the :math:`I^\text{th}` element of the global
+vector calculated by the fix is used.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
 Note that some fixes only produce their values on certain timesteps,
-which must be compatible with *Nevery*, else an error will result.
-Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
+which must be compatible with :math:`N_\text{every}`, else an error will
+result.  Users can also write code for their own fix styles and
+:doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "v\_", a variable name must follow which has
-been previously defined in the input script.  Only equal-style or
-vector-style variables can be referenced; the latter requires a
-bracketed term to specify the Ith element of the vector calculated by
-the variable.  See the :doc:`variable <variable>` command for details.
-Note that variables of style *equal* or *vector* define a formula
-which can reference individual atom properties or thermodynamic
-keywords, or they can invoke other computes, fixes, or variables when
-they are evaluated, so this is a very general means of specifying
-quantities to time correlate.
+If a value begins with "v\_," a variable name must follow which has been
+previously defined in the input script.  Only equal-style or vector-style
+variables can be referenced; the latter requires a bracketed term to specify
+the :math:`I^\text{th}` element of the vector calculated by the variable.
+See the :doc:`variable <variable>` command for details. Note that variables of
+style *equal* or *vector* define a formula which can reference individual atom
+properties or thermodynamic keywords, or they can invoke other computes, fixes,
+or variables when they are evaluated, so this is a very general means of
+specifying quantities to time correlate.
 
 ----------
 
 Additional optional keywords also affect the operation of this fix.
 
 The *type* keyword determines which pairs of input values are
-correlated with each other.  For N input values Vi, for i = 1 to N,
-let the number of pairs = Npair.  Note that the second value in the
-pair Vi(t)\*Vj(t+delta) is always the one sampled at the later time.
+correlated with each other.  For :math:`N` input values :math:`V_i`,
+with :math:`i \in \{1,\dotsc,N\}`, let the number of pairs be
+:math:`N_\text{pair}`.  Note that the second value in the
+pair, :math:`V_i(t) V_j(t+\Delta t)`, is always the one sampled at the later
+time.
 
 * If *type* is set to *auto* then each input value is correlated with
-  itself.  I.e. Cii = Vi\*Vi, for i = 1 to N, so Npair = N.
-* If *type* is set
-  to *upper* then each input value is correlated with every succeeding
-  value.  I.e. Cij = Vi\*Vj, for i < j, so Npair = N\*(N-1)/2.
-* If *type* is set
-  to *lower* then each input value is correlated with every preceding
-  value.  I.e. Cij = Vi\*Vj, for i > j, so Npair = N\*(N-1)/2.
+  itself (i.e., :math:`C_{ii} = V_i^2` for :math:`i \in \{1,\dotsc,N\}`,
+  so :math:`N_\text{pair} = N`).
+* If *type* is set to *upper* then each input value is correlated with every
+  succeeding value (i.e., :math:`C_{ij} = V_i V_j` for :math:`i < j`, so
+  :math:`N_\text{pair} = N (N-1)/2`).
+* If *type* is set to *lower* then each input value is correlated with every
+  preceding value (i.e., :math:`C_{ij} = V_i V_j` for :math:`i > j`, so
+  :math:`N_\text{pair} = N(N-1)/2`).
 * If *type* is set to *auto/upper* then each input value is correlated
-  with itself and every succeeding value.  I.e. Cij = Vi\*Vj, for i >= j,
-  so Npair = N\*(N+1)/2.
+  with itself and every succeeding value (i.e., :math:`C_{ij} = V_i V_j`
+  for :math:`i \ge j`, so :math:`N_\text{pair} = N(N+1)/2`).
 * If *type* is set to *auto/lower* then each input value is correlated
-  with itself and every preceding value.  I.e. Cij = Vi\*Vj, for i <= j,
-  so Npair = N\*(N+1)/2.
+  with itself and every preceding value (i.e., :math:`C_{ij} = V_i V_j`
+  for :math:`i \le j`, so :math:`N_\text{pair} = N(N+1)/2`).
 * If *type* is set to *full* then each input value is correlated with
-  itself and every other value.  I.e. Cij = Vi\*Vj, for i,j = 1,N so
-  Npair = N\^2.
+  itself and every other value (i.e., :math:`C_{ij} = V_i V_j` for
+  :math:`\{i,j\} = \{1,N\}`, so :math:`N_\text{pair} = N^2`).
 
-The *ave* keyword determines what happens to the accumulation of
-correlation samples every *Nfreq* timesteps.  If the *ave* setting is
-*one*, then the accumulation is restarted or zeroed every *Nfreq*
-timesteps.  Thus the outputs on successive *Nfreq* timesteps are
+The *ave* keyword determines what happens to the accumulation of correlation
+samples every :math:`N_\text{freq}` timesteps.  If the *ave* setting is *one*,
+then the accumulation is restarted or zeroed every :math:`N_\text{freq}`
+timesteps.  Thus the outputs on successive :math:`N_\text{freq}` timesteps are
 essentially independent of each other.  The exception is that the
-Cij(0) = Vi(T)\*Vj(T) value at a timestep T, where T is a multiple of
-*Nfreq*, contributes to the correlation output both at time T and at
-time T+Nfreq.
+:math:`C_{ij}(0) = V_i(t) V_j(t)` value at a time step :math:`t,` where
+:math:`t` is a multiple of :math:`N_\text{freq}`, contributes to the
+correlation output both at time :math:`t` and at time :math:`t+N_\text{freq}`.
 
-If the *ave* setting is *running*, then the accumulation is never
-zeroed.  Thus the output of correlation data at any timestep is the
-average over samples accumulated every *Nevery* steps since the fix
-was defined.  it can only be restarted by deleting the fix via the
-:doc:`unfix <unfix>` command, or by re-defining the fix by re-specifying
-it.
+If the *ave* setting is *running*, then the accumulation is never zeroed.
+Thus the output of correlation data at any timestep is the average over samples
+accumulated every :math:`N_\text{every}` steps since the fix was defined.
+It can only be restarted by deleting the fix via the :doc:`unfix <unfix>`
+command, or by re-defining the fix by re-specifying it.
 
-The *start* keyword specifies what timestep the accumulation of
+The *start* keyword specifies what time step the accumulation of
 correlation samples will begin on.  The default is step 0.  Setting it
 to a larger value can avoid adding non-equilibrated data to the
 correlation averages.
 
-The *prefactor* keyword specifies a constant which will be used as a
-multiplier on the correlation data after it is averaged.  It is
-effectively a scale factor on Vi\*Vj, which can be used to account for
-the size of the time window or other unit conversions.
+The *prefactor* keyword specifies a constant which will be used as a multiplier
+on the correlation data after it is averaged.  It is effectively a scale factor
+on :math:`V_i V_j`, which can be used to account for the size of the time
+window or other unit conversions.
 
-The *file* keyword allows a filename to be specified.  Every *Nfreq*
-steps, an array of correlation data is written to the file.  The
-number of rows is *Nrepeat*, as described above.  The number of
-columns is the Npair+2, also as described above.  Thus the file ends
-up to be a series of these array sections.
+The *file* keyword allows a filename to be specified.  Every
+:math:`N_\text{freq}` steps, an array of correlation data is written to the
+file.  The number of rows is :math:`N_\text{repeat}`, as described above.
+The number of columns is :math:`N_\text{pair}+2`, also as described above.
+Thus the file ends up to be a series of these array sections.
 
 The *overwrite* keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
 output.  This option can only be used with the *ave running* setting.
 
-The *title1* and *title2* and *title3* keywords allow specification of
-the strings that will be printed as the first 3 lines of the output
-file, assuming the *file* keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.
+The *title1*, *title2*, and *title3* keywords allow specification of
+the strings that will be printed as the first three lines of the output file,
+assuming the *file* keyword was used.  LAMMPS uses default values for each of
+these, so they do not need to be specified.
 
 By default, these header lines are as follows:
 
@@ -300,18 +314,19 @@ appropriate fields from the fix ave/correlate command.
 
 ----------
 
-Let Sij = a set of time correlation data for input values I and J,
-namely the *Nrepeat* values:
+Let :math:`S_{ij}` be a set of time correlation data for input values
+:math:`I` and :math:`J`, namely the :math:`N_\text{repeat}` values:
 
-.. parsed-literal::
+.. math::
 
-   Sij = Cij(0), Cij(Nevery), Cij(2\*Nevery), ..., Cij(\*Nrepeat-1)\*Nevery)
+   S_{ij} = C_{ij}(0), C_{ij}(N_\text{every}), C_{ij}(2N_\text{every}),
+    \dotsc, C_{ijI}\bigl((N_\text{repeat}-1) N_\text{every}\bigr)
 
-As explained below, these datums are output as one column of a global
+As explained below, these data are output as one column of a global
 array, which is effectively the correlation matrix.
 
 The *trap* function defined for :doc:`equal-style variables <variable>`
-can be used to perform a time integration of this vector of datums,
+can be used to perform a time integration of this vector of data,
 using a trapezoidal rule.  This is useful for calculating various
 quantities which can be derived from time correlation data.  If a
 normalization factor is needed for the time integration, it can be
@@ -322,40 +337,43 @@ included in the variable formula or via the *prefactor* keyword.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.  None of the
+:doc:`fix_modify <fix_modify>` options are relevant to this fix.
 
 This fix computes a global array of values which can be accessed by
 various :doc:`output commands <Howto_output>`.  The values can only be
-accessed on timesteps that are multiples of *Nfreq* since that is when
-averaging is performed.  The global array has # of rows = *Nrepeat*
-and # of columns = Npair+2.  The first column has the time delta (in
-timesteps) between the pairs of input values used to calculate the
-correlation, as described above.  The second column has the number of
-samples contributing to the correlation average, as described above.
-The remaining Npair columns are for I,J pairs of the N input values,
-as determined by the *type* keyword, as described above.
+accessed on timesteps that are multiples of :math:`N_\text{freq}` since that is
+when averaging is performed.  The global array has # of rows
+:math:`N_\text{repeat}` and # of columns :math:`N_\text{pair}+2`.  The first
+column has the time :math:`\Delta t` (in time steps) between the pairs of input
+values used to calculate the correlation, as described above.  The second
+column has the number of samples contributing to the correlation average, as
+described above.  The remaining Npair columns are for :math:`I,J` pairs of the
+:math:`N` input values, as determined by the *type* keyword, as described
+above.
 
-* For *type* = *auto*, the Npair = N columns are ordered: C11, C22, ...,
-  CNN.
-* For *type* = *upper*, the Npair = N\*(N-1)/2 columns are ordered: C12,
-  C13, ..., C1N, C23, ..., C2N, C34, ..., CN-1N.
-* For *type* = *lower*, the Npair = N\*(N-1)/2 columns are ordered: C21,
-  C31, C32, C41, C42, C43, ..., CN1, CN2, ..., CNN-1.
-* For *type* = *auto/upper*, the Npair = N\*(N+1)/2 columns are ordered:
-  C11, C12, C13, ..., C1N, C22, C23, ..., C2N, C33, C34, ..., CN-1N,
-  CNN.
-* For *type* = *auto/lower*, the Npair = N\*(N+1)/2 columns are ordered:
-  C11, C21, C22, C31, C32, C33, C41, ..., C44, CN1, CN2, ..., CNN-1,
-  CNN.
-* For *type* = *full*, the Npair = N\^2 columns are ordered: C11, C12,
-  ..., C1N, C21, C22, ..., C2N, C31, ..., C3N, ..., CN1, ..., CNN-1,
-  CNN.
+* For *type* = *auto*, the :math:`N_\text{pair} = N` columns are ordered:
+  :math:`C_{11}, C_{22}, \dotsc, C_{NN}`
+* For *type* = *upper*, the :math:`N_\text{pair} = N(N-1)/2` columns are
+  ordered: :math:`C_{12}, C_{13}, \dotsc, C_{1N}, C_{23}, \dotsc, C_{2N},
+  C_{34}, \dotsc, C_{N-1,N}`
+* For *type* = *lower*, the :math:`N_\text{pair} = N(N-1)/2` columns are
+  ordered: :math:`C_{21}, C_{31}, C_{32}, C_{41}, C_{42}, C_{43I}, \dotsc,
+  C_{N1}, C_{N2}, \dotsc, C_{N,N-1}`
+* For *type* = *auto/upper*, the :math:`N_\text{pair} = N(N+1)/2` columns are
+  ordered: :math:`C_{11}, C_{12}, C_{13}, \dotsc, C_{1N}, C_{22}, C_{23},
+  \dotsc, C_{2N}, C_{33}, C_{34}, \dotsc, C_{N-1,N}, C_{NN}`
+* For *type* = *auto/lower*, the :math:`N_\text{pair} = N(N+1)/2` columns are
+  ordered: :math:`C_{11}, C_{21}, C_{22}, C_{31}, C_{32}, C_{33}, C_{41},
+  \dotsc, C_{44}, C_{N1}, C_{N2}, \dotsc, C_{N,N-1}, C_{NN}`
+* For *type* = *full*, the :math:`N_\text{pair} = N^2` columns are ordered:
+  :math:`C_{11}, C_{12}, \dotsc, C_{1N}, C_{21}, C_{22}, \dotsc, C_{2N},
+  C_{31}, \dotsc, C_{3N}, \dotsc, C_{N1}, \dotsc, C_{N,N-1}, C_{NN}`
 
-The array values calculated by this fix are treated as intensive.  If
+The array values calculated by this fix are treated as extensive.  If
 you need to divide them by the number of atoms, you must do this in a
-later processing step, e.g. when using them in a
-:doc:`variable <variable>`.
+later processing step (e.g., when using them in a :doc:`variable <variable>`).
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
@@ -368,7 +386,8 @@ Related commands
 """"""""""""""""
 
 :doc:`fix ave/correlate/long <fix_ave_correlate_long>`,
-:doc:`compute <compute>`, :doc:`fix ave/time <fix_ave_time>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`,
+:doc:`compute <compute>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`,
 :doc:`fix ave/histo <fix_ave_histo>`, :doc:`variable <variable>`
 
 Default
diff --git a/doc/src/fix_ave_correlate_long.rst b/doc/src/fix_ave_correlate_long.rst
index a69d8f5695..d5120b1af5 100644
--- a/doc/src/fix_ave_correlate_long.rst
+++ b/doc/src/fix_ave_correlate_long.rst
@@ -6,14 +6,14 @@ fix ave/correlate/long command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/correlate/long Nevery Nfreq value1 value2 ... keyword args ...
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * ave/correlate/long = style name of this fix command
-* Nevery = use input values every this many timesteps
-* Nfreq = save state of the time correlation functions every this many timesteps
+* Nevery = use input values every this many time steps
+* Nfreq = save state of the time correlation functions every this many time steps
 * one or more input values can be listed
 * value = c_ID, c_ID[N], f_ID, f_ID[N], v_name
 
@@ -38,7 +38,7 @@ Syntax
          auto/lower = auto + lower
          full = correlate each value with every other value, including itself = auto + upper + lower
        *start* args = Nstart
-         Nstart = start accumulating correlations on this timestep
+         Nstart = start accumulating correlations on this time step
        *file* arg = filename
          filename = name of file to output correlation data to
        *overwrite* arg = none = overwrite output file with only latest output
@@ -66,10 +66,11 @@ Examples
 Description
 """""""""""
 
-This fix is similar in spirit and syntax to the :doc:`fix ave/correlate <fix_ave_correlate>`.
+This fix is similar in spirit and syntax to the
+:doc:`fix ave/correlate <fix_ave_correlate>`.
 However, this fix allows the efficient calculation of time correlation
 functions on-the-fly over extremely long time windows with little
-additional CPU overhead, using a multiple-tau method
+additional CPU overhead, using a multiple-:math:`\tau` method
 :ref:`(Ramirez) <Ramirez>` that decreases the resolution of the stored
 correlation function with time.  It is not a full drop-in replacement.
 
@@ -78,37 +79,41 @@ specified values may represent calculations performed by computes and
 fixes which store their own "group" definitions.
 
 Each listed value can be the result of a compute or fix or the
-evaluation of an equal-style variable. See the :doc:`fix ave/correlate <fix_ave_correlate>` page for details.
+evaluation of an equal-style variable. See the
+:doc:`fix ave/correlate <fix_ave_correlate>` page for details.
 
-The *Nevery* and *Nfreq* arguments specify on what timesteps the input
-values will be used to calculate correlation data, and the frequency
-with which the time correlation functions will be output to a file.
-Note that there is no *Nrepeat* argument, unlike the :doc:`fix ave/correlate <fix_ave_correlate>` command.
+The *Nevery* and *Nfreq* arguments specify on what time steps the input
+values will be used to calculate correlation data and the frequency
+with which the time correlation functions will be output to a file,
+respectively.
+Note that there is no *Nrepeat* argument, unlike the
+:doc:`fix ave/correlate <fix_ave_correlate>` command.
 
 The optional keywords *ncorr*, *nlen*, and *ncount* are unique to this
 command and determine the number of correlation points calculated and
 the memory and CPU overhead used by this calculation. *Nlen* and
 *ncount* determine the amount of averaging done at longer correlation
-times.  The default values *nlen=16*, *ncount=2* ensure that the
-systematic error of the multiple-tau correlator is always below the
+times.  The default values *nlen* = 16 and *ncount* = 2 ensure that the
+systematic error of the multiple-:math:`\tau` correlator is always below the
 level of the statistical error of a typical simulation (which depends
 on the ensemble size and the simulation length).
 
 The maximum correlation time (in time steps) that can be reached is
-given by the formula (nlen-1) \* ncount\^(ncorr-1).  Longer correlation
+given by the formula :math:`(nlen-1) ncount^{(ncorr-1)}`.  Longer correlation
 times are discarded and not calculated.  With the default values of
-the parameters (ncorr=20, nlen=16 and ncount=2), this corresponds to
-7864320 time steps.  If longer correlation times are needed, the value
-of ncorr should be increased. Using nlen=16 and ncount=2, with
-ncorr=30, the maximum number of steps that can be correlated is
-80530636808.  If ncorr=40, correlation times in excess of 8e12 time
-steps can be calculated.
+the parameters (:math:`ncorr=20`, :math:`nlen=16` and :math:`ncount=2`),
+this corresponds to 7864320 time steps.  If longer correlation times are
+needed, the value of ncorr should be increased. Using :math:`nlen=16` and
+:math:`ncount=2`, with :math:`ncorr=30`, the maximum number of steps that can
+be correlated is 80530636808.  If :math:`ncorr=40`, correlation times in excess
+of :math:`8\times 10^{12}` time steps can be calculated.
 
 The total memory needed for each correlation pair is roughly
-4\*ncorr\*nlen\*8 bytes. With the default values of the parameters, this
-corresponds to about 10 KB.
+:math:`4 \times ncorr\times nlen \times 8` bytes.
+With the default values of the parameters, this corresponds to about 10 KB.
 
-For the meaning of the additional optional keywords, see the :doc:`fix ave/correlate <fix_ave_correlate>` doc page.
+For the meaning of the additional optional keywords, see the
+:doc:`fix ave/correlate <fix_ave_correlate>` doc page.
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
@@ -128,7 +133,8 @@ Restrictions
 """"""""""""
 
 This compute is part of the EXTRA-FIX package.  It is only enabled if
-LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+LAMMPS was built with that package.  See the
+:doc:`Build package <Build_package>` page for more info.
 
 Related commands
 """"""""""""""""
@@ -140,8 +146,9 @@ Default
 
 none
 
-The option defaults for keywords that are also keywords for the :doc:`fix ave/correlate <fix_ave_correlate>` command are as follows: type =
-auto, start = 0, no file output, title 1,2 = strings as described on
+The option defaults for keywords that are also keywords for the
+:doc:`fix ave/correlate <fix_ave_correlate>` command are as follows:
+type = auto, start = 0, no file output, title 1,2 = strings as described on
 the :doc:`fix ave/correlate <fix_ave_correlate>` doc page.
 
 The option defaults for keywords unique to this command are as
diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst
index 5d36a372c3..56671c30f5 100644
--- a/doc/src/fix_ave_histo.rst
+++ b/doc/src/fix_ave_histo.rst
@@ -10,7 +10,7 @@ fix ave/histo/weight command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID style Nevery Nrepeat Nfreq lo hi Nbin value1 value2 ... keyword args ...
 
@@ -22,7 +22,7 @@ Syntax
 * lo,hi = lo/hi bounds within which to histogram
 * Nbin = # of histogram bins
 * one or more input values can be listed
-* value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name
+* value = *x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, *fz*, c_ID, c_ID[N], f_ID, f_ID[N], v_name
 
   .. parsed-literal::
 
@@ -126,26 +126,27 @@ length.  The first value (a scalar or vector) is what is histogrammed
 into bins, in the same manner the fix ave/histo command operates.  The
 second value (a scalar or vector) is used as a "weight".  This means
 that instead of each value tallying a "1" to its bin, the
-corresponding weight is tallied.  E.g. The Nth entry (weight) in the
-second vector is tallied to the bin corresponding to the Nth entry in
-the first vector.
+corresponding weight is tallied.  For example, the :math:`N^\text{th}` entry
+(weight) in the second vector is tallied to the bin corresponding to the
+:math:`N^\text{th}` entry in the first vector.
 
 ----------
 
 For input values from a compute or fix or variable, the bracketed
 index I can be specified using a wildcard asterisk with the index to
 effectively specify multiple values.  This takes the form "\*" or
-"\*n" or "n\*" or "m\*n".  If N = the size of the vector (for *mode* =
-scalar) or the number of columns in the array (for *mode* = vector),
-then an asterisk with no numeric values means all indices from 1 to N.
+"\*n" or "m\*" or "m\*n".  If :math:`N` is the size of the vector
+(for *mode* = scalar) or the number of columns in the array
+(for *mode* = vector), then an asterisk with no numeric values means all
+indices from 1 to :math:`N`\ .
 A leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
+trailing asterisk means all indices from m to :math:`N` (inclusive).  A middle
 asterisk means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual elements of the
-vector or columns of the array had been listed one by one.  E.g. these
-2 fix ave/histo commands are equivalent, since the :doc:`compute
-com/chunk <compute_com_chunk>` command creates a global array with 3
+vector or columns of the array had been listed one by one.  For example, the
+following two fix ave/histo commands are equivalent, since the :doc:`compute
+com/chunk <compute_com_chunk>` command creates a global array with three
 columns:
 
 .. code-block:: LAMMPS
@@ -164,31 +165,35 @@ columns:
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used in order to contribute to the
-histogram.  The final histogram is generated on timesteps that are
-multiple of *Nfreq*\ .  It is averaged over *Nrepeat* histograms,
-computed in the preceding portion of the simulation every *Nevery*
-timesteps.  *Nfreq* must be a multiple of *Nevery* and *Nevery* must
-be non-zero even if *Nrepeat* is 1.  Also, the timesteps
-contributing to the histogram value cannot overlap,
-i.e. Nrepeat\*Nevery can not exceed Nfreq.
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what time steps the input values will be used in order to
+contribute to the histogram.  The final histogram is generated on time steps
+that are multiple of :math:`N_\text{freq}`\ .  It is averaged over
+:math:`N_\text{repeat}` histograms, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` time steps.
+:math:`N_\text{freq}` must be a multiple of :math:`N_\text{every}` and
+:math:`N_\text{every}` must be non-zero even if :math:`N_\text{repeat}` is 1.
+Also, the time steps contributing to the histogram value cannot overlap
+(i.e., :math:`N_\text{repeat}\times N_\text{every}` cannot exceed
+:math:`N_\text{freq}`).
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values
-on timesteps 90,92,94,96,98,100 will be used to compute the final
-histogram on timestep 100.  Similarly for timesteps
-190,192,194,196,198,200 on timestep 200, etc.  If Nrepeat=1 and Nfreq
-= 100, then no time averaging of the histogram is done; a histogram is
-simply generated on timesteps 100,200,etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then input values on time steps 90, 92, 94, 96, 98,
+and 100 will be used to compute the final histogram on timestep 100.
+Similarly for timesteps 190, 192, 194, 196, 198, and 200 on timestep 200, etc.
+If :math:`N_\text{repeat}=1` and :math:`N_\text{freq} = 100`, then no time
+averaging of the histogram is done; a histogram is simply generated on
+timesteps 100, 200, etc.
 
 ----------
 
-The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
-self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the :doc:`compute property/atom <compute_property_atom>` command and then specifying
-an input value from that compute.
+The atom attribute values (*x*, *y*, *z*, *vx*, *vy*, *vz*, *fx*, *fy*, and
+*fz*) are self-explanatory.  Note that other atom attributes can be used as
+inputs to this fix by using the
+:doc:`compute property/atom <compute_property_atom>` command and then
+specifying an input value from that compute.
 
-If a value begins with "c\_", a compute ID must follow which has been
+If a value begins with "c\_," a compute ID must follow which has been
 previously defined in the input script.  If *mode* = scalar, then if
 no bracketed term is appended, the global scalar calculated by the
 compute is used.  If a bracketed term is appended, the Ith element of
@@ -201,35 +206,38 @@ how I can be specified with a wildcard asterisk to effectively specify
 multiple values.
 
 Note that there is a :doc:`compute reduce <compute_reduce>` command
-which can sum per-atom quantities into a global scalar or vector which
-can thus be accessed by fix ave/histo.  Or it can be a compute defined
-not in your input script, but by :doc:`thermodynamic output <thermo_style>` or other fixes such as :doc:`fix nvt <fix_nh>`
+that can sum per-atom quantities into a global scalar or vector, which
+can then be accessed by fix ave/histo.  It can also be a compute defined
+not in your input script, but by :doc:`thermodynamic output <thermo_style>`
+or other fixes such as :doc:`fix nvt <fix_nh>`
 or :doc:`fix temp/rescale <fix_temp_rescale>`.  See the doc pages for
 these commands which give the IDs of these computes.  Users can also
-write code for their own compute styles and :doc:`add them to LAMMPS <Modify>`.
+write code for their own compute styles and
+:doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "f\_", a fix ID must follow which has been
+If a value begins with "f\_," a fix ID must follow which has been
 previously defined in the input script.  If *mode* = scalar, then if
 no bracketed term is appended, the global scalar calculated by the fix
 is used.  If a bracketed term is appended, the Ith element of the
 global vector calculated by the fix is used.  If *mode* = vector, then
 if no bracketed term is appended, the global or per-atom or local
 vector calculated by the fix is used.  If a bracketed term is
-appended, the Ith column of the global or per-atom or local array
-calculated by the fix is used.  See the discussion above for how I can
-be specified with a wildcard asterisk to effectively specify multiple
-values.
+appended, the :math:`I^\text{th}` column of the global or per-atom or local
+array calculated by the fix is used.  See the discussion above for how
+:math:`I` can be specified with a wildcard asterisk to effectively specify
+multiple values.
 
 Note that some fixes only produce their values on certain timesteps,
-which must be compatible with *Nevery*, else an error will result.
-Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
+which must be compatible with :math:`N_\text{every}`, else an error will
+result.  Users can also write code for their own fix styles and
+:doc:`add them to LAMMPS <Modify>`.
 
-If a value begins with "v\_", a variable name must follow which has
+If a value begins with "v\_," a variable name must follow which has
 been previously defined in the input script.  If *mode* = scalar, then
 only equal-style or vector-style variables can be used, which both
 produce global values.  In this mode, a vector-style variable requires
-a bracketed term to specify the Ith element of the vector calculated
-by the variable.  If *mode* = vector, then only vector-style or
+a bracketed term to specify the :math:`I^\text{th}` element of the vector
+calculated by the variable.  If *mode* = vector, then only vector-style or
 atom-style variables can be used, which produce a global or per-atom
 vector respectively.  The vector-style variable must be used without a
 bracketed term.  See the :doc:`variable <variable>` command for details.
@@ -259,44 +267,44 @@ keyword should be used to specify which output will be used.  The
 remaining input arguments must still be consistent.
 
 The *beyond* keyword determines how input values that fall outside the
-*lo* to *hi* bounds are treated.  Values such that *lo* <= value <=
-*hi* are assigned to one bin.  Values on a bin boundary are assigned
-to the lower of the 2 bins.  If *beyond* is set to *ignore* then
-values < *lo* and values > *hi* are ignored, i.e. they are not binned.
-If *beyond* is set to *end* then values < *lo* are counted in the
-first bin and values > *hi* are counted in the last bin.  If *beyond*
-is set to *extend* then two extra bins are created, so that there are
-Nbins+2 total bins.  Values < *lo* are counted in the first bin and
-values > *hi* are counted in the last bin (Nbins+2).  Values between
-*lo* and *hi* (inclusive) are counted in bins 2 through Nbins+1.  The
-"coordinate" stored and printed for these two extra bins is *lo* and
-*hi*\ .
+*lo* to *hi* bounds are treated.  Values such that *lo* :math:`\le` value
+:math:`\le` *hi* are assigned to one bin.  Values on a bin boundary are
+assigned to the lower of the two bins.  If *beyond* is set to *ignore* then
+values :math:`<` *lo* and values :math:`>` *hi* are ignored (i.e., they are not
+binned). If *beyond* is set to *end*, then values :math:`<` *lo* are counted in
+the first bin and values :math:`>` *hi* are counted in the last bin.
+If *beyond* is set to *extend*, then two extra bins are created so that there
+are :math:`N_\text{bins}+2` total bins.  Values :math:`<` *lo* are counted in
+the first bin and values :math:`>` *hi* are counted in the last bin
+:math:`(N_\text{bins}+2)`\ .  Values between
+*lo* and *hi* (inclusive) are counted in bins 2 through
+:math:`N_\text{bins}+1`\ .  The "coordinate" stored and printed for these two
+extra bins is *lo* and *hi*\ .
 
-The *ave* keyword determines how the histogram produced every *Nfreq*
-steps are averaged with histograms produced on previous steps that
-were multiples of *Nfreq*, before they are accessed by another output
-command or written to a file.
+The *ave* keyword determines how the histogram produced every
+:math:`N_\text{freq}` steps are averaged with histograms produced on previous
+steps that were multiples of :math:`N_\text{freq}`, before they are accessed by
+another output command or written to a file.
 
 If the *ave* setting is *one*, then the histograms produced on
-timesteps that are multiples of *Nfreq* are independent of each other;
-they are output as-is without further averaging.
+timesteps that are multiples of :math:`N_\text{freq}` are independent of each
+other; they are output as-is without further averaging.
 
 If the *ave* setting is *running*, then the histograms produced on
-timesteps that are multiples of *Nfreq* are summed and averaged in a
-cumulative sense before being output.  Each bin value in the histogram
-is thus the average of the bin value produced on that timestep with
-all preceding values for the same bin.  This running average begins
-when the fix is defined; it can only be restarted by deleting the fix
-via the :doc:`unfix <unfix>` command, or by re-defining the fix by
-re-specifying it.
+timesteps that are multiples of :math:`N_\text{freq}` are summed and averaged
+in a cumulative sense before being output.  Each bin value in the histogram
+is thus the average of the bin value produced on that timestep with all
+preceding values for the same bin.  This running average begins when the fix is
+defined; it can only be restarted by deleting the fix via the
+:doc:`unfix <unfix>` command, or by re-defining the fix by re-specifying it.
 
 If the *ave* setting is *window*, then the histograms produced on
-timesteps that are multiples of *Nfreq* are summed within a moving
-"window" of time, so that the last M histograms are used to produce
-the output.  E.g. if M = 3 and Nfreq = 1000, then the output on step
-10000 will be the combined histogram of the individual histograms on
-steps 8000,9000,10000.  Outputs on early steps will be sums over less
-than M histograms if they are not available.
+timesteps that are multiples of :math:`N_\text{freq}` are summed within a
+moving "window" of time, so that the last :math:`M` histograms are used to
+produce the output (e.g., if :math:`M = 3` and :math:`N_\text{freq} = 1000`,
+then the output on step 10000 will be the combined histogram of the individual
+histograms on steps 8000, 9000, and 10000.  Outputs on early steps will be sums
+over less than :math:`M` histograms if they are not available.
 
 The *start* keyword specifies what timestep histogramming will begin
 on.  The default is step 0.  Often input values can be 0.0 at time 0,
@@ -321,8 +329,8 @@ The *overwrite* keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
 output.  This option can only be used with the *ave running* setting.
 
-The *title1* and *title2* and *title3* keywords allow specification of
-the strings that will be printed as the first 3 lines of the output
+The *title1*, *title2*, and *title3* keywords allow specification of
+the strings that will be printed as the first three lines of the output
 file, assuming the *file* keyword was used.  LAMMPS uses default
 values for each of these, so they do not need to be specified.
 
@@ -336,7 +344,7 @@ By default, these header lines are as follows:
 
 In the first line, ID is replaced with the fix-ID.  The second line
 describes the six values that are printed at the first of each section
-of output.  The third describes the 4 values printed for each bin in
+of output.  The third describes the four values printed for each bin in
 the histogram.
 
 ----------
@@ -344,13 +352,14 @@ the histogram.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.
+None of the :doc:`fix_modify <fix_modify>` options are relevant to this fix.
 
 This fix produces a global vector and global array which can be
 accessed by various :doc:`output commands <Howto_output>`.  The values
-can only be accessed on timesteps that are multiples of *Nfreq* since
-that is when a histogram is generated.  The global vector has 4
+can only be accessed on timesteps that are multiples of :math:`N_\text{freq}`
+since that is when a histogram is generated.  The global vector has four
 values:
 
 * 1 = total counts in the histogram
@@ -358,19 +367,20 @@ values:
 * 3 = min value of all input values, including ones not histogrammed
 * 4 = max value of all input values, including ones not histogrammed
 
-The global array has # of rows = Nbins and # of columns = 3.  The
+The global array has :math:`N_\text{bins}` rows and three columns.  The
 first column has the bin coordinate, the second column has the count of
 values in that histogram bin, and the third column has the bin count
 divided by the total count (not including missing counts), so that the
 values in the third column sum to 1.0.
 
 The vector and array values calculated by this fix are all treated as
-intensive.  If this is not the case, e.g. due to histogramming
-per-atom input values, then you will need to account for that when
+intensive.  If this is not the case (e.g., due to histogramming
+per-atom input values), then you will need to account for that when
 interpreting the values produced by this fix.
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.
+This fix is not invoked during :doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
@@ -379,7 +389,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
+:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`,
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/time <fix_ave_time>`,
 :doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`,
 
 Default
diff --git a/doc/src/fix_ave_time.rst b/doc/src/fix_ave_time.rst
index bcc7dd4997..782f0850cc 100644
--- a/doc/src/fix_ave_time.rst
+++ b/doc/src/fix_ave_time.rst
@@ -6,15 +6,15 @@ fix ave/time command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID ave/time Nevery Nrepeat Nfreq value1 value2 ... keyword args ...
 
 * ID, group-ID are documented in :doc:`fix <fix>` command
 * ave/time = style name of this fix command
-* Nevery = use input values every this many timesteps
+* Nevery = use input values every this many time steps
 * Nrepeat = # of times to use input values for calculating averages
-* Nfreq = calculate averages every this many timesteps
+* Nfreq = calculate averages every this many time steps
 * one or more input values can be listed
 * value = c_ID, c_ID[N], f_ID, f_ID[N], v_name
 
@@ -40,7 +40,7 @@ Syntax
          running = output cumulative average of all previous Nfreq steps
          window M = output average of M most recent Nfreq steps
        *start* args = Nstart
-         Nstart = start averaging on this timestep
+         Nstart = start averaging on this time step
        *off* arg = M = do not average this value
          M = value # from 1 to Nvalues
        *file* arg = filename
@@ -69,7 +69,7 @@ Examples
 Description
 """""""""""
 
-Use one or more global values as inputs every few timesteps, and
+Use one or more global values as inputs every few time steps, and
 average them over longer timescales.  The resulting averages can be
 used by other :doc:`output commands <Howto_output>` such as
 :doc:`thermo_style custom <thermo_style>`, and can also be written to a
@@ -86,9 +86,11 @@ Each listed value can be the result of a :doc:`compute <compute>` or
 :doc:`variable <variable>`.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.  If
 you wish to spatial- or time-average or histogram per-atom quantities
-from a compute, fix, or variable, then see the :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`,
+from a compute, fix, or variable, then see the
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/atom <fix_ave_atom>`,
 or :doc:`fix ave/histo <fix_ave_histo>` commands.  If you wish to sum a
-per-atom quantity into a single global quantity, see the :doc:`compute reduce <compute_reduce>` command.
+per-atom quantity into a single global quantity, see the
+:doc:`compute reduce <compute_reduce>` command.
 
 :doc:`Computes <compute>` that produce global quantities are those which
 do not have the word *atom* in their style name.  Only a few
@@ -100,13 +102,13 @@ be used, since they produce per-atom values.
 
 The input values must either be all scalars or all vectors depending
 on the setting of the *mode* keyword.  In both cases, the averaging is
-performed independently on each input value.  I.e. each input scalar
+performed independently on each input value (i.e., each input scalar
 is averaged independently or each element of each input vector is
-averaged independently.
+averaged independently).
 
 If *mode* = scalar, then the input values must be scalars, or vectors
-with a bracketed term appended, indicating the Ith value of the vector
-is used.
+with a bracketed term appended, indicating the :math:`I^\text{th}` value of the
+vector is used.
 
 If *mode* = vector, then the input values must be vectors, or arrays
 with a bracketed term appended, indicating the Ith column of the array
@@ -118,17 +120,17 @@ the vector or number of rows in the array.
 For input values from a compute or fix or variable, the bracketed
 index I can be specified using a wildcard asterisk with the index to
 effectively specify multiple values.  This takes the form "\*" or
-"\*n" or "n\*" or "m\*n".  If N = the size of the vector (for *mode* =
+"\*n" or "m\*" or "m\*n".  If :math:`N` is the size of the vector (for *mode* =
 scalar) or the number of columns in the array (for *mode* = vector),
-then an asterisk with no numeric values means all indices from 1 to N.
-A leading asterisk means all indices from 1 to n (inclusive).  A
-trailing asterisk means all indices from n to N (inclusive).  A middle
-asterisk means all indices from m to n (inclusive).
+then an asterisk with no numeric values means all indices from 1 to :math:`N`.
+A leading asterisk means all indices from 1 to n (inclusive).  A trailing
+asterisk means all indices from n to :math:`N` (inclusive).  A middle asterisk
+means all indices from m to n (inclusive).
 
 Using a wildcard is the same as if the individual elements of the
-vector or columns of the array had been listed one by one.  E.g. these
-2 fix ave/time commands are equivalent, since the :doc:`compute rdf
-<compute_rdf>` command creates, in this case, a global array with 3
+vector or columns of the array had been listed one by one.  For example, the
+following two fix ave/time commands are equivalent, since the :doc:`compute rdf
+<compute_rdf>` command creates, in this case, a global array with three
 columns, each of length 50:
 
 .. code-block:: LAMMPS
@@ -147,22 +149,24 @@ columns, each of length 50:
 
 ----------
 
-The *Nevery*, *Nrepeat*, and *Nfreq* arguments specify on what
-timesteps the input values will be used in order to contribute to the
-average.  The final averaged quantities are generated on timesteps
-that are a multiple of *Nfreq*\ .  The average is over *Nrepeat*
-quantities, computed in the preceding portion of the simulation every
-*Nevery* timesteps.  *Nfreq* must be a multiple of *Nevery* and
-*Nevery* must be non-zero even if *Nrepeat* is 1.  Also, the timesteps
+The :math:`N_\text{every}`, :math:`N_\text{repeat}`, and :math:`N_\text{freq}`
+arguments specify on what time steps the input values will be used in order to
+contribute to the average.  The final averaged quantities are generated on
+time steps that are a multiple of :math:`N_\text{freq}`\ .  The average is over
+:math:`N_\text{repeat}` quantities, computed in the preceding portion of the
+simulation every :math:`N_\text{every}` time steps.  :math:`N_\text{freq}` must
+be a multiple of :math:`N_\text{every}` and :math:`N_\text{every}` must be
+non-zero even if :math:`N_\text{repeat} = 1`.  Also, the time steps
 contributing to the average value cannot overlap,
 i.e. Nrepeat\*Nevery can not exceed Nfreq.
 
-For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
-timesteps 90,92,94,96,98,100 will be used to compute the final average
-on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
-timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
-averaging is done; values are simply generated on timesteps
-100,200,etc.
+For example, if :math:`N_\text{every}=2`, :math:`N_\text{repeat}=6`, and
+:math:`N_\text{freq}=100`, then values on time steps 90, 92, 94, 96, 98, and
+100 will be used to compute the final average on time step 100.  Similarly for
+time steps 190, 192, 194, 196, 198, and 200 on time step 200, etc.
+If :math:`N_\text{repeat}=1` and :math:`N_\text{freq} = 100`, then no time
+averaging is done; values are simply generated on time steps
+100, 200, etc.
 
 ----------
 
@@ -178,8 +182,8 @@ See the discussion above for how I can be specified with a wildcard
 asterisk to effectively specify multiple values.
 
 Note that there is a :doc:`compute reduce <compute_reduce>` command
-which can sum per-atom quantities into a global scalar or vector which
-can thus be accessed by fix ave/time.  Or it can be a compute defined
+that can sum per-atom quantities into a global scalar or vector, which
+can then be accessed by fix ave/time.  It can also be a compute defined
 not in your input script, but by :doc:`thermodynamic output
 <thermo_style>` or other fixes such as :doc:`fix nvt <fix_nh>` or
 :doc:`fix temp/rescale <fix_temp_rescale>`.  See the doc pages for
@@ -198,7 +202,7 @@ global array calculated by the fix is used.  See the discussion above
 for how I can be specified with a wildcard asterisk to effectively
 specify multiple values.
 
-Note that some fixes only produce their values on certain timesteps,
+Note that some fixes only produce their values on certain time steps,
 which must be compatible with *Nevery*, else an error will result.
 Users can also write code for their own fix styles and :doc:`add them to LAMMPS <Modify>`.
 
@@ -228,32 +232,32 @@ vectors, or columns of global arrays.  They can also be global arrays,
 which are converted into a series of global vectors (one per column),
 as explained above.
 
-The *ave* keyword determines how the values produced every *Nfreq*
-steps are averaged with values produced on previous steps that were
-multiples of *Nfreq*, before they are accessed by another output
-command or written to a file.
+The *ave* keyword determines how the values produced every
+:math:`N_\text{freq}` steps are averaged with values produced on previous steps
+that were multiples of :math:`N_\text{freq}`, before they are accessed by
+another output command or written to a file.
 
-If the *ave* setting is *one*, then the values produced on timesteps
-that are multiples of *Nfreq* are independent of each other; they are
-output as-is without further averaging.
+If the *ave* setting is *one*, then the values produced on time steps
+that are multiples of :math:`N_\text{freq}` are independent of each other; they
+are output as-is without further averaging.
 
 If the *ave* setting is *running*, then the values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged in a
-cumulative sense before being output.  Each output value is thus the
-average of the value produced on that timestep with all preceding
+time steps that are multiples of :math:`N_\text{freq}` are summed and averaged
+in a cumulative sense before being output.  Each output value is thus the
+average of the value produced on that time step with all preceding
 values.  This running average begins when the fix is defined; it can
 only be restarted by deleting the fix via the :doc:`unfix <unfix>`
 command, or by re-defining the fix by re-specifying it.
 
 If the *ave* setting is *window*, then the values produced on
-timesteps that are multiples of *Nfreq* are summed and averaged within
+time steps that are multiples of *Nfreq* are summed and averaged within
 a moving "window" of time, so that the last M values are used to
-produce the output.  E.g. if M = 3 and Nfreq = 1000, then the output
-on step 10000 will be the average of the individual values on steps
-8000,9000,10000.  Outputs on early steps will average over less than M
-values if they are not available.
+produce the output.  For example, if :math:`M = 3` and
+:math:`N_\text{freq} = 1000`, then the output on step 10000 will be the average
+of the individual values on steps 8000, 9000, and 10000.  Outputs on early
+steps will average over less than :math:`M` values if they are not available.
 
-The *start* keyword specifies what timestep averaging will begin on.
+The *start* keyword specifies what time step averaging will begin on.
 The default is step 0.  Often input values can be 0.0 at time 0, so
 setting *start* to a larger value can avoid including a 0.0 in a
 running or windowed average.
@@ -262,9 +266,9 @@ The *off* keyword can be used to flag any of the input values.  If a
 value is flagged, it will not be time averaged.  Instead the most
 recent input value will always be stored and output.  This is useful
 if one of more of the inputs produced by a compute or fix or variable
-are effectively constant or are simply current values.  E.g. they are
+are effectively constant or are simply current values (e.g., they are
 being written to a file with other time-averaged values for purposes
-of creating well-formatted output.
+of creating well-formatted output).
 
 The *file* keyword allows a filename to be specified.  Every *Nfreq*
 steps, one quantity or vector of quantities is written to the file for
@@ -288,13 +292,13 @@ effort in Python using the *pyyaml*, *pandas*, and *matplotlib*
 packages.
 
 The *overwrite* keyword will continuously overwrite the output file
-with the latest output, so that it only contains one timestep worth of
+with the latest output, so that it only contains one time step worth of
 output.  This option can only be used with the *ave running* setting.
 
 The *format* keyword sets the numeric format of each value when it is
 printed to a file via the *file* keyword.  Note that all values are
 floating point quantities.  The default format is %g.  You can specify
-a higher precision if desired, e.g. %20.16g.
+a higher precision if desired (e.g., %20.16g).
 
 The *title1* and *title2* and *title3* keywords allow specification of
 the strings that will be printed as the first 2 or 3 lines of the
@@ -340,8 +344,8 @@ a YAML format file this name will be in the list of keywords.
 
 This fix produces a global scalar or global vector or global array
 which can be accessed by various :doc:`output commands <Howto_output>`.
-The values can only be accessed on timesteps that are multiples of
-*Nfreq* since that is when averaging is performed.
+The values can only be accessed on time steps that are multiples of
+:math:`N_\text{freq}` since that is when averaging is performed.
 
 A scalar is produced if only a single input value is averaged and
 *mode* = scalar.  A vector is produced if multiple input values are
@@ -354,17 +358,18 @@ of rows = length of the input vectors and # of columns = number of
 inputs.
 
 If the fix produces a scalar or vector, then the scalar and each
-element of the vector can be either "intensive" or "extensive",
+element of the vector can be either "intensive" or "extensive,"
 depending on whether the values contributing to the scalar or vector
-element are "intensive" or "extensive".  If the fix produces an array,
+element are "intensive" or "extensive."  If the fix produces an array,
 then all elements in the array must be the same, either "intensive" or
-"extensive".  If a compute or fix provides the value being time
+"extensive."  If a compute or fix provides the value being time
 averaged, then the compute or fix determines whether the value is
 intensive or extensive; see the page for that compute or fix for
 further info.  Values produced by a variable are treated as intensive.
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 Restrictions
 """"""""""""
@@ -373,7 +378,8 @@ Restrictions
 Related commands
 """"""""""""""""
 
-:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`, :doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/histo <fix_ave_histo>`,
+:doc:`compute <compute>`, :doc:`fix ave/atom <fix_ave_atom>`,
+:doc:`fix ave/chunk <fix_ave_chunk>`, :doc:`fix ave/histo <fix_ave_histo>`,
 :doc:`variable <variable>`, :doc:`fix ave/correlate <fix_ave_correlate>`,
 
 Default
diff --git a/doc/src/fix_aveforce.rst b/doc/src/fix_aveforce.rst
index 414fa497ed..ea535697f4 100644
--- a/doc/src/fix_aveforce.rst
+++ b/doc/src/fix_aveforce.rst
@@ -6,7 +6,7 @@ fix aveforce command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID aveforce fx fy fz keyword value ...
 
@@ -48,13 +48,13 @@ component.  The actual force on each atom is then set to the average
 value plus the component specified in this command.  This means each
 atom in the group receives the same force.
 
-Any of the fx,fy,fz values can be specified as NULL which means the
-force in that dimension is not changed.  Note that this is not the
+Any of the *fx*, *fy*, or *fz* values can be specified as :code:`NULL`, which
+means the force in that dimension is not changed.  Note that this is not the
 same as specifying a 0.0 value, since that sets all forces to the same
 average value without adding in any additional force.
 
-Any of the 3 quantities defining the force components can be specified
-as an equal-style :doc:`variable <variable>`, namely *fx*, *fy*, *fz*\ .
+Any of the three quantities defining the force components, namely *fx*, *fy*,
+and *fz*, can be specified as an equal-style :doc:`variable <variable>`\ .
 If the value is a variable, it should be specified as v_name, where
 name is the variable name.  In this case, the variable will be
 evaluated each timestep, and its value used to determine the average
@@ -78,17 +78,17 @@ to it.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.
 
 The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
 fix. This allows to set at which level of the :doc:`r-RESPA <run_style>`
 integrator the fix is adding its forces. Default is the outermost level.
 
-This fix computes a global 3-vector of forces, which can be accessed
+This fix computes a global three-vector of forces, which can be accessed
 by various :doc:`output commands <Howto_output>`.  This is the total
 force on the group of atoms before the forces on individual atoms are
-changed by the fix.  The vector values calculated by this fix are
-"extensive".
+changed by the fix.  The vector values calculated by this fix are "extensive".
 
 No parameter of this fix can be used with the *start/stop* keywords of
 the :doc:`run <run>` command.
diff --git a/doc/src/fix_balance.rst b/doc/src/fix_balance.rst
index 66457cb61a..7afb077881 100644
--- a/doc/src/fix_balance.rst
+++ b/doc/src/fix_balance.rst
@@ -6,7 +6,7 @@ fix balance command
 Syntax
 """"""
 
-.. parsed-literal::
+.. code-block:: LAMMPS
 
    fix ID group-ID balance Nfreq thresh style args keyword args ...
 
@@ -19,7 +19,7 @@ Syntax
   .. parsed-literal::
 
        shift args = dimstr Niter stopthresh
-         dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
+         dimstr = sequence of letters containing *x* or *y* or *z*, each not more than once
          Niter = # of times to iterate within each dimension of dimstr sequence
          stopthresh = stop balancing when this imbalance threshold is reached
        *rcb* args = none
@@ -72,10 +72,10 @@ perform "static" balancing, before or between runs, see the
 Load-balancing is typically most useful if the particles in the
 simulation box have a spatially-varying density distribution or
 where the computational cost varies significantly between different
-atoms. E.g. a model of a vapor/liquid interface, or a solid with
+atoms (e.g., a model of a vapor/liquid interface, or a solid with
 an irregular-shaped geometry containing void regions, or
-:doc:`hybrid pair style simulations <pair_hybrid>` which combine
-pair styles with different computational cost.  In these cases, the
+:doc:`hybrid pair style simulations <pair_hybrid>` that combine
+pair styles with different computational cost).  In these cases, the
 LAMMPS default of dividing the simulation box volume into a
 regular-spaced grid of 3d bricks, with one equal-volume sub-domain
 per processor, may assign numbers of particles per processor in a
@@ -92,28 +92,30 @@ processor.
 .. note::
 
    The weighting options listed above are documented with the
-   :doc:`balance <balance>` command in :ref:`this section of the balance command <weighted_balance>` doc page.  That section
+   :doc:`balance <balance>` command in :ref:`this section of the balance
+   command <weighted_balance>` doc page.  That section
    describes the various weighting options and gives a few examples of
    how they can be used.  The weighting options are the same for both the
    fix balance and :doc:`balance <balance>` commands.
 
 Note that the :doc:`processors <processors>` command allows some control
 over how the box volume is split across processors.  Specifically, for
-a Px by Py by Pz grid of processors, it allows choice of Px, Py, and
-Pz, subject to the constraint that Px \* Py \* Pz = P, the total number
-of processors.  This is sufficient to achieve good load-balance for
+a :math:`P_x \times P_y \times P_z` grid of processors, it allows choices of
+:math:`P_x`, :math:`P_y`, and :math:`P_z` subject to the constraint that
+:math:`P_x P_y P_z = P`, the total number of processors.
+This is sufficient to achieve good load-balance for
 some problems on some processor counts.  However, all the processor
-sub-domains will still have the same shape and same volume.
+sub-domains will still have the same shape and the same volume.
 
-On a particular timestep, a load-balancing operation is only performed
+On a particular time step, a load-balancing operation is only performed
 if the current "imbalance factor" in particles owned by each processor
 exceeds the specified *thresh* parameter.  The imbalance factor is
 defined as the maximum number of particles (or weight) owned by any
 processor, divided by the average number of particles (or weight) per
-processor.  Thus an imbalance factor of 1.0 is perfect balance.
+processor.  Thus, an imbalance factor of 1.0 is perfect balance.
 
 As an example, for 10000 particles running on 10 processors, if the
-most heavily loaded processor has 1200 particles, then the factor is
+most heavily loaded processor has 1200 particles, then the imbalance factor is
 1.2, meaning there is a 20% imbalance.  Note that re-balances can be
 forced even if the current balance is perfect (1.0) be specifying a
 *thresh* < 1.0.
@@ -125,28 +127,29 @@ forced even if the current balance is perfect (1.0) be specifying a
    may not be achieved.  For example, "grid" methods (defined below) that
    create a logical 3d grid cannot achieve perfect balance for many
    irregular distributions of particles.  Likewise, if a portion of the
-   system is a perfect lattice, e.g. the initial system is generated by
-   the :doc:`create_atoms <create_atoms>` command, then "grid" methods may
-   be unable to achieve exact balance.  This is because entire lattice
-   planes will be owned or not owned by a single processor.
+   system is a perfect, non-rotated lattice (e.g., the initial system is
+   generated by the :doc:`create_atoms <create_atoms>` command with no
+   rotations), then "grid" methods may be unable to achieve exact balance.
+   This is because entire lattice planes will be owned or not owned by a single
+   processor.
 
 .. note::
 
    The imbalance factor is also an estimate of the maximum speed-up
    you can hope to achieve by running a perfectly balanced simulation
-   versus an imbalanced one.  In the example above, the 10000 particle
+   versus an imbalanced one.  In the example above, the 10000-particle
    simulation could run up to 20% faster if it were perfectly balanced,
    versus when imbalanced.  However, computational cost is not strictly
    proportional to particle count, and changing the relative size and
    shape of processor sub-domains may lead to additional computational
-   and communication overheads, e.g. in the PPPM solver used via the
-   :doc:`kspace_style <kspace_style>` command.  Thus you should benchmark
+   and communication overheads (e.g., in the PPPM solver used via the
+   :doc:`kspace_style <kspace_style>` command).  Thus, you should benchmark
    the run times of a simulation before and after balancing.
 
 ----------
 
 The method used to perform a load balance is specified by one of the
-listed styles, which are described in detail below.  There are 2 kinds
+listed styles, which are described in detail below.  There are two kinds
 of styles.
 
 The *shift* style is a "grid" method which produces a logical 3d grid
@@ -198,11 +201,12 @@ The *group-ID* is ignored.  However the impact of balancing on
 different groups of atoms can be affected by using the *group* weight
 style as described below.
 
-The *Nfreq* setting determines how often a re-balance is performed.  If
-*Nfreq* > 0, then re-balancing will occur every *Nfreq* steps.  Each
-time a re-balance occurs, a reneighboring is triggered, so *Nfreq*
-should not be too small.  If *Nfreq* = 0, then re-balancing will be
-done every time reneighboring normally occurs, as determined by the
+The :math:`N_\text{freq}` setting determines how often a re-balance is
+performed.  If :math:`N_\text{freq} > 0`, then re-balancing will occur every
+:math:`N_\text{freq}` steps.  Each time a re-balance occurs, a reneighboring is
+triggered, so :math:`N_\text{freq}` should not be too small.  If
+:math:`N_\text{freq} = 0`, then re-balancing will be done every time
+reneighboring normally occurs, as determined by the
 the :doc:`neighbor <neighbor>` and :doc:`neigh_modify <neigh_modify>`
 command settings.
 
@@ -216,7 +220,7 @@ above.  It changes the positions of cutting planes between processors
 in an iterative fashion, seeking to reduce the imbalance factor.
 
 The *dimstr* argument is a string of characters, each of which must be
-an "x" or "y" or "z".  Each character can appear zero or one time,
+*x* or *y* or *z*.  Each character can appear zero or one time,
 since there is no advantage to balancing on a dimension more than
 once.  You should normally only list dimensions where you expect there
 to be a density variation in the particles.
@@ -224,8 +228,8 @@ to be a density variation in the particles.
 Balancing proceeds by adjusting the cutting planes in each of the
 dimensions listed in *dimstr*, one dimension at a time.  For a single
 dimension, the balancing operation (described below) is iterated on up
-to *Niter* times.  After each dimension finishes, the imbalance factor
-is re-computed, and the balancing operation halts if the *stopthresh*
+to :math:`N_\text{iter}` times.  After each dimension finishes, the imbalance
+factor is re-computed, and the balancing operation halts if the *stopthresh*
 criterion is met.
 
 A re-balance operation in a single dimension is performed using a
@@ -265,15 +269,15 @@ the normal reneighboring procedure.
    by the extent of a processor's sub-domain in one dimension.  The size
    of this bracketing region shrinks based on the local density, as
    described above, which should typically be 1/2 or more every
-   iteration.  Thus if *Niter* is specified as 10, the cutting plane will
-   typically be positioned to better than 1 part in 1000 accuracy
-   (relative to the perfect target position).  For *Niter* = 20, it will
-   be accurate to better than 1 part in a million.  Thus there is no need
-   to set *Niter* to a large value.  This is especially true if you are
-   re-balancing often enough that each time you expect only an incremental
-   adjustment in the cutting planes is necessary.  LAMMPS will check if
-   the threshold accuracy is reached (in a dimension) is less iterations
-   than *Niter* and exit early.
+   iteration.  Thus if :math:`N_\text{iter}` is specified as 10, the cutting
+   plane will typically be positioned to better than 1 part in 1000 accuracy
+   (relative to the perfect target position).  For :math:`N_\text{iter} = 20`,
+   it will be accurate to better than 1 part in a million.  Thus there is no
+   need to set :math:`N_\text{iter}` to a large value.  This is especially true
+   if you are re-balancing often enough that each time you expect only an
+   incremental adjustment in the cutting planes is necessary.  LAMMPS will
+   check if the threshold accuracy is reached (in a dimension) is less
+   iterations than :math:`N_\text{iter}` and exit early.
 
 ----------
 
@@ -281,12 +285,12 @@ The *rcb* style invokes a "tiled" method for balancing, as described
 above.  It performs a recursive coordinate bisectioning (RCB) of the
 simulation domain. The basic idea is as follows.
 
-The simulation domain is cut into 2 boxes by an axis-aligned cut in
+The simulation domain is cut into two boxes by an axis-aligned cut in
 the longest dimension, leaving one new box on either side of the cut.
-All the processors are also partitioned into 2 groups, half assigned
+All the processors are also partitioned into two groups, half assigned
 to the box on the lower side of the cut, and half to the box on the
-upper side.  (If the processor count is odd, one side gets an extra
-processor.)  The cut is positioned so that the number of atoms in the
+upper side.  If the processor count is odd, one side gets an extra
+processor.  The cut is positioned so that the number of atoms in the
 lower box is exactly the number that the processors assigned to that
 box should own for load balance to be perfect.  This also makes load
 balance for the upper box perfect.  The positioning is done
@@ -309,7 +313,7 @@ results of each re-balancing operation.  The file contains the bounds
 of the sub-domain for each processor after the balancing operation
 completes.  The format of the file is compatible with the
 `Pizza.py <pizza_>`_ *mdump* tool which has support for manipulating and
-visualizing mesh files.  An example is shown here for a balancing by 4
+visualizing mesh files.  An example is shown here for a balancing by four
 processors for a 2d problem:
 
 .. parsed-literal::
@@ -349,27 +353,28 @@ processors for a 2d problem:
    3 1 9 10 11 12
    4 1 13 14 15 16
 
-The coordinates of all the vertices are listed in the NODES section, 5
-per processor.  Note that the 4 sub-domains share vertices, so there
+The coordinates of all the vertices are listed in the NODES section, five
+per processor.  Note that the four sub-domains share vertices, so there
 will be duplicate nodes in the list.
 
-The "SQUARES" section lists the node IDs of the 4 vertices in a
+The "SQUARES" section lists the node IDs of the four vertices in a
 rectangle for each processor (1 to 4).
 
-For a 3d problem, the syntax is similar with 8 vertices listed for
-each processor, instead of 4, and "SQUARES" replaced by "CUBES".
+For a 3d problem, the syntax is similar but with eight vertices listed for
+each processor instead of four, and "SQUARES" replaced by "CUBES."
 
 ----------
 
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc:`binary restart files <restart>`.  None of the :doc:`fix_modify <fix_modify>` options
-are relevant to this fix.
+No information about this fix is written to
+:doc:`binary restart files <restart>`.  None of the
+:doc:`fix_modify <fix_modify>` options are relevant to this fix.
 
 This fix computes a global scalar which is the imbalance factor
 after the most recent re-balance and a global vector of length 3 with
-additional information about the most recent re-balancing.  The 3
+additional information about the most recent re-balancing.  The three
 values in the vector are as follows:
 
 * 1 = max # of particles per processor
@@ -380,22 +385,24 @@ As explained above, the imbalance factor is the ratio of the maximum
 number of particles (or total weight) on any processor to the average
 number of particles (or total weight) per processor.
 
-These quantities can be accessed by various :doc:`output commands <Howto_output>`.  The scalar and vector values calculated
-by this fix are "intensive".
+These quantities can be accessed by various
+:doc:`output commands <Howto_output>`.  The scalar and vector values calculated
+by this fix are "intensive."
 
 No parameter of this fix can be used with the *start/stop* keywords of
-the :doc:`run <run>` command.  This fix is not invoked during :doc:`energy minimization <minimize>`.
+the :doc:`run <run>` command.  This fix is not invoked during
+:doc:`energy minimization <minimize>`.
 
 ----------
 
 Restrictions
 """"""""""""
 
-For 2d simulations, the *z* style cannot be used.  Nor can a "z"
+For 2d simulations, the *z* style cannot be used, nor can *z*
 appear in *dimstr* for the *shift* style.
 
 Balancing through recursive bisectioning (\ *rcb* style) requires
-:doc:`comm_style tiled <comm_style>`
+:doc:`comm_style tiled <comm_style>`\ .
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst
index ca47db5e7a..fd0c6f13af 100644
--- a/doc/src/fix_mdi_qm.rst
+++ b/doc/src/fix_mdi_qm.rst
@@ -125,13 +125,14 @@ LAMMPS atom type corresponds to.  This is specified by the atomic
 number of the element, e.g. 13 for Al.  An atomic number must be
 specified for each of the ntypes LAMMPS atom types.  Ntypes is
 typically specified via the create_box command or in the data file
-read by the read_data command.  If this keyword is not specified, then
-this fix will send the LAMMPS atom type for each atom to the MDI
-engine.  If both the LAMMPS driver and the MDI engine are initialized
-so that atom type values are consistent in both codes, then the
-*elements* keyword is not needed.  Otherwise the keyword can be used
-to insure the two codes are consistent in their definition of atomic
-species.
+read by the read_data command.
+
+If this keyword is specified, then this fix will send the MDI
+">ELEMENTS" command to the engine, to insure the two codes are
+consistent in their definition of atomic species.  If this keyword is
+not specified, then this fix will send the MDI >TYPES command to the
+engine.  This is fine if both the LAMMPS driver and the MDI engine are
+initialized so that the atom type values are consistent in both codes.
 
 ----------
 
diff --git a/doc/src/fix_orient_eco.rst b/doc/src/fix_orient_eco.rst
index b2fc71f1f7..2a2580f3cc 100644
--- a/doc/src/fix_orient_eco.rst
+++ b/doc/src/fix_orient_eco.rst
@@ -98,7 +98,7 @@ to track the grain boundary motion throughout the simulation.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-No information about this fix is written to :doc: `binary restart
+No information about this fix is written to :doc:`binary restart
 files <restart>`.
 
 The :doc:`fix_modify <fix_modify>` *energy* option is supported by
diff --git a/doc/src/improper_coeff.rst b/doc/src/improper_coeff.rst
index c7a79571a4..e894eda005 100644
--- a/doc/src/improper_coeff.rst
+++ b/doc/src/improper_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    improper_coeff N args
 
-* N = improper type (see asterisk form below)
+* N = numeric improper type (see asterisk form below), or type label
 * args = coefficients for one or more improper types
 
 Examples
@@ -22,27 +22,34 @@ Examples
    improper_coeff * 80.2 -1 2
    improper_coeff *4 80.2 -1 2
 
+   labelmap improper 1 benzene
+   improper_coeff benzene 300.0 0.0
+
 Description
 """""""""""
 
 Specify the improper force field coefficients for one or more improper
 types.  The number and meaning of the coefficients depends on the
-improper style.  Improper coefficients can also be set in the data
-file read by the :doc:`read_data <read_data>` command or in a restart
-file.
+improper style.  Improper coefficients can also be set in the data file
+read by the :doc:`read_data <read_data>` command or in a restart file.
 
-N can be specified in one of two ways.  An explicit numeric value can
-be used, as in the first example above.  Or a wild-card asterisk can be
-used to set the coefficients for multiple improper types.  This takes
-the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of improper
-types, then an asterisk with no numeric values means all types from 1
-to N.  A leading asterisk means all types from 1 to n (inclusive).  A
-trailing asterisk means all types from n to N (inclusive).  A middle
-asterisk means all types from m to n (inclusive).
+:math:`N` can be specified in one of two ways.  An explicit numeric
+value can be used, as in the first example above.  Or :math:`N` can be a
+type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command.
+
+For numeric values only, a wild-card asterisk can be used to set the
+coefficients for multiple improper types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n".  If :math:`N` = the number of improper types,
+then an asterisk with no numeric values means all types from 1 to
+:math:`N`.  A leading asterisk means all types from 1 to n (inclusive).
+A trailing asterisk means all types from n to :math:`N` (inclusive).  A
+middle asterisk means all types from m to n (inclusive).
 
 Note that using an improper_coeff command can override a previous
-setting for the same improper type.  For example, these commands set
-the coeffs for all improper types, then overwrite the coeffs for just
+setting for the same improper type.  For example, these commands set the
+coeffs for all improper types, then overwrite the coeffs for just
 improper type 2:
 
 .. code-block:: LAMMPS
@@ -53,9 +60,9 @@ improper type 2:
 A line in a data file that specifies improper coefficients uses the
 exact same format as the arguments of the improper_coeff command in an
 input script, except that wild-card asterisks should not be used since
-coefficients for all N types must be listed in the file.  For example,
-under the "Improper Coeffs" section of a data file, the line that
-corresponds to the first example above would be listed as
+coefficients for all :math:`N` types must be listed in the file.  For
+example, under the "Improper Coeffs" section of a data file, the line
+that corresponds to the first example above would be listed as
 
 .. parsed-literal::
 
diff --git a/doc/src/labelmap.rst b/doc/src/labelmap.rst
new file mode 100644
index 0000000000..a709bb1104
--- /dev/null
+++ b/doc/src/labelmap.rst
@@ -0,0 +1,100 @@
+.. index:: labelmap
+
+labelmap command
+==================
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   labelmap option args
+
+* *option* = *atom* or *bond* or *angle* or *dihedral* or *improper* or *clear* or *write*
+
+  .. parsed-literal::
+
+     *clear* = no args
+     *write* arg = filename
+     *atom* or *bond* or *angle* or *dihedral* or *improper*
+       args = list of one or more numeric-type/type-label pairs
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   labelmap atom 3 carbon 4 'c3"' 5 "c1'" 6 "c#"
+   labelmap bond 1 carbonyl 2 nitrile 3 """ c1'-c2" """
+   labelmap atom $(label2type(atom,carbon)) C  # change type label from 'carbon' to 'C'
+   labelmap clear
+   labelmap write mymap.include
+
+Description
+"""""""""""
+
+.. versionadded:: TBD
+
+Define alphanumeric type labels to associate with one or more numeric
+atom, bond, angle, dihedral or improper types.  A collection of type
+labels for all atom types, bond types, etc. is stored as a label map.
+
+The label map can also be defined by the :doc:`read_data <read_data>`
+command when it reads these sections in a data file: Atom Type Labels,
+Bond Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for a general discussion of how type
+labels can be used.
+
+Valid type labels can contain any alphanumeric character, but must not
+start with a number, a '#', or a '*' character.  They can contain other
+standard ASCII characters such as angular or square brackets '<' and '>'
+or '[' and ']', parenthesis '(' and ')', dash '-', underscore '_', plus
+'+' and equals '=' signs and more.  They must not contain blanks or any
+other whitespace.  Note that type labels must be put in single or double
+quotation marks if they contain the '#' character or if they contain a
+double (") or single quotation mark (').  If the label contains both
+a single and a double quotation mark, then triple quotation (""") must
+be used.  When enclosing a type label with quotation marks, the
+LAMMPS input parser may require adding leading or trailing blanks
+around the type label so it can identify the enclosing quotation
+marks.  Those blanks will be removed when defining the label.
+
+A *labelmap* command can only modify the label map for one type-kind
+(atom types, bond types, etc).  Any number of numeric-type/type-label
+pairs may follow.  If a type label already exists for the same numeric
+type, it will be overwritten.  Type labels must be unique; assigning the
+same type label to multiple numeric types within the same type-kind is
+not allowed.  When reading and writing data files, it is required that
+there is a label defined for *every* numeric type within a given
+type-kind in order to write out the type label section for that
+type-kind.
+
+The *clear* option resets the labelmap and thus discards all previous
+settings.
+
+The *write* option takes a filename as argument and writes the current
+label mappings to a file as labelmap commands, so the file can be copied
+into a new LAMMPS input file or read in using the :doc:`include
+<include>` command.
+
+----------
+
+Restrictions
+""""""""""""
+
+This command must come after the simulation box is defined by a
+:doc:`read_data <read_data>`, :doc:`read_restart <read_restart>`, or
+:doc:`create_box <create_box>` command.
+
+Labelmaps are currently not supported when using the KOKKOS package.
+
+Related commands
+""""""""""""""""
+
+:doc:`read_data <read_data>`, :doc:`write_data <write_data>`,
+:doc:`molecule <molecule>`, :doc:`fix bond/react <fix_bond_react>`
+
+Default
+"""""""
+
+none
diff --git a/doc/src/mass.rst b/doc/src/mass.rst
index 3da580df1c..f359ccf3a5 100644
--- a/doc/src/mass.rst
+++ b/doc/src/mass.rst
@@ -10,7 +10,7 @@ Syntax
 
    mass I value
 
-* I = atom type (see asterisk form below)
+* I = atom type (see asterisk form below), or type label
 * value = mass
 
 Examples
@@ -22,6 +22,9 @@ Examples
    mass * 62.5
    mass 2* 62.5
 
+   labelmap atom 1 C
+   mass C 12.01
+
 Description
 """""""""""
 
@@ -30,12 +33,16 @@ values can also be set in the :doc:`read_data <read_data>` data file
 using the "Masses" keyword.  See the :doc:`units <units>` command for
 what mass units to use.
 
-The I index can be specified in one of two ways.  An explicit numeric
-value can be used, as in the first example above.  Or a wild-card
-asterisk can be used to set the mass for multiple atom types.  This
-takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the number of
-atom types, then an asterisk with no numeric values means all types
-from 1 to N.  A leading asterisk means all types from 1 to n
+The I index can be specified in one of several ways.  An explicit
+numeric value can be used, as in the first example above.  Or I can be
+a type label, which is an alphanumeric string defined by the
+:doc:`labelmap <labelmap>` command or in a section of a data file read
+by the :doc:`read_data <read_data>` command, and which converts
+internally to a numeric type. Or a wild-card asterisk can be used to
+set the mass for multiple atom types.  This takes the form "\*" or
+"\*n" or "n\*" or "m\*n", where m and n are numbers.  If N = the
+number of atom types, then an asterisk with no numeric values means
+all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
 (inclusive).
diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst
index b5ee0098bd..d2b8ff185d 100644
--- a/doc/src/mdi.rst
+++ b/doc/src/mdi.rst
@@ -14,7 +14,7 @@ Syntax
 
   .. parsed-literal::
 
-     *engine* args = zero or more keyword arg pairs
+     *engine* args = zero or more keyword/args pairs
        keywords = *elements*
          *elements* args = N_1 N_2 ... N_ntypes
            N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types
@@ -24,7 +24,7 @@ Syntax
        keywords = *mdi* or *infile* or *extra* or *command*
          *mdi* value = args passed to MDI for driver to operate with plugins (required)
          *infile* value = filename the engine will read at start-up (optional)
-         *extra* value = aditional command-line args to pass to engine library when loaded
+         *extra* value = aditional command-line args to pass to engine library when loaded (optional)
          *command* value = a LAMMPS input script command to execute (required)
      *connect* args = none
      *exit* args = none
@@ -289,11 +289,11 @@ are required.  The -name setting can be anything you choose.  MDI
 drivers and engines can query their names to verify they are values
 they expect.
 
-The *infile* keyword is also required.  It is the name of an input
-script which the engine will open and process.  MDI will pass it as a
+The *infile* keyword is optional.  It sets the name of an input script
+which the engine will open and process.  MDI will pass it as a
 command-line argument to the library when it is launched.  The file
 typically contains settings that an MD or QM code will use for its
-subsequent calculations.
+calculations.
 
 The *extra* keyword is optional.  It contains additional command-line
 arguments which MDI will pass to the library when it is launched.
@@ -309,12 +309,12 @@ could specify a filename with multiple LAMMPS commands.
 
 .. note::
 
-   When the single *command* is complete, LAMMPS will send an MDI
-   EXIT command to the plugin engine and the plugin will be removed.
-   The "mdi plugin" command will then exit and the next command
-   (if any) in the LAMMPS input script will be processed.  A subsequent
-   "mdi plugin" command could then load the same library plugin or
-   a different one if desired.
+   When the *command* is complete, LAMMPS will send an MDI EXIT
+   command to the plugin engine and the plugin will be removed.  The
+   "mdi plugin" command will then exit and the next command (if any)
+   in the LAMMPS input script will be processed.  A subsequent "mdi
+   plugin" command could then load the same or a different MDI
+   plugin if desired.
 
 ----------
 
diff --git a/doc/src/molecule.rst b/doc/src/molecule.rst
index f380d82c7d..efa050c673 100644
--- a/doc/src/molecule.rst
+++ b/doc/src/molecule.rst
@@ -70,8 +70,9 @@ and underscores.
 A single template can contain multiple molecules, listed one per file.
 Some of the commands listed above currently use only the first
 molecule in the template, and will issue a warning if the template
-contains multiple molecules.  The :doc:`atom_style template <atom_style>` command allows multiple-molecule templates
-to define a system with more than one templated molecule.
+contains multiple molecules.  The :doc:`atom_style template
+<atom_style>` command allows multiple-molecule templates to define a
+system with more than one templated molecule.
 
 Each filename can be followed by optional keywords which are applied
 only to the molecule in the file as used in this template.  This is to
@@ -88,6 +89,12 @@ molecule file.  E.g. if *toff* = 2, and the file uses atom types
 individual values will be ignored if the molecule template does not
 use that attribute (e.g. no bonds).
 
+.. note::
+
+   Offsets are **ignored** on lines using type labels, as the type
+   labels will determine the actual types directly depending on the
+   current :doc:`labelmap <labelmap>` settings.
+
 The *scale* keyword scales the size of the molecule.  This can be
 useful for modeling polydisperse granular rigid bodies.  The scale
 factor is applied to each of these properties in the molecule file, if
@@ -118,14 +125,18 @@ The format of an individual molecule file is similar but
 (not identical) to the data file read by the :doc:`read_data <read_data>`
 commands, and is as follows.
 
-A molecule file has a header and a body.  The header appears first.
-The first line of the header is always skipped; it typically contains
-a description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with '#' that is ignored.  If the
-line is blank (only white-space after comment is deleted), it is
+A molecule file has a header and a body.  The header appears first.  The
+first line of the header and thus of the molecule file is *always* skipped;
+it typically contains a description of the file or a comment from the software
+that created the file.
+
+Then lines are read one line at a time.  Lines can have a trailing
+comment starting with '#' that is ignored.  There *must* be at least one
+blank between any valid content and the comment.  If the line is blank
+(i.e. contains only white-space after comments are deleted), it is
 skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it does not contain a header
-keyword, the line begins the body of the file.
+value(s) is/are read from the line.  A line that is *not* blank and does
+*not* contains a header keyword begins the body of the file.
 
 The body of the file contains zero or more sections.  The first line
 of a section has only a keyword.  The next line is skipped.  The
@@ -173,31 +184,43 @@ These are the allowed section keywords for the body of the file.
 * *Special Bond Counts, Special Bonds* = special neighbor info
 * *Shake Flags, Shake Atoms, Shake Bond Types* = SHAKE info
 
+For the Types, Bonds, Angles, Dihedrals, and Impropers sections, each
+atom/bond/angle/etc type can be specified either as a number (numeric
+type) or as an alphanumeric type label.  The latter is only allowed if
+type labels have been defined, either by the :doc:`labelmap
+<labelmap>` command or in data files read by the :doc:`read_data
+<read_data>` command which have sections for Atom Type Labels, Bond
+Type Labels, Angle Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+When using type labels, any values specified as *offset* are ignored.
+
 If a Bonds section is specified then the Special Bond Counts and
 Special Bonds sections can also be used, if desired, to explicitly
 list the 1-2, 1-3, 1-4 neighbors within the molecule topology (see
 details below).  This is optional since if these sections are not
 included, LAMMPS will auto-generate this information.  Note that
 LAMMPS uses this info to properly exclude or weight bonded pairwise
-interactions between bonded atoms.  See the
-:doc:`special_bonds <special_bonds>` command for more details.  One
-reason to list the special bond info explicitly is for the
-:doc:`thermalized Drude oscillator model <Howto_drude>` which treats the
-bonds between nuclear cores and Drude electrons in a different manner.
+interactions between bonded atoms.  See the :doc:`special_bonds
+<special_bonds>` command for more details.  One reason to list the
+special bond info explicitly is for the :doc:`thermalized Drude
+oscillator model <Howto_drude>` which treats the bonds between nuclear
+cores and Drude electrons in a different manner.
 
 .. note::
 
-   Whether a section is required depends on how the molecule
-   template is used by other LAMMPS commands.  For example, to add a
-   molecule via the :doc:`fix deposit <fix_deposit>` command, the Coords
-   and Types sections are required.  To add a rigid body via the :doc:`fix pour <fix_pour>` command, the Bonds (Angles, etc) sections are not
+   Whether a section is required depends on how the molecule template
+   is used by other LAMMPS commands.  For example, to add a molecule
+   via the :doc:`fix deposit <fix_deposit>` command, the Coords and
+   Types sections are required.  To add a rigid body via the :doc:`fix
+   pour <fix_pour>` command, the Bonds (Angles, etc) sections are not
    required, since the molecule will be treated as a rigid body.  Some
    sections are optional.  For example, the :doc:`fix pour <fix_pour>`
    command can be used to add "molecules" which are clusters of
    finite-size granular particles.  If the Diameters section is not
-   specified, each particle in the molecule will have a default diameter
-   of 1.0.  See the doc pages for LAMMPS commands that use molecule
-   templates for more details.
+   specified, each particle in the molecule will have a default
+   diameter of 1.0.  See the doc pages for LAMMPS commands that use
+   molecule templates for more details.
 
 Each section is listed below in alphabetic order.  The format of each
 section is described including the number of lines it must contain and
@@ -222,7 +245,7 @@ order.
 
 * one line per atom
 * line syntax: ID type
-* type = atom type of atom
+* type = atom type of atom (1-Natomtype, or type label)
 
 ----------
 
@@ -289,7 +312,7 @@ included, the default mass for each atom is derived from its volume
 
 * one line per bond
 * line syntax: ID type atom1 atom2
-* type = bond type (1-Nbondtype)
+* type = bond type (1-Nbondtype, or type label)
 * atom1,atom2 = IDs of atoms in bond
 
 The IDs for the two atoms in each bond should be values
@@ -301,7 +324,7 @@ from 1 to Natoms, where Natoms = # of atoms in the molecule.
 
 * one line per angle
 * line syntax: ID type atom1 atom2 atom3
-* type = angle type (1-Nangletype)
+* type = angle type (1-Nangletype, or type label)
 * atom1,atom2,atom3 = IDs of atoms in angle
 
 The IDs for the three atoms in each angle should be values from 1 to
@@ -315,7 +338,7 @@ which the angle is computed) is the atom2 in the list.
 
 * one line per dihedral
 * line syntax: ID type atom1 atom2 atom3 atom4
-* type = dihedral type (1-Ndihedraltype)
+* type = dihedral type (1-Ndihedraltype, or type label)
 * atom1,atom2,atom3,atom4 = IDs of atoms in dihedral
 
 The IDs for the four atoms in each dihedral should be values from 1 to
@@ -328,7 +351,7 @@ ordered linearly within the dihedral.
 
 * one line per improper
 * line syntax: ID type atom1 atom2 atom3 atom4
-* type = improper type (1-Nimpropertype)
+* type = improper type (1-Nimpropertype, or type label)
 * atom1,atom2,atom3,atom4 = IDs of atoms in improper
 
 The IDs for the four atoms in each improper should be values from 1 to
@@ -447,11 +470,15 @@ This section is only needed when molecules created using the template
 will be constrained by SHAKE via the "fix shake" command.  The other
 two Shake sections must also appear in the file.
 
-The a,b,c values are bond types (from 1 to Nbondtypes) for all bonds
-in the SHAKE cluster that this atom belongs to.  The number of values
-that must appear is determined by the shake flag for the atom (see the
-Shake Flags section above).  All atoms in a particular cluster should
-list their a,b,c values identically.
+The a,b,c values are bond types for all bonds in the SHAKE cluster that
+this atom belongs to.  Bond types may be either numbers (from 1 to Nbondtypes)
+or bond type labels as defined by the :doc:`labelmap <labelmap>` command
+or a "Bond Type Labels" section of a data file.
+
+
+The number of values that must appear is determined by the shake flag
+for the atom (see the Shake Flags section above).  All atoms in a
+particular cluster should list their a,b,c values identically.
 
 If flag = 0, no a,b,c values are listed on the line, just the
 (ignored) ID.
@@ -459,8 +486,9 @@ If flag = 0, no a,b,c values are listed on the line, just the
 If flag = 1, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
-the second non-central atom (value c in the Shake Atoms section), and c =
-the angle type (1 to Nangletypes) of the angle between the 3 atoms.
+the second non-central atom (value c in the Shake Atoms section), and c
+= the angle type (1 to Nangletypes, or angle type label) of the angle
+between the 3 atoms.
 
 If flag = 2, only a is listed, where a = bondtype of the bond between
 the 2 atoms in the cluster.
@@ -473,9 +501,9 @@ and the second non-central atom (value c in the Shake Atoms section).
 If flag = 4, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
-the second non-central atom (value c in the Shake Atoms section), and c =
-bondtype of the bond between the central atom and the third non-central
-atom (value d in the Shake Atoms section).
+the second non-central atom (value c in the Shake Atoms section), and c
+= bondtype of the bond between the central atom and the third
+non-central atom (value d in the Shake Atoms section).
 
 See the :doc:`fix shake <fix_shake>` page for a further description
 of SHAKE clusters.
diff --git a/doc/src/pair_coeff.rst b/doc/src/pair_coeff.rst
index 9b9bedd63d..83519a2051 100644
--- a/doc/src/pair_coeff.rst
+++ b/doc/src/pair_coeff.rst
@@ -10,7 +10,7 @@ Syntax
 
    pair_coeff I J args
 
-* I,J = atom types (see asterisk form below)
+* I,J = numeric atom types (see asterisk form below), or type labels
 * args = coefficients for one or more pairs of atom types
 
 Examples
@@ -26,6 +26,10 @@ Examples
    pair_coeff * 3 morse.table ENTRY1
    pair_coeff 1 2 lj/cut 1.0 1.0 2.5 # (for pair_style hybrid)
 
+   labelmap atom 1 C
+   labelmap atom 2 H
+   pair_coeff C H 1.0 1.0 2.5
+
 Description
 """""""""""
 
@@ -34,20 +38,27 @@ atom types.  The number and meaning of the coefficients depends on the
 pair style.  Pair coefficients can also be set in the data file read
 by the :doc:`read_data <read_data>` command or in a restart file.
 
-I and J can be specified in one of two ways.  Explicit numeric values
-can be used for each, as in the first example above.  I <= J is
-required.  LAMMPS sets the coefficients for the symmetric J,I
-interaction to the same values.
+I and J can be specified in one of several ways.  Explicit numeric
+values can be used for each, as in the first example above.  Or, one
+or both of the types in the I,J pair can be a type label, which is an
+alphanumeric string defined by the :doc:`labelmap <labelmap>` command
+or in a section of a data file read by the :doc:`read_data
+<read_data>` command, and which converts internally to a numeric type.
+Internally, LAMMPS will set coefficients for the symmetric J,I
+interaction to the same values as the I,J interaction.
 
-A wildcard asterisk can be used in place of or in conjunction with the
-I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "\*" or "\*n" or "n\*" or "m\*n".  If N = the
-number of atom types, then an asterisk with no numeric values means all
-types from 1 to N.  A leading asterisk means all types from 1 to n
-(inclusive).  A trailing asterisk means all types from n to N
-(inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
+For numeric values only, a wildcard asterisk can be used in place of or
+in conjunction with the I,J arguments to set the coefficients for
+multiple pairs of atom types.  This takes the form "\*" or "\*n" or
+"n\*" or "m\*n".  If :math:`N` is the number of atom types, then an
+asterisk with no numeric values means all types from 1 to :math:`N`.  A
+leading asterisk means all types from 1 to n (inclusive).  A trailing
+asterisk means all types from n to :math:`N` (inclusive).  A middle
+asterisk means all types from m to n (inclusive).  For the asterisk
+syntax, only type pairs with I <= J are considered; if asterisks imply
+type pairs where J < I, they are ignored. Again internally, LAMMPS will
+set the coefficients for the symmetric J,I interactions to the same
+values as the I <= J interactions.
 
 Note that a pair_coeff command can override a previous setting for the
 same I,J pair.  For example, these commands set the coeffs for all I,J
@@ -63,11 +74,11 @@ same format as the arguments of the pair_coeff command in an input
 script, with the exception of the I,J type arguments.  In each line of
 the "Pair Coeffs" section of a data file, only a single type I is
 specified, which sets the coefficients for type I interacting with
-type I.  This is because the section has exactly N lines, where N =
-the number of atom types.  For this reason, the wild-card asterisk
-should also not be used as part of the I argument.  Thus in a data
-file, the line corresponding to the first example above would be listed
-as
+type I.  This is because the section has exactly :math:`N` lines, where
+:math:`N` is the number of atom types.  For this reason, the wild-card
+asterisk should also not be used as part of the I argument.  Thus in a
+data file, the line corresponding to the first example above would be
+listed as
 
 .. parsed-literal::
 
diff --git a/doc/src/pair_dipole.rst b/doc/src/pair_dipole.rst
index 850033453a..50e1a1b023 100644
--- a/doc/src/pair_dipole.rst
+++ b/doc/src/pair_dipole.rst
@@ -249,7 +249,7 @@ Style *lj/long/dipole/long* has the same functionality as style
 *lj/cut/dipole/long*, except it also has an option to compute 12/6
 Lennard-Jones interactions for use with a long-range dispersion kspace
 style.  This is done by setting its *flag_lj* argument to *long*.  For
-long-range LJ interactions, the doc:`kspace_style ewald/disp
+long-range LJ interactions, the :doc:`kspace_style ewald/disp
 <kspace_style>` command must be used.
 
 ----------
diff --git a/doc/src/pair_harmonic_cut.rst b/doc/src/pair_harmonic_cut.rst
index ab719ee3d6..6b28db5fda 100644
--- a/doc/src/pair_harmonic_cut.rst
+++ b/doc/src/pair_harmonic_cut.rst
@@ -33,7 +33,8 @@ Style *harmonic/cut* computes pairwise repulsive-only harmonic interactions with
 
    E = k (r_c - r)^2  \qquad r < r_c
 
-:math:`r_c` is the cutoff.
+where :math:`r_c` is the cutoff.  Note that the usual 1/2 factor is
+included in :math:`k`.
 
 The following coefficients must be defined for each pair of atoms
 types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
@@ -41,7 +42,7 @@ above, or in the data file or restart files read by the
 :doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
 commands:
 
-* :math:`k` (energy units)
+* :math:`k` (energy/distance^2 units)
 * :math:`r_c` (distance units)
 
 ----------
diff --git a/doc/src/pair_mesocnt.rst b/doc/src/pair_mesocnt.rst
index 8779759618..4833ea6eb8 100644
--- a/doc/src/pair_mesocnt.rst
+++ b/doc/src/pair_mesocnt.rst
@@ -1,68 +1,153 @@
 .. index:: pair_style mesocnt
+.. index:: pair_style mesocnt/viscous
 
 pair_style mesocnt command
 ==========================
 
+pair_style mesocnt/viscous command
+==================================
+
 Syntax
 """"""
 
 .. code-block:: LAMMPS
 
-   pair_style mesocnt
+   pair_style style neigh_cutoff mode neigh_mode
+
+* style = *mesocnt* or *mesocnt/viscous*
+* neigh_cutoff = neighbor list cutoff (distance units)
+* mode = *chain* or *segment* (optional)
+* neigh_mode = *id* or *topology* (optional)
 
 Examples
 """"""""
 
 .. code-block:: LAMMPS
 
-   pair_style mesocnt
-   pair_coeff * * 10_10.cnt
+   pair_style mesocnt 30.0
+   pair_coeff * * C_10_10.mesocnt 2
+
+   pair_style mesocnt/viscous 60.0 chain topology
+   pair_coeff * * C_10_10.mesocnt 0.001 20.0 0.2 2 4
 
 Description
 """""""""""
 
-Style *mesocnt* implements a mesoscopic potential
-for the interaction of carbon nanotubes (CNTs). In this potential,
-CNTs are modelled as chains of cylindrical segments in which
-each infinitesimal surface element interacts with all other
-CNT surface elements with the Lennard-Jones (LJ) term adopted from
-the :doc:`airebo <pair_airebo>` style. The interaction energy
-is then computed by integrating over the surfaces of all interacting
-CNTs.
+Style *mesocnt* implements a mesoscopic potential for the interaction
+of carbon nanotubes (CNTs), or other quasi-1D objects such as other
+kinds of nanotubes or nanowires. In this potential, CNTs are modelled
+as chains of cylindrical segments in which each infinitesimal surface
+element interacts with all other CNT surface elements with the
+Lennard-Jones (LJ) term adopted from the :doc:`airebo <pair_airebo>`
+style. The interaction energy is then computed by integrating over the
+surfaces of all interacting CNTs.
 
-The potential is based on interactions between one cylindrical
-segment and infinitely or semi-infinitely long CNTs as described
-in :ref:`(Volkov1) <Volkov1>`. Chains of segments are
-converted to these (semi-)infinite CNTs bases on an approximate
-chain approach outlined in :ref:`(Volkov2) <Volkov2>`.
-This allows to simplify the computation of the interactions
-significantly and reduces the computational times to the
-same order of magnitude as for regular bead spring models
-where beads interact with the standard :doc:`pair_lj/cut <pair_lj>`
-potential.
+In LAMMPS, cylindrical segments are represented by bonds. Each segment
+is defined by its two end points ("nodes") which correspond to atoms
+in LAMMPS. For the exact functional form of the potential and
+implementation details, the reader is referred to the original papers
+:ref:`(Volkov1) <Volkov1>` and :ref:`(Volkov2) <Volkov2>`.
 
-In LAMMPS, cylindrical segments are represented by bonds. Each
-segment is defined by its two end points ("nodes") which correspond
-to atoms in LAMMPS. For the exact functional form of the potential
-and implementation details, the reader is referred to the
-original papers :ref:`(Volkov1) <Volkov1>` and
-:ref:`(Volkov2) <Volkov2>`.
+.. versionchanged:: TBD
 
-The potential requires tabulated data provided in a single ASCII
-text file specified in the :doc:`pair_coeff <pair_coeff>` command.
-The first line of the file provides a time stamp and
-general information. The second line lists four integers giving
-the number of data points provided in the subsequent four
-data tables. The third line lists four floating point numbers:
-the CNT radius R, the LJ parameter sigma and two numerical
-parameters delta1 and delta2. These four parameters are given
-in Angstroms. This is followed by four data tables each separated
-by a single empty line. The first two tables have two columns
-and list the parameters uInfParallel and Gamma respectively.
-The last two tables have three columns giving data on a quadratic
-array and list the parameters Phi and uSemiParallel respectively.
-uInfParallel and uSemiParallel are given in eV/Angstrom, Phi is
-given in eV and Gamma is unitless.
+The potential supports two modes, *segment* and *chain*. By default,
+*chain* mode is enabled.  In *segment* mode, interactions are
+pair-wise between all neighboring segments based on a segment-segment
+approach (keyword *segment* in pair_style command).  In *chain* mode,
+interactions are calculated between each segment and infinitely or
+semi-infinitely long CNTs as described in :ref:`(Volkov1) <Volkov1>`.
+Chains of segments are converted to these (semi-)infinite CNTs bases
+on an approximate chain approach outlined in :ref:`(Volkov2)
+<Volkov2>`. Hence, interactions are calculated on a segment-chain
+basis (keyword *chain* in the pair_style command).  Using *chain* mode
+allows to simplify the computation of the interactions significantly
+and reduces the computational times to the same order of magnitude as
+for regular bead spring models where beads interact with the standard
+:doc:`pair_lj/cut <pair_lj>` potential. However, this method is only
+valid when the curvature of the CNTs in the system is small.  When
+CNTs are buckled (see :doc:`angle_mesocnt <angle_mesocnt>`), local
+curvature can be very high and the pair_style automatically switches
+to *segment* mode for interactions involving buckled CNTs.
+
+The potential further implements two different neighbor list
+construction modes. Mode *id* uses atom and mol IDs to construct
+neighbor lists while *topology* modes uses only the bond topology of
+the system. While *id* mode requires bonded atoms to have consecutive
+LAMMPS atom IDs and atoms in different CNTs to have different LAMMPS
+molecule IDs, *topology* mode has no such requirement. Using *id* mode
+is faster and is enabled by default.
+
+.. note::
+
+  Neighbor *id* mode requires all CNTs in the system to have distinct
+  LAMMPS molecule IDs and bonded atoms to have consecutive LAMMPS atom
+  IDs. If this is not possible (e.g. in simulations of CNT rings),
+  *topology* mode needs to be enabled in the pair_style command.
+
+.. versionadded:: TBD
+
+In addition to the LJ interactions described above, style
+*mesocnt/viscous* explicitly models friction between neighboring
+segments. Friction forces are a function of the relative velocity
+between a segment and its neighboring approximate chain (even in
+*segment* mode) and only act along the axes of the interacting segment
+and chain. In this potential, friction forces acting per unit length
+of a nanotube segment are modelled as a shifted logistic function:
+
+.. math::
+
+   F^{\text{FRICTION}}(v) / L = \frac{F^{\text{max}}}{1 +
+   \exp(-k(v-v_0))} - \frac{F^{\text{max}}}{1 + \exp(k v_0)}
+
+----------
+
+In the pair_style command, the modes described above can be toggled
+using the *segment* or *chain* keywords.  The neighbor list cutoff
+defines the cutoff within which atoms are included in the neighbor
+list for constructing neighboring CNT chains.  This is different from
+the potential cutoff, which is directly calculated from parameters
+specified in the potential file. We recommend using a neighbor list
+cutoff of at least 3 times the maximum segment length used in the
+simulation to ensure proper neighbor chain construction.
+
+.. note::
+
+   CNT ends are treated differently by all *mesocnt* styles. Atoms on
+   CNT ends need to be assigned different LAMMPS atom types than atoms
+   not on CNT ends.
+
+Style *mesocnt* requires tabulated data provided in a single ASCII
+text file, as well as a list of integers corresponding to all LAMMPS
+atom types representing CNT ends:
+
+* filename
+* :math:`N` CNT end atom types
+
+For example, if your LAMMPS simulation of (10, 10) nanotubes has 4
+atom types where atom types 1 and 3 are assigned to 'inner' nodes and
+atom types 2 and 4 are assigned to CNT end nodes, the pair_coeff
+command would be:
+
+.. code-block:: LAMMPS
+
+   pair_coeff * * C_10_10.mesocnt 2 4
+
+Likewise, style *mesocnt/viscous* also requires the same information
+as style *mesocnt*, with the addition of 3 parameters for the viscous
+friction forces as listed above:
+
+* filename
+* :math:`F^{\text{max}}`
+* :math:`k`
+* :math:`v_0`
+* :math:`N` CNT end atom types
+
+Using the same example system as with style *mesocnt* with the
+addition of friction, the pair_coeff command is:
+
+.. code-block:: LAMMPS
+
+   pair_coeff * * C_10_10.mesocnt 0.03 20.0 0.20 2 4
 
 Potential files for CNTs can be readily generated using the freely
 available code provided on
@@ -71,45 +156,51 @@ available code provided on
 
    https://github.com/phankl/cntpot
 
-Using the same approach, it should also be possible to
-generate potential files for other 1D systems such as
-boron nitride nanotubes.
+Using the same approach, it should also be possible to generate
+potential files for other 1D systems mentioned above.
 
 .. note::
 
-   Because of their size, *mesocnt* style potential files
-   are not bundled with LAMMPS.   When compiling LAMMPS from
-   source code, the file ``C_10_10.mesocnt`` should be downloaded
-   transparently from `https://download.lammps.org/potentials/C_10_10.mesocnt <https://download.lammps.org/potentials/C_10_10.mesocnt>`_
-   This file has as number of data points per table 1001.
-   This is sufficient for NVT simulations. For proper energy
-   conservation, we recommend using a potential file where
-   the resolution for Phi is at least 2001 data points.
+   Because of their size, *mesocnt* style potential files are not
+   bundled with LAMMPS.  When compiling LAMMPS from source code, the
+   file ``C_10_10.mesocnt`` should be downloaded separately from
+   `https://download.lammps.org/potentials/C_10_10.mesocnt
+   <https://download.lammps.org/potentials/C_10_10.mesocnt>`_
 
-.. note::
+   The first line of the potential file provides a time stamp and
+   general information. The second line lists four integers giving the
+   number of data points provided in the subsequent four data
+   tables. The third line lists four floating point numbers: the CNT
+   radius R, the LJ parameter sigma and two numerical parameters
+   delta1 and delta2. These four parameters are given in
+   Angstroms. This is followed by four data tables each separated by a
+   single empty line. The first two tables have two columns and list
+   the parameters uInfParallel and Gamma respectively.  The last two
+   tables have three columns giving data on a quadratic array and list
+   the parameters Phi and uSemiParallel respectively.  uInfParallel
+   and uSemiParallel are given in eV/Angstrom, Phi is given in eV and
+   Gamma is unitless.
 
-   The *mesocnt* style requires CNTs to be represented
-   as a chain of atoms connected by bonds. Atoms need
-   to be numbered consecutively within one chain.
-   Atoms belonging to different CNTs need to be assigned
-   different molecule IDs.
+   If a simulation produces many warnings about segment-chain
+   interactions falling outside the interpolation range, we recommend
+   generating a potential file with lower values of delta1 and delta2.
 
 ----------
 
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This pair style does not support mixing.
+These pair styles does not support mixing.
 
-This pair style does not support the :doc:`pair_modify <pair_modify>`
-shift, table, and tail options.
+These pair styles does not support the :doc:`pair_modify
+<pair_modify>` shift, table, and tail options.
 
-The *mesocnt* pair style do not write their information to :doc:`binary restart files <restart>`,
-since it is stored in tabulated potential files.
-Thus, you need to re-specify the pair_style and pair_coeff commands in
-an input script that reads a restart file.
+These pair styles do not write their information to :doc:`binary
+restart files <restart>`, since it is stored in tabulated potential
+files.  Thus, you need to re-specify the pair_style and pair_coeff
+commands in an input script that reads a restart file.
 
-This pair style can only be used via the *pair* keyword of the
+These pair styles can only be used via the *pair* keyword of the
 :doc:`run_style respa <run_style>` command.  They do not support the
 *inner*, *middle*, *outer* keywords.
 
@@ -118,12 +209,21 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-This style is part of the MESONT package.  It is only
-enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` page for more info.
+These styles are part of the MESONT package.  They are only enabled if
+LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` page for more info.
 
-This pair potential requires the :doc:`newton <newton>` setting to be
+These pair styles require the :doc:`newton <newton>` setting to be
 "on" for pair interactions.
 
+These pair styles require all 3 :doc:`special_bonds lj
+<special_bonds>` settings to be non-zero for proper neighbor list
+construction.
+
+Pair style *mesocnt/viscous* requires you to use the :doc:`comm_modify
+vel yes <comm_modify>` command so that velocities are stored by ghost
+atoms.
+
 Related commands
 """"""""""""""""
 
@@ -132,7 +232,7 @@ Related commands
 Default
 """""""
 
-none
+mode = chain, neigh_mode = id
 
 ----------
 
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index bb54b2a796..bd047c687f 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -81,12 +81,12 @@ only the global settings in that command are reset.  Any previous
 doc:`pair_coeff <pair_coeff>` and :doc:`pair_modify <pair_modify>`
 command settings are preserved.  The only exception is that if the
 global cutoff in the pair_style command is changed, it will override
-the corresponding cutoff in any of the previous doc:`pair_modify
+the corresponding cutoff in any of the previous :doc:`pair_modify
 <pair_coeff>` commands.
 
 Two pair styles which do not follow this rule are the pair_style
 *table* and *hybrid* commands.  A new pair_style command for these
-styles will wipe out all previously specified doc:`pair_coeff
+styles will wipe out all previously specified :doc:`pair_coeff
 <pair_coeff>` and :doc:`pair_modify <pair_modify>` settings, including
 for the sub-styles of the *hybrid* command.
 
@@ -278,7 +278,8 @@ accelerated styles exist.
 * :doc:`meam <pair_meam>` - modified embedded atom method (MEAM) in C
 * :doc:`meam/spline <pair_meam_spline>` - splined version of MEAM
 * :doc:`meam/sw/spline <pair_meam_sw_spline>` - splined version of MEAM with a Stillinger-Weber term
-* :doc:`mesocnt <pair_mesocnt>` - mesoscale model for (carbon) nanotubes
+* :doc:`mesocnt <pair_mesocnt>` - mesoscopic vdW potential for (carbon) nanotubes
+* :doc:`mesocnt/viscous <pair_mesocnt>` - mesoscopic vdW potential for (carbon) nanotubes with friction
 * :doc:`mgpt <pair_mgpt>` - simplified model generalized pseudopotential theory (MGPT) potential
 * :doc:`mesont/tpm <pair_mesont_tpm>` - nanotubes mesoscopic force field
 * :doc:`mie/cut <pair_mie>` - Mie potential
diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst
index bcde47e970..f39e27df90 100644
--- a/doc/src/read_data.rst
+++ b/doc/src/read_data.rst
@@ -164,6 +164,12 @@ other types already exist.  All five offset values must be specified,
 but individual values will be ignored if the data file does not use
 that attribute (e.g. no bonds).
 
+.. note::
+
+   Offsets are **ignored** on lines using type labels, as the type
+   labels will determine the actual types directly depending on the
+   current :doc:`labelmap <labelmap>` settings.
+
 The *shift* keyword can be used to specify an (Sx, Sy, Sz)
 displacement applied to the coordinates of each atom.  Sz must be 0.0
 for a 2d simulation.  This is a mechanism for adding structured
@@ -227,22 +233,27 @@ The file will be read line by line, but there is a limit of 254
 characters per line and characters beyond that limit will be ignored.
 
 A data file has a header and a body.  The header appears first.  The
-first line of the header is always skipped; it typically contains a
-description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with '#' that is ignored.  If the
-line is blank (only white-space after comment is deleted), it is
-skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it does not contain a header
-keyword, the line begins the body of the file.
+first line of the header and thus of the data file is *always* skipped;
+it typically contains a description of the file or a comment from the
+software that created the file.
 
-The body of the file contains zero or more sections.  The first line
-of a section has only a keyword.  This line can have a trailing
-comment starting with '#' that is either ignored or can be used to
-check for a style match, as described below.  The next line is
-skipped.  The remaining lines of the section contain values.  The
-number of lines depends on the section keyword as described below.
-Zero or more blank lines can be used between sections.  Sections can
-appear in any order, with a few exceptions as noted below.
+Then lines are read one line at a time.  Lines can have a trailing
+comment starting with '#' that is ignored.  There *must* be at least one
+blank between any valid content and the comment. If a line is blank
+(i.e. contains only white-space after comments are deleted), it is
+skipped.  If the line contains a header keyword, the corresponding
+value(s) is/are read from the line.  A line that is *not* blank and does
+*not* contain a header keyword begins the body of the file.
+
+The body of the file contains zero or more sections.  The first line of
+a section has only a keyword.  This line can have a trailing comment
+starting with '#' that is either ignored or can be used to check for a
+style match, as described below.  There must be a blank between the
+keyword and any comment. The *next* line is *always* skipped.  The
+remaining lines of the section contain values.  The number of lines
+depends on the section keyword as described below.  Zero or more blank
+lines can be used *between* sections.  Sections can appear in any order,
+with a few exceptions as noted below.
 
 The keyword *fix* can be used one or more times.  Each usage specifies
 a fix that will be used to process a specific portion of the data
@@ -477,6 +488,7 @@ These are the section keywords for the body of the file.
 
 * *Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles, Bodies* = atom-property sections
 * *Bonds, Angles, Dihedrals, Impropers* = molecular topology sections
+* *Atom Type Labels, Bond Type Labels, Angle Type Labels, Dihedral Type Labels, Improper Type Labels* = type label maps
 * *Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs,    Improper Coeffs* = force field sections
 * *BondBond Coeffs, BondAngle Coeffs, MiddleBondTorsion Coeffs,    EndBondTorsion Coeffs, AngleTorsion Coeffs, AngleAngleTorsion Coeffs,    BondBond13 Coeffs, AngleAngle Coeffs* = class 2 force field sections
 
@@ -503,7 +515,8 @@ section is described including the number of lines it must contain and
 rules (if any) for where it can appear in the data file.
 
 Any individual line in the various sections can have a trailing
-comment starting with "#" for annotation purposes.  E.g. in the
+comment starting with "#" for annotation purposes. There must be at least
+one blank between valid content and the comment. E.g. in the
 Atoms section:
 
 .. parsed-literal::
@@ -536,6 +549,26 @@ input script.
 
 ----------
 
+*Angle Type Labels* section:
+
+* one line per angle type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = angle type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric angle type.  These
+can be used in the Angles section in place of a numeric type, but only
+if the this section appears before the Angles section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *AngleAngle Coeffs* section:
 
 * one line per improper type
@@ -568,7 +601,7 @@ input script.
   .. parsed-literal::
 
        ID = number of angle (1-Nangles)
-       type = angle type (1-Nangletype)
+       type = angle type (1-Nangletype, or type label)
        atom1,atom2,atom3 = IDs of 1st,2nd,3rd atom in angle
 
 example:
@@ -580,8 +613,15 @@ example:
 The 3 atoms are ordered linearly within the angle.  Thus the central
 atom (around which the angle is computed) is the atom2 in the list.
 E.g. H,O,H for a water molecule.  The *Angles* section must appear
-after the *Atoms* section.  All values in this section must be
-integers (1, not 1.0).
+after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or an Angle Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -597,6 +637,26 @@ integers (1, not 1.0).
 
 ----------
 
+*Atom Type Labels* section:
+
+* one line per atom type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = numeric atom type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric atom type.  These
+can be used in the Atoms section in place of a numeric type, but only
+if the Atom Type Labels section appears before the Atoms section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Atoms* section:
 
 * one line per atom
@@ -670,7 +730,7 @@ of analysis.
 The per-atom values have these meanings and units, listed alphabetically:
 
 * atom-ID = integer ID of atom
-* atom-type = type of atom (1-Ntype)
+* atom-type = type of atom (1-Ntype, or type label)
 * bodyflag = 1 for body particles, 0 for point particles
 * bond_nt = bond NT factor for MESONT particles (?? units)
 * buckling = buckling factor for MESONT particles (?? units)
@@ -722,6 +782,13 @@ not used (e.g. an atomic system with no bonds), and you don't care if
 unique atom IDs appear in dump files, then the atom-IDs can all be set
 to 0.
 
+The atom-type can be a numeric value or an alphanumeric label.  The
+latter is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or an Atom Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+
 The molecule ID is a second identifier attached to an atom.  Normally, it
 is a number from 1 to N, identifying which molecule the atom belongs
 to.  It can be 0 if it is a non-bonded atom or if you don't care to
@@ -932,6 +999,26 @@ script.
 
 ----------
 
+*Bond Type Labels* section:
+
+* one line per bond type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = bond type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric bond type.  These can
+be used in the Bonds section in place of a numeric type, but only if
+the this section appears before the Angles section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *BondAngle Coeffs* section:
 
 * one line per angle type
@@ -976,7 +1063,7 @@ script.
   .. parsed-literal::
 
        ID = bond number (1-Nbonds)
-       type = bond type (1-Nbondtype)
+       type = bond type (1-Nbondtype, or type label)
        atom1,atom2 = IDs of 1st,2nd atom in bond
 
 * example:
@@ -985,8 +1072,15 @@ script.
 
        12 3 17 29
 
-The *Bonds* section must appear after the *Atoms* section.  All values
-in this section must be integers (1, not 1.0).
+The *Bonds* section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Bond Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1014,6 +1108,26 @@ Coefficients can also be set via the
 
 ----------
 
+*Dihedral Type Labels* section:
+
+* one line per dihedral type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = dihedral type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric dihedral type.  These
+can be used in the Dihedrals section in place of a numeric type, but
+only if the this section appears before the Dihedrals section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Dihedrals* section:
 
 * one line per dihedral
@@ -1022,7 +1136,7 @@ Coefficients can also be set via the
   .. parsed-literal::
 
        ID = number of dihedral (1-Ndihedrals)
-       type = dihedral type (1-Ndihedraltype)
+       type = dihedral type (1-Ndihedraltype, or type label)
        atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atom in dihedral
 
 * example:
@@ -1032,8 +1146,15 @@ Coefficients can also be set via the
        12 4 17 29 30 21
 
 The 4 atoms are ordered linearly within the dihedral.  The *Dihedrals*
-section must appear after the *Atoms* section.  All values in this
-section must be integers (1, not 1.0).
+section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Dihedral Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1115,6 +1236,26 @@ Coefficients can also be set via the
 
 ----------
 
+*Improper Type Labels* section:
+
+* one line per improper type
+* line syntax: ID label
+
+  .. parsed-literal::
+
+       ID = improper type (1-N)
+       label = alphanumeric type label
+
+Define alphanumeric type labels for each numeric improper type.  These
+can be used in the Impropers section in place of a numeric type, but
+only if the this section appears before the Impropers section.
+
+See the :doc:`Howto type labels <Howto_type_labels>` doc page for the
+allowed syntax of type labels and a general discussion of how type
+labels can be used.
+
+----------
+
 *Impropers* section:
 
 * one line per improper
@@ -1123,7 +1264,7 @@ Coefficients can also be set via the
   .. parsed-literal::
 
        ID = number of improper (1-Nimpropers)
-       type = improper type (1-Nimpropertype)
+       type = improper type (1-Nimpropertype, or type label)
        atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atom in improper
 
 * example:
@@ -1133,11 +1274,19 @@ Coefficients can also be set via the
        12 3 17 29 13 100
 
 The ordering of the 4 atoms determines the definition of the improper
-angle used in the formula for each :doc:`improper style <improper_style>`.  See the doc pages for individual styles
-for details.
+angle used in the formula for each :doc:`improper style
+<improper_style>`.  See the doc pages for individual styles for
+details.
 
-The *Impropers* section must appear after the *Atoms* section.  All
-values in this section must be integers (1, not 1.0).
+The *Impropers* section must appear after the *Atoms* section.
+
+All values in this section must be integers (1, not 1.0).  However,
+the type can be a numeric value or an alphanumeric label.  The latter
+is only allowed if the type label has been defined by the
+:doc:`labelmap <labelmap>` command or a Improper Type Labels section
+earlier in the data file.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
 
 ----------
 
@@ -1181,7 +1330,7 @@ The *Lines* section must appear after the *Atoms* section.
 
   .. parsed-literal::
 
-       ID = atom type (1-N)
+       ID = atom type (1-N or atom type label)
        mass = mass value
 
 * example:
@@ -1195,6 +1344,13 @@ This defines the mass of each atom type.  This can also be set via the
 used for atom styles that define a mass for individual atoms -
 e.g. :doc:`atom_style sphere <atom_style>`.
 
+Using type labels instead of atom type numbers is only allowed if the
+type label has been defined by the :doc:`labelmap <labelmap>` command or
+a Atom Type Labels section earlier in the data file.  See the
+:doc:`Howto type labels <Howto_type_labels>` doc page for the allowed
+syntax of type labels and a general discussion of how type labels can be
+used.
+
 ----------
 
 *MiddleBondTorsion Coeffs* section:
@@ -1363,11 +1519,14 @@ To read gzipped data files, you must compile LAMMPS with the
 -DLAMMPS_GZIP option.  See the :doc:`Build settings <Build_settings>`
 doc page for details.
 
+Labelmaps are currently not supported when using the KOKKOS package.
+
 Related commands
 """"""""""""""""
 
 :doc:`read_dump <read_dump>`, :doc:`read_restart <read_restart>`,
-:doc:`create_atoms <create_atoms>`, :doc:`write_data <write_data>`
+:doc:`create_atoms <create_atoms>`, :doc:`write_data <write_data>`,
+:doc:`labelmap <labelmap>`
 
 Default
 """""""
diff --git a/doc/src/restart.rst b/doc/src/restart.rst
index 1a746a280d..91b920f377 100644
--- a/doc/src/restart.rst
+++ b/doc/src/restart.rst
@@ -12,7 +12,7 @@ Syntax
    restart N root keyword value ...
    restart N file1 file2 keyword value ...
 
-* N = write a restart file every this many timesteps
+* N = write a restart file on timesteps which are multipls of N
 * N can be a variable (see below)
 * root = filename to which timestep # is appended
 * file1,file2 = two full filenames, toggle between them when writing file
@@ -42,13 +42,14 @@ Description
 """""""""""
 
 Write out a binary restart file with the current state of the
-simulation every so many timesteps, in either or both of two modes, as
-a run proceeds.  A value of 0 means do not write out any restart
-files.  The two modes are as follows.  If one filename is specified, a
-series of filenames will be created which include the timestep in the
-filename.  If two filenames are specified, only 2 restart files will
-be created, with those names.  LAMMPS will toggle between the 2 names
-as it writes successive restart files.
+simulation on timesteps which are a multiple of N.  A value of N = 0
+means do not write out any restart files, which is the default.
+Restart files are written in one (or both) of two modes as a run
+proceeds.  If one filename is specified, a series of filenames will be
+created which include the timestep in the filename.  If two filenames
+are specified, only 2 restart files will be created, with those names.
+LAMMPS will toggle between the 2 names as it writes successive restart
+files.
 
 Note that you can specify the restart command twice, once with a
 single filename and once with two filenames.  This would allow you,
diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index 3986624c3b..969c3f1fe2 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -66,7 +66,7 @@ Syntax
                            bound(group,dir,region), gyration(group,region), ke(group,reigon),
                            angmom(group,dim,region), torque(group,dim,region),
                            inertia(group,dimdim,region), omega(group,dim,region)
-         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name)
+         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label)
          feature functions = is_active(category,feature), is_available(category,feature), is_defined(category,id)
          atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
          atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
@@ -505,7 +505,7 @@ references, and references to other variables.
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
 | Region functions   | count(ID,IDR), mass(ID,IDR), charge(ID,IDR),      xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR),      bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR),      angmom(ID,dim,IDR), torque(ID,dim,IDR),      inertia(ID,dimdim,IDR), omega(ID,dim,IDR)                                                                                                    |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
-| Special functions  | sum(x), min(x), max(x), ave(x), trap(x),      slope(x), gmask(x), rmask(x), grmask(x,y), next(x)                                                                                                                                                                                                                                                          |
+| Special functions  | sum(x), min(x), max(x), ave(x), trap(x),      slope(x), gmask(x), rmask(x), grmask(x,y), next(x),  label2type(kind,label)                                                                                                                                                                                                                                 |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
 | Atom values        | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i],              vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]                                                                                                                                                                                                                                            |
 +--------------------+-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
@@ -962,6 +962,12 @@ types, bond types and so on. For the full list of available keywords
 *name* and their meaning, see the documentation for extract_setting()
 via the link in this paragraph.
 
+The label2type() function converts type labels into numeric types, using label
+maps created by the :doc:`labelmap <labelmap>` or :doc:`read_data <read_data>`
+commands.  The first argument is the label map kind (atom, bond, angle,
+dihedral, or improper) and the second argument is the label.  The function
+returns the corresponding numeric type.
+
 ----------
 
 Feature Functions
diff --git a/doc/src/write_data.rst b/doc/src/write_data.rst
index e14d1b7f4c..c598ebe481 100644
--- a/doc/src/write_data.rst
+++ b/doc/src/write_data.rst
@@ -12,12 +12,14 @@ Syntax
 
 * file = name of data file to write out
 * zero or more keyword/value pairs may be appended
-* keyword = *pair* or *nocoeff*
+* keyword = *pair* or *nocoeff* or *nofix* or *nolabelmap*
 
   .. parsed-literal::
 
        *nocoeff* = do not write out force field info
        *nofix* = do not write out extra sections read by fixes
+       *nolabelmap* = do not write out type labels
+       *types* value = *numeric* or *labels*
        *pair* value = *ii* or *ij*
          *ii* = write one line of pair coefficient info per atom type
          *ij* = write one line of pair coefficient info per IJ atom type pair
@@ -94,16 +96,39 @@ data file is read.
 
 ----------
 
-The *nocoeff* keyword requests that no force field parameters should
-be written to the data file. This can be very helpful, if one wants
-to make significant changes to the force field or if the parameters
-are read in separately anyway, e.g. from an include file.
+Use of the *nocoeff* keyword means no force field parameters are
+written to the data file. This can be helpful, for example, if you
+want to make significant changes to the force field or if the force
+field parameters are read in separately, e.g. from an include file.
 
-The *nofix* keyword requests that no extra sections read by fixes
-should be written to the data file (see the *fix* option of the
-:doc:`read_data <read_data>` command for details). For example, this
-option excludes sections for user-created per-atom properties
-from :doc:`fix property/atom <fix_property_atom>`.
+Use of the *nofix* keyword means no extra sections read by fixes are
+written to the data file (see the *fix* option of the :doc:`read_data
+<read_data>` command for details). For example, this option excludes
+sections for user-created per-atom properties from :doc:`fix
+property/atom <fix_property_atom>`.
+
+The *nolabelmap* and *types* keywords refer to type labels that may be
+defined for numeric atom types, bond types, angle types, etc.  The
+label map can be defined in two ways, either by the :doc:`labelmap
+<labelmap>` command or in data files read by the :doc:`read_data
+<read_data>` command which have sections for Atom Type Labels, Bond
+Type Labels, Angle Type Labels, etc.  See the :doc:`Howto type labels
+<Howto_type_labels>` doc page for the allowed syntax of type labels
+and a general discussion of how type labels can be used.
+
+Use of the *nolabelmap* keyword means that even if type labels exist
+for a given type-kind (Atoms, Bonds, Angles, etc.), type labels are
+not written to the data file.  By default, they are written if they
+exist.  A type label must be defined for every numeric type (within a
+given type-kind) to be written to the data file.
+
+The *types* keyword determines how atom types, bond types, angle
+types, etc are written into these data file sections: Atoms, Bonds,
+Angles, etc.  The default is the *numeric* setting, even if type label
+maps exist.  If the *labels* setting is used, type labels will be
+written to the data file, if the corresponding label map exists.  Note
+that when using *types labels*, the *nolabelmap* keyword cannot be
+used.
 
 The *pair* keyword lets you specify in what format the pair
 coefficient information is written into the data file.  If the value
@@ -144,4 +169,4 @@ Related commands
 Default
 """""""
 
-The option defaults are pair = ii.
+The option defaults are pair = ii and types_style = numeric.
diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py
index 6e611f9f74..116cdb7388 100644
--- a/doc/utils/sphinx-config/LAMMPSLexer.py
+++ b/doc/utils/sphinx-config/LAMMPSLexer.py
@@ -6,7 +6,7 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style",
 "clear", "comm_modify", "comm_style",
 "compute_modify", "create_atoms", "create_bonds", "create_box", "delete_atoms",
 "delete_bonds", "dielectric", "dihedral_coeff", "dihedral_style", "dimension",
-"displace_atoms", "dump_modify", "dynamical_matrix", "echo",
+"displace_atoms", "dump_modify", "dynamical_matrix", "echo", "elif", "else",
 "fix_modify", "group2ndx", "hyper", "if", "improper_coeff",
 "improper_style", "include", "info", "jump", "kim",
 "kspace_modify", "kspace_style", "label", "lattice",
@@ -16,8 +16,8 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style",
 "partition", "prd", "print", "processors", "python", "quit", "read_data",
 "read_dump", "read_restart", "replicate", "rerun", "reset_ids",
 "reset_timestep", "restart", "run", "run_style", "server", "set", "shell",
-"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt",
-"thermo", "thermo_modify", "thermo_style", "then", "third_order", "timer", "timestep",
+"special_bonds", "suffix", "tad", "temper", "temper/grem", "temper/npt", "then",
+"thermo", "thermo_modify", "thermo_style", "third_order", "timer", "timestep",
 "units", "velocity", "write_coeff",
 "write_data", "write_restart")
 
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index f9b267863a..945a3c664e 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -61,6 +61,7 @@ ajs
 akohlmey
 Aktulga
 al
+alabel
 alain
 Alain
 Alamos
@@ -287,6 +288,7 @@ bitrates
 Bitzek
 Bjerrum
 Bkappa
+blabel
 Blaise
 blanchedalmond
 blocksize
@@ -750,6 +752,7 @@ dissipative
 Dissipative
 distharm
 dl
+dlabel
 dlambda
 DLAMMPS
 dll
@@ -1427,6 +1430,7 @@ ijk
 ijkl
 ik
 Ikeshoji
+ilabel
 Ilie
 ilmenau
 Ilmenau
@@ -1716,6 +1720,8 @@ Kusters
 Kutta
 Kuznetsov
 kx
+labelmap
+Labelmap
 Lachet
 Lackmann
 Ladd
@@ -1939,6 +1945,8 @@ Manolopoulos
 manpages
 manybody
 MANYBODY
+mapID
+mapIDs
 Maras
 Marchetti
 Marchi
@@ -2252,6 +2260,7 @@ nanoparticles
 nanotube
 Nanotube
 nanotubes
+nanowires
 Narulkar
 nasa
 nasr
@@ -2259,6 +2268,7 @@ natively
 Natoli
 natoms
 Natoms
+Natomtype
 Nattempt
 navajowhite
 Navier
@@ -3555,6 +3565,7 @@ typeargs
 typedefs
 typeI
 typeJ
+typelabel
 typeN
 typesafe
 Tz
diff --git a/examples/PACKAGES/dielectric/data.confined b/examples/PACKAGES/dielectric/data.confined
index 8145c829d1..a9bd906bce 100644
--- a/examples/PACKAGES/dielectric/data.confined
+++ b/examples/PACKAGES/dielectric/data.confined
@@ -13,7 +13,7 @@ Masses
 2 1
 3 1
 
-Atoms # dielectric: id mol type q x y z normx normy normz area_per_patch ed em epsilon curvature
+Atoms # dielectric : id mol type q x y z normx normy normz area_per_patch ed em epsilon curvature
 
 1 0 1 0 0 0 9.99798  0 0 1 0.866 8 6 6 0
 2 0 1 0 0.500101 0.866201 9.99798  0 0 1 0.866 8 6 6 0
diff --git a/examples/PACKAGES/mesont/cnt.data b/examples/PACKAGES/mesont/cnt.data
deleted file mode 100644
index 81a02091c2..0000000000
--- a/examples/PACKAGES/mesont/cnt.data
+++ /dev/null
@@ -1,1521 +0,0 @@
-LAMMPS CNT Aerogelation Data File 
-
-		500 atoms
-		498 bonds
-		496 angles
-		0 dihedrals
-		0 impropers
-
-		1 atom types
-		1 bond types
-		1 angle types
-		0 600 xlo xhi
-		0 600 ylo yhi
-		0 60 zlo zhi
-
-Masses
-
-		1 0.00648167992749325
-
-Atoms
-
-1 1 1 0 300 50 30
-2 1 1 0 300 52 30
-3 1 1 0 300 54 30
-4 1 1 0 300 56 30
-5 1 1 0 300 58 30
-6 1 1 0 300 60 30
-7 1 1 0 300 62 30
-8 1 1 0 300 64 30
-9 1 1 0 300 66 30
-10 1 1 0 300 68 30
-11 1 1 0 300 70 30
-12 1 1 0 300 72 30
-13 1 1 0 300 74 30
-14 1 1 0 300 76 30
-15 1 1 0 300 78 30
-16 1 1 0 300 80 30
-17 1 1 0 300 82 30
-18 1 1 0 300 84 30
-19 1 1 0 300 86 30
-20 1 1 0 300 88 30
-21 1 1 0 300 90 30
-22 1 1 0 300 92 30
-23 1 1 0 300 94 30
-24 1 1 0 300 96 30
-25 1 1 0 300 98 30
-26 1 1 0 300 100 30
-27 1 1 0 300 102 30
-28 1 1 0 300 104 30
-29 1 1 0 300 106 30
-30 1 1 0 300 108 30
-31 1 1 0 300 110 30
-32 1 1 0 300 112 30
-33 1 1 0 300 114 30
-34 1 1 0 300 116 30
-35 1 1 0 300 118 30
-36 1 1 0 300 120 30
-37 1 1 0 300 122 30
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diff --git a/examples/PACKAGES/mesont/data.film_mesocnt b/examples/PACKAGES/mesont/data.film_mesocnt
new file mode 100644
index 0000000000..d7cf81f578
--- /dev/null
+++ b/examples/PACKAGES/mesont/data.film_mesocnt
@@ -0,0 +1,237628 @@
+LAMMPS CNT Data File
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+  -2500.0 2500.0 ylo yhi
+  -300.0 402.42 zlo zhi
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diff --git a/examples/PACKAGES/mesont/in.cnt b/examples/PACKAGES/mesont/in.cnt
deleted file mode 100644
index 6a4c94ab93..0000000000
--- a/examples/PACKAGES/mesont/in.cnt
+++ /dev/null
@@ -1,38 +0,0 @@
-#Initialisation
-
-units             nano
-dimension         3
-boundary          p p p
-atom_style        full
-comm_modify       cutoff 11.0
-neighbor          7.80 bin
-newton            on
-
-#Read data
-
-read_data           cnt.data
-replicate 1 2 2
-
-#Force field
-
-bond_style        harmonic
-bond_coeff        1 268896.77 2.0
-
-angle_style       harmonic
-angle_coeff       1 46562.17 180.0
-
-pair_style        mesocnt
-pair_coeff      * * C_10_10.mesocnt
-
-#Output
-
-thermo          1000
-dump            xyz all xyz 1000 cnt.xyz
-
-#Simulation setup
-
-timestep        1.0e-05
-
-#Nose-Hoover thermostat
-fix             nvt all nvt temp 300 300 0.001
-run             10000
diff --git a/examples/PACKAGES/mesont/in.film_mesocnt b/examples/PACKAGES/mesont/in.film_mesocnt
new file mode 100644
index 0000000000..ae8ee68eed
--- /dev/null
+++ b/examples/PACKAGES/mesont/in.film_mesocnt
@@ -0,0 +1,46 @@
+# initialisation
+
+units             metal
+dimension         3
+boundary          p p s
+atom_style        full
+special_bonds     lj 1 1 1
+neigh_modify      every 5 delay 0 check yes
+newton            on
+
+read_data         data.film_mesocnt
+
+# force field
+
+bond_style        mesocnt
+bond_coeff        1 C 10 10 10
+
+angle_style       mesocnt
+angle_coeff       1 buckling C 10 10 10
+
+pair_style        mesocnt 40 chain
+pair_coeff        * * C_10_10.mesocnt 1
+
+# output
+
+compute         epair all pe pair
+compute         ebond all pe bond
+compute         eangle all pe angle
+
+compute         epair_atom all pe/atom pair
+compute         ebond_atom all pe/atom bond
+compute         eangle_atom all pe/atom angle
+
+fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
+
+thermo_style    custom step temp etotal ke pe c_ebond c_eangle c_epair
+thermo 10
+#dump            custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+
+# simulation setup
+
+velocity        all create 600.0 2022 loop geom
+timestep        0.01
+fix             nvt all nvt temp 300.0 300.0 1
+
+run             100
diff --git a/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.1 b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.1
new file mode 100644
index 0000000000..2ec221f98c
--- /dev/null
+++ b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.1
@@ -0,0 +1,126 @@
+LAMMPS (3 Aug 2022)
+# initialisation
+
+units             metal
+dimension         3
+boundary          p p s
+atom_style        full
+special_bonds     lj 1 1 1
+neigh_modify      every 5 delay 0 check yes
+newton            on
+
+read_data         data.film_mesocnt
+Reading data file ...
+  orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  79596 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  79200 bonds
+  reading angles ...
+  78804 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    1        1        1       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.012 seconds
+  read_data CPU = 0.160 seconds
+
+# force field
+
+bond_style        mesocnt
+bond_coeff        1 C 10 10 10
+
+angle_style       mesocnt
+angle_coeff       1 buckling C 10 10 10
+
+pair_style        mesocnt 40 chain
+pair_coeff        * * C_10_10.mesocnt 1
+Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
+
+# output
+
+compute         epair all pe pair
+compute         ebond all pe bond
+compute         eangle all pe angle
+
+compute         epair_atom all pe/atom pair
+compute         ebond_atom all pe/atom bond
+compute         eangle_atom all pe/atom angle
+
+fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
+
+thermo_style    custom step temp etotal ke pe c_ebond c_eangle c_epair
+thermo 10
+#dump            custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+
+# simulation setup
+
+velocity        all create 600.0 2022 loop geom
+timestep        0.01
+fix             nvt all nvt temp 300.0 300.0 1
+
+run             100
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 42
+  ghost atom cutoff = 42
+  binsize = 21, bins = 239 239 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mesocnt, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 49.89 | 49.89 | 49.89 Mbytes
+   Step          Temp          TotEng         KinEng         PotEng        c_ebond        c_eangle       c_epair    
+         0   600            1355.8735      6173.0767     -4817.2032      28.668731      21.29199      -4867.1639    
+        10   389.92732      1373.1839      4011.7521     -2638.5683      848.77485      1387.6166     -4874.9597    
+        20   311.7468       1388.0161      3207.3949     -1819.3788      1211.534       1868.6817     -4899.5945    
+        30   291.75586      1385.2114      3001.7189     -1616.5075      1184.1423      2133.2088     -4933.8586    
+        40   320.42607      1364.2644      3296.6912     -1932.4267      951.62534      2088.33       -4972.382     
+        50   341.37701      1346.0547      3512.2441     -2166.1894      956.59158      1891.9196     -5014.7005    
+        60   333.15461      1337.5518      3427.6483     -2090.0965      1137.7331      1825.9946     -5053.8242    
+        70   324.47061      1328.7153      3338.3033     -2009.588       1133.3639      1953.8288     -5096.7807    
+        80   324.39487      1315.4948      3337.5241     -2022.0293      979.16213      2141.4697     -5142.6611    
+        90   323.39973      1302.3471      3327.2856     -2024.9385      972.70286      2185.7686     -5183.41      
+       100   322.73067      1289.0538      3320.402      -2031.3482      1100.1024      2088.3804     -5219.831     
+Loop time of 4.1637 on 1 procs for 100 steps with 79596 atoms
+
+Performance: 20.751 ns/day, 1.157 hours/ns, 24.017 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.705      | 3.705      | 3.705      |   0.0 | 88.98
+Bond    | 0.29317    | 0.29317    | 0.29317    |   0.0 |  7.04
+Neigh   | 0.078491   | 0.078491   | 0.078491   |   0.0 |  1.89
+Comm    | 0.0019462  | 0.0019462  | 0.0019462  |   0.0 |  0.05
+Output  | 0.00099817 | 0.00099817 | 0.00099817 |   0.0 |  0.02
+Modify  | 0.079874   | 0.079874   | 0.079874   |   0.0 |  1.92
+Other   |            | 0.004224   |            |       |  0.10
+
+Nlocal:          79596 ave       79596 max       79596 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:           2567 ave        2567 max        2567 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:   1.1337e+06 ave  1.1337e+06 max  1.1337e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1133696
+Ave neighs/atom = 14.243128
+Ave special neighs/atom = 5.9402985
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:05
diff --git a/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.4 b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.4
new file mode 100644
index 0000000000..7158f62819
--- /dev/null
+++ b/examples/PACKAGES/mesont/log.31Aug2022.film_mesocnt.g++.4
@@ -0,0 +1,126 @@
+LAMMPS (3 Aug 2022)
+# initialisation
+
+units             metal
+dimension         3
+boundary          p p s
+atom_style        full
+special_bonds     lj 1 1 1
+neigh_modify      every 5 delay 0 check yes
+newton            on
+
+read_data         data.film_mesocnt
+Reading data file ...
+  orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
+  2 by 2 by 1 MPI processor grid
+  reading atoms ...
+  79596 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  1 = max angles/atom
+  reading bonds ...
+  79200 bonds
+  reading angles ...
+  78804 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    1        1        1       
+  special bond factors coul:  0        0        0       
+     2 = max # of 1-2 neighbors
+     2 = max # of 1-3 neighbors
+     4 = max # of 1-4 neighbors
+     6 = max # of special neighbors
+  special bonds CPU = 0.005 seconds
+  read_data CPU = 0.156 seconds
+
+# force field
+
+bond_style        mesocnt
+bond_coeff        1 C 10 10 10
+
+angle_style       mesocnt
+angle_coeff       1 buckling C 10 10 10
+
+pair_style        mesocnt 40 chain
+pair_coeff        * * C_10_10.mesocnt 1
+Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
+
+# output
+
+compute         epair all pe pair
+compute         ebond all pe bond
+compute         eangle all pe angle
+
+compute         epair_atom all pe/atom pair
+compute         ebond_atom all pe/atom bond
+compute         eangle_atom all pe/atom angle
+
+fix             angle_mesocnt_buckled all property/atom i_buckled ghost yes
+
+thermo_style    custom step temp etotal ke pe c_ebond c_eangle c_epair
+thermo 10
+#dump            custom all custom 100 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
+
+# simulation setup
+
+velocity        all create 600.0 2022 loop geom
+timestep        0.01
+fix             nvt all nvt temp 300.0 300.0 1
+
+run             100
+Neighbor list info ...
+  update: every = 5 steps, delay = 0 steps, check = yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 42
+  ghost atom cutoff = 42
+  binsize = 21, bins = 239 239 4
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mesocnt, perpetual
+      attributes: full, newton on
+      pair build: full/bin
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.47 | 16.58 | 16.89 Mbytes
+   Step          Temp          TotEng         KinEng         PotEng        c_ebond        c_eangle       c_epair    
+         0   600            1355.8735      6173.0767     -4817.2032      28.668731      21.29199      -4867.1639    
+        10   389.92732      1373.1839      4011.7521     -2638.5683      848.77485      1387.6166     -4874.9597    
+        20   311.7468       1388.0161      3207.3949     -1819.3788      1211.534       1868.6817     -4899.5945    
+        30   291.75586      1385.2114      3001.7189     -1616.5075      1184.1423      2133.2088     -4933.8586    
+        40   320.42607      1364.2644      3296.6912     -1932.4267      951.62534      2088.33       -4972.382     
+        50   341.37701      1346.0547      3512.2441     -2166.1894      956.59158      1891.9196     -5014.7005    
+        60   333.15461      1337.5518      3427.6483     -2090.0965      1137.7331      1825.9946     -5053.8242    
+        70   324.47061      1328.7153      3338.3033     -2009.588       1133.3639      1953.8288     -5096.7807    
+        80   324.39487      1315.4948      3337.5241     -2022.0293      979.16213      2141.4697     -5142.6611    
+        90   323.39973      1302.3471      3327.2856     -2024.9385      972.70286      2185.7686     -5183.41      
+       100   322.73067      1289.0538      3320.402      -2031.3482      1100.1024      2088.3804     -5219.831     
+Loop time of 1.25052 on 4 procs for 100 steps with 79596 atoms
+
+Performance: 69.091 ns/day, 0.347 hours/ns, 79.967 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.87036    | 0.97558    | 1.1135     |   9.0 | 78.01
+Bond    | 0.071751   | 0.076357   | 0.084244   |   1.7 |  6.11
+Neigh   | 0.023232   | 0.023239   | 0.023244   |   0.0 |  1.86
+Comm    | 0.0046002  | 0.15227    | 0.26319    |  24.1 | 12.18
+Output  | 0.00032696 | 0.00037811 | 0.00045537 |   0.0 |  0.03
+Modify  | 0.019263   | 0.020646   | 0.023155   |   1.1 |  1.65
+Other   |            | 0.00204    |            |       |  0.16
+
+Nlocal:          19899 ave       21951 max       18670 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+Nghost:         1323.5 ave        1412 max        1255 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:       283424 ave      325466 max      258171 min
+Histogram: 1 0 2 0 0 0 0 0 0 1
+
+Total # of neighbors = 1133696
+Ave neighs/atom = 14.243128
+Ave special neighs/atom = 5.9402985
+Neighbor list builds = 2
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.1 b/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.1
deleted file mode 100644
index f9c476bb8f..0000000000
--- a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.1
+++ /dev/null
@@ -1,126 +0,0 @@
-LAMMPS (09 Jan 2020)
-#Initialisation
-
-units             nano
-dimension         3
-boundary          p p p
-atom_style        full
-comm_modify       cutoff 11.0
-neighbor          7.80 bin
-newton            on
-
-#Read data
-
-read_data           cnt.data
-  orthogonal box = (0 0 0) to (600 600 60)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  500 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  498 bonds
-  reading angles ...
-  496 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.000180006 secs
-  read_data CPU = 0.00125766 secs
-replicate 1 2 2
-  orthogonal box = (0 0 0) to (600 1200 120)
-  1 by 1 by 1 MPI processor grid
-  2000 atoms
-  1992 bonds
-  1984 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.00054121 secs
-  replicate CPU = 0.000902414 secs
-
-#Force field
-
-bond_style        harmonic
-bond_coeff        1 268896.77 2.0
-
-angle_style       harmonic
-angle_coeff       1 46562.17 180.0
-
-pair_style        mesocnt
-pair_coeff      * * 10_10.cnt
-Reading potential file 10_10.cnt with DATE: 2020-01-13
-
-#Output
-
-thermo          1000
-dump            xyz all xyz 1000 cnt.xyz
-
-#Simulation setup
-
-timestep        1.0e-05
-
-#Nose-Hoover thermostat
-fix             nvt all nvt temp 300 300 0.001
-run             10000
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226)
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.177
-  ghost atom cutoff = 11
-  binsize = 5.0885, bins = 118 236 24
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair mesocnt, perpetual
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 11.21 | 11.21 | 11.21 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -4632.0136 5.7939238e-17   -4632.0136 -0.00015032304 
-    1000    298.82235   -19950.274    13208.089    5628.7024 -0.0056205182 
-    2000    300.43933   -28320.212    11980.296   -3902.0877 -0.0045324757 
-    3000     300.4263   -36049.855    11338.405   -12274.161 -0.0018833539 
-    4000    299.13368    -43471.21    11926.882   -19160.553 -0.00043030866 
-    5000    293.77858   -50083.893    12334.927   -25586.884 -0.0015653738 
-    6000     296.4851   -56330.135     12325.63   -31730.376 -0.0012795986 
-    7000    298.20879   -62120.359    12582.297   -37192.574 -0.0013845796 
-    8000    299.45547   -67881.692    13058.926   -42425.669 -0.00021100885 
-    9000    301.82622   -73333.698    13598.257   -47240.197 -0.0006009197 
-   10000    307.16873   -78292.306    13818.929    -51756.96 -0.0005609903 
-Loop time of 4.0316 on 1 procs for 10000 steps with 2000 atoms
-
-Performance: 2143.072 ns/day, 0.011 hours/ns, 2480.408 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.5955     | 2.5955     | 2.5955     |   0.0 | 64.38
-Bond    | 1.1516     | 1.1516     | 1.1516     |   0.0 | 28.57
-Neigh   | 0.001163   | 0.001163   | 0.001163   |   0.0 |  0.03
-Comm    | 0.0019577  | 0.0019577  | 0.0019577  |   0.0 |  0.05
-Output  | 0.020854   | 0.020854   | 0.020854   |   0.0 |  0.52
-Modify  | 0.21637    | 0.21637    | 0.21637    |   0.0 |  5.37
-Other   |            | 0.04409    |            |       |  1.09
-
-Nlocal:    2000 ave 2000 max 2000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  13320 ave 13320 max 13320 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 13320
-Ave neighs/atom = 6.66
-Ave special neighs/atom = 5.952
-Neighbor list builds = 1
-Dangerous builds = 0
-Total wall time: 0:00:05
diff --git a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.4 b/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.4
deleted file mode 100644
index fcac6d5583..0000000000
--- a/examples/PACKAGES/mesont/log.9Jan20.cnt.g++.4
+++ /dev/null
@@ -1,126 +0,0 @@
-LAMMPS (09 Jan 2020)
-#Initialisation
-
-units             nano
-dimension         3
-boundary          p p p
-atom_style        full
-comm_modify       cutoff 11.0
-neighbor          7.80 bin
-newton            on
-
-#Read data
-
-read_data           cnt.data
-  orthogonal box = (0 0 0) to (600 600 60)
-  2 by 2 by 1 MPI processor grid
-  reading atoms ...
-  500 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  1 = max angles/atom
-  reading bonds ...
-  498 bonds
-  reading angles ...
-  496 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.000354767 secs
-  read_data CPU = 0.00286365 secs
-replicate 1 2 2
-  orthogonal box = (0 0 0) to (600 1200 120)
-  1 by 4 by 1 MPI processor grid
-  2000 atoms
-  1992 bonds
-  1984 angles
-  2 = max # of 1-2 neighbors
-  2 = max # of 1-3 neighbors
-  4 = max # of 1-4 neighbors
-  6 = max # of special neighbors
-  special bonds CPU = 0.00019598 secs
-  replicate CPU = 0.00055337 secs
-
-#Force field
-
-bond_style        harmonic
-bond_coeff        1 268896.77 2.0
-
-angle_style       harmonic
-angle_coeff       1 46562.17 180.0
-
-pair_style        mesocnt
-pair_coeff      * * 10_10.cnt
-Reading potential file 10_10.cnt with DATE: 2020-01-13
-
-#Output
-
-thermo          1000
-dump            xyz all xyz 1000 cnt.xyz
-
-#Simulation setup
-
-timestep        1.0e-05
-
-#Nose-Hoover thermostat
-fix             nvt all nvt temp 300 300 0.001
-run             10000
-WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226)
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 10.177
-  ghost atom cutoff = 11
-  binsize = 5.0885, bins = 118 236 24
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair mesocnt, perpetual
-      attributes: full, newton on
-      pair build: full/bin
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.725 | 2.725 | 2.725 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            0   -4632.0136 5.7939238e-17   -4632.0136 -0.00015032304 
-    1000    298.82235   -19950.274    13208.089    5628.7024 -0.0056205182 
-    2000    300.43861   -28320.205    11980.287   -3902.1202 -0.0045324738 
-    3000    300.41076   -36049.308    11339.149   -12273.513 -0.0018848513 
-    4000    299.13326   -43471.424    11927.668   -19159.998 -0.00042845101 
-    5000    293.78857   -50083.216    12333.969   -25586.752 -0.0015664633 
-    6000    296.45482   -56329.621    12326.419   -31730.328 -0.0012773686 
-    7000    298.19097   -62119.086      12581.4   -37192.937 -0.0013862831 
-    8000    299.46424   -67880.989     13057.62   -42425.908 -0.00020874264 
-    9000    301.80677   -73332.208    13597.237   -47240.532 -0.00060074773 
-   10000    307.17104   -78292.912    13818.889    -51757.51 -0.00056148282 
-Loop time of 1.23665 on 4 procs for 10000 steps with 2000 atoms
-
-Performance: 6986.607 ns/day, 0.003 hours/ns, 8086.351 timesteps/s
-96.1% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.66321    | 0.68439    | 0.71413    |   2.5 | 55.34
-Bond    | 0.28561    | 0.29434    | 0.30976    |   1.7 | 23.80
-Neigh   | 0.00043321 | 0.00043637 | 0.00043917 |   0.0 |  0.04
-Comm    | 0.026656   | 0.05346    | 0.097228   |  12.7 |  4.32
-Output  | 0.0070224  | 0.0073031  | 0.0081415  |   0.6 |  0.59
-Modify  | 0.12769    | 0.15394    | 0.18743    |   6.5 | 12.45
-Other   |            | 0.04279    |            |       |  3.46
-
-Nlocal:    500 ave 504 max 496 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Nghost:    22 ave 24 max 20 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  3330 ave 3368 max 3292 min
-Histogram: 2 0 0 0 0 0 0 0 0 2
-
-Total # of neighbors = 13320
-Ave neighs/atom = 6.66
-Ave special neighs/atom = 5.952
-Neighbor list builds = 1
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/examples/QM/LATTE/2uo2.lmp b/examples/QM/LATTE/2uo2.lmp
new file mode 100644
index 0000000000..e879f20a19
--- /dev/null
+++ b/examples/QM/LATTE/2uo2.lmp
@@ -0,0 +1,24 @@
+ LAMMPS Description
+ 
+           6 atoms
+ 
+           2 atom types
+ 
+   0.0000000000000000        10.800000000000001      xlo xhi
+   0.0000000000000000        5.4000000000000004      ylo yhi
+   0.0000000000000000        5.4000000000000004      zlo zhi
+   3.3065463576978537E-016   3.3065463576978537E-016   3.3065463576978537E-016 xy xz yz
+ 
+ Masses
+ 
+              1   238.05078125000000     
+              2   15.994915008544922     
+ 
+ Atoms
+ 
+    1    1    1   0.0   2.70000   8.10000   0.00000
+    2    1    2   0.0   1.35000   9.45000   1.35000
+    3    1    2   0.0   4.05000   9.45000   1.35000
+    4    1    1   0.0   2.70000  10.80000   2.70000
+    5    1    2   0.0   1.35000  12.15000   4.05000
+    6    1    2   0.0   4.05000  12.15000   4.05000
diff --git a/examples/QM/LATTE/3uo2.lmp b/examples/QM/LATTE/3uo2.lmp
new file mode 100644
index 0000000000..bbbab023fc
--- /dev/null
+++ b/examples/QM/LATTE/3uo2.lmp
@@ -0,0 +1,27 @@
+ LAMMPS Description
+ 
+           9 atoms
+ 
+           2 atom types
+ 
+   0.0000000000000000        16.199999999999999      xlo xhi
+   0.0000000000000000        5.4000000000000004      ylo yhi
+   0.0000000000000000        5.4000000000000004      zlo zhi
+   3.3065463576978537E-016   3.3065463576978537E-016   3.3065463576978537E-016 xy xz yz
+ 
+ Masses
+ 
+              1   238.05078125000000     
+              2   15.994915008544922     
+ 
+ Atoms
+ 
+    1    1    1   0.0   2.70000   8.10000   0.00000
+    2    1    2   0.0   1.35000   9.45000   1.35000
+    3    1    2   0.0   4.05000   9.45000   1.35000
+    4    1    1   0.0   2.70000  10.80000   2.70000
+    5    1    2   0.0   1.35000  12.15000   4.05000
+    6    1    2   0.0   4.05000  12.15000   4.05000
+    7    1    1   0.0   2.70000  13.50000   5.40000
+    8    1    2   0.0   1.35000  14.85000   6.75000
+    9    1    2   0.0   4.05000  14.85000   6.75000
diff --git a/examples/QM/LATTE/4uo2.lmp b/examples/QM/LATTE/4uo2.lmp
new file mode 100644
index 0000000000..67cd351d9d
--- /dev/null
+++ b/examples/QM/LATTE/4uo2.lmp
@@ -0,0 +1,30 @@
+ LAMMPS Description
+ 
+          12 atoms
+ 
+           2 atom types
+ 
+   0.0000000000000000        10.800000000000001      xlo xhi
+   0.0000000000000000        10.800000000000001      ylo yhi
+   0.0000000000000000        5.4000000000000004      zlo zhi
+   6.6130927153957075E-016   3.3065463576978537E-016   3.3065463576978537E-016 xy xz yz
+ 
+ Masses
+ 
+              1   238.05078125000000     
+              2   15.994915008544922     
+ 
+ Atoms
+ 
+    1    1    1   0.0   2.70000   8.10000   0.00000
+    2    1    2   0.0   1.35000   9.45000   1.35000
+    3    1    2   0.0   4.05000   9.45000   1.35000
+    4    1    1   0.0   5.40000   8.10000   2.70000
+    5    1    2   0.0   4.05000   9.45000   4.05000
+    6    1    2   0.0   6.75000   9.45000   4.05000
+    7    1    1   0.0   2.70000  10.80000   2.70000
+    8    1    2   0.0   1.35000  12.15000   4.05000
+    9    1    2   0.0   4.05000  12.15000   4.05000
+   10    1    1   0.0   5.40000  10.80000   5.40000
+   11    1    2   0.0   4.05000  12.15000   6.75000
+   12    1    2   0.0   6.75000  12.15000   6.75000
diff --git a/examples/QM/LATTE/README b/examples/QM/LATTE/README
new file mode 100644
index 0000000000..3f2d6a0181
--- /dev/null
+++ b/examples/QM/LATTE/README
@@ -0,0 +1,161 @@
+LATTE is a semi-empirical tight-binding quantum code, developed
+primarily at Los Alamos National Labs.
+
+See these links:
+
+  https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version
+  https://github.com/lanl/LATTE
+
+LAMMPS has 2 ways of working with LATTE:
+
+(1) Via its LATTE package and the fix latte command
+    must run LAMMPS on a single processor, it calls LATTE as a library
+
+(2) Via its MDI package and the code-coupling MDI library
+    (a) can run LAMMPS and LATTE as stand-alone codes
+        LAMMPS can be run on any number of procs
+        LATTE must run on a single proc, but can use OpenMP
+    (b) can run LAMMPS with LATTE as a plug-in library
+        must run LAMMPS on a single processor
+
+Examples for use case (1) are in the examples/latte dir.  Use case (2)
+is illustrated in this dir.
+
+NOTE: If you compare MDI runs in this dir to similar fix latte runs in
+examples/latte, the answers for energy and virial will be differnt.
+This is b/c the version of LATTE used by the fix latte command within
+the LATTE package is older than the version of LATTE used here.
+
+------------------
+Building 3 codes needed to run these examples
+
+(1) Download and build MDI
+
+% git clone git@github.com:MolSSI-MDI/MDI_Library.git mdi
+% cd mdi
+% mkdir build; cd build
+% cmake ..           # includes support for all langauges (incl Fortran, Python)
+% make
+
+(2) Download and build LATTE with MDI support
+
+% git clone git@github.com:lanl/LATTE.git latte
+% cd latte
+% git checkout skimLATTE-progress    # goto branch with MDI support
+% cp makefiles/makefile.CHOICES.mdi makefile.CHOICES    # so can now edit
+% edit makefile.CHOICES settings to have these settings:
+  MAKELIB = OFF, SHARED = ON, MDI = ON
+  MDI_PATH must point to CMake build of MDI in (1), 
+    e.g. /home/sjplimp/mdi/build/MDI_Library
+  comment out 2 LIB lines with CUDA-CUDART_LIBRARY
+% make clean
+% make        # creates liblatte.so and LATTE_DOUBLE with support for MDI
+
+(3) Build LAMMPS with its MDI package
+    also with the MOLECULE package for these example scripts
+
+Build with traditional make
+
+% cd lammps/lib/mdi
+% python Install.py -m mpi     # downloads and builds MDI
+% cd ../../src
+% make yes-mdi yes-molecule
+$ make mpi                     # creates lmp_mpi
+
+% mkdir build; cd build
+% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake
+% make                         # creates lmp
+
+Build with CMake
+
+% cd lammps
+% mkdir build; cd build
+% cmake -D PKG_MDI=yes -D PKG_MOLECULE=yes ../cmake
+% make                         # creates lmp
+
+(4) Copy LAMMPS and LATTE executables into this dir
+
+Copy the LAMMPS executable (lmp_mpi or lmp) into this dir as lmp_mpi.
+Copy the LATTE executable LATTE_DOUBLE into this dir.
+The run commands below assume you have done this.
+
+(5) Insure LD_LIBRARY_PATH includes the dir where MDI was built in (1)
+with its libmdi.so file, e.g. mdi/build/MDI_Library.  This is needed
+so when LATTE_DOUBLE runs as an executable it will able to find
+libmdi.so.
+
+------------------
+Notes on LATTE usage
+
+You must run this version of LATTE on a single MPI processor.
+However, you can use OpenMP with LATTE.  To do this you need to build
+LATTE with OpenMP support by editing the makefile.CHOICES file to
+include -fopenmp with FFLAGS and LINKFLAGS.  Also -lapack and -lblas
+need to be added to LIB, and those libraries must be available on your
+system.  For best performance you should also build LATTE with its
+PROGRESS and BML libraries.  Building those libs is more complex,
+see details here:
+
+https://github.com/lanl/LATTE_SUPER/tree/allMachines/Laptop
+
+At run time, you need to also first set an environment variable for
+the number of OpenMP threads to use, e.g.
+
+% export OMP_NUM_THREADS=12 
+
+By default LATTE reads the latte.in file for its parameters.  That
+file specifies other files LATTE will read.  With MDI, the driver code
+(e.g. LAMMPS) can use the >FNAME command to specify an alternate
+filename to use instead of latte.in.
+
+By default LATTE writes out a log.latte file with info about its
+calculations.  An "OUTFILE= logfile" setting in latte.in can rename
+this file.
+
+---------
+Run example #1: AIMD
+
+* Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.aimd -log log.aimd.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run with MPI: 2 procs for LAMMPS, 1 for LATTE
+
+mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.aimd -log log.aimd.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run in plugin mode: 1 proc
+
+lmp_mpi -mdi \
+  "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \
+  -in in.aimd.plugin -log log.aimd.lammps.plugin
+
+NOTE: The -plugin_path needs to point to where LATTE was built in step
+(2).
+
+---------
+Run example #2: sequence of configurations
+
+* Run with MPI: 1 proc each
+
+mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.series -log log.series.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run with MPI: 2 procs for LAMMPS, 1 for LATTE
+
+mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" \
+  -in in.series -log log.series.lammps.mpi : \
+  -np 1 LATTE_DOUBLE -mdi "-name LATTE -role ENGINE -method MPI"
+
+* Run in plugin mode: 1 proc
+
+lmp_mpi -mdi \
+  "-name LMP -role DRIVER -method LINK -plugin_path /home/sjplimp/latte/git" \
+   -in in.series.plugin -log log.series.lammps.plugin
+
+NOTE: The -plugin_path needs to point to where LATTE was built in step
+(2).
diff --git a/examples/QM/LATTE/bondints.table b/examples/QM/LATTE/bondints.table
new file mode 100644
index 0000000000..568da2e1c2
--- /dev/null
+++ b/examples/QM/LATTE/bondints.table
@@ -0,0 +1,1384 @@
+ Noint=           31
+ U U sss 
+          41
+    0.200000    0.973630  -13.481772
+    0.400000    0.905246   -9.285695
+    0.600000    0.815561   -5.700568
+    0.800000    0.720128   -3.638461
+    1.000000    0.626372   -2.259606
+    1.200000    0.539222   -0.690625
+    1.400000    0.465205    0.886193
+    1.600000    0.409379    1.909940
+    1.800000    0.371935    2.226708
+    2.000000    0.348779    2.018758
+    2.200000    0.334046    1.537389
+    2.400000    0.322274    0.977243
+    2.600000    0.309551    0.454593
+    2.800000    0.293753    0.023837
+    3.000000    0.274257   -0.299434
+    3.200000    0.251463   -0.520282
+    3.400000    0.226336   -0.653073
+    3.600000    0.200053   -0.715306
+    3.800000    0.173759   -0.724313
+    4.000000    0.148430   -0.695686
+    4.200000    0.124813   -0.642542
+    4.400000    0.103404   -0.575439
+    4.600000    0.084476   -0.502431
+    4.800000    0.068108   -0.429314
+    5.000000    0.054233   -0.360034
+    5.200000    0.042683   -0.297012
+    5.400000    0.033225   -0.241474
+    5.600000    0.025597   -0.193772
+    5.800000    0.019528   -0.153663
+    6.000000    0.014762   -0.120574
+    6.200000    0.011062   -0.093662
+    6.400000    0.008222   -0.072083
+    6.600000    0.006064   -0.054994
+    6.800000    0.004439   -0.041579
+    7.000000    0.003227   -0.031184
+    7.200000    0.002330   -0.023211
+    7.400000    0.001672   -0.017116
+    7.600000    0.001192   -0.012544
+    7.800000    0.000845   -0.009116
+    8.000000    0.000595   -0.006585
+    8.200000    0.000417   -0.004735
+ U U sds 
+          41
+    0.200000    0.022161   -0.601725
+    0.400000    0.080839   -1.954431
+    0.600000    0.158617   -3.304442
+    0.800000    0.237074   -4.696440
+    1.000000    0.299366   -6.346158
+    1.200000    0.330251   -7.701557
+    1.400000    0.321177   -7.981671
+    1.600000    0.275261   -7.135532
+    1.800000    0.204834   -5.656322
+    2.000000    0.125124   -4.049000
+    2.200000    0.049131   -2.620810
+    2.400000   -0.014734   -1.492027
+    2.600000   -0.062731   -0.668121
+    2.800000   -0.094664   -0.103893
+    3.000000   -0.112462    0.258073
+    3.200000   -0.119006    0.470730
+    3.400000   -0.117323    0.577643
+    3.600000   -0.110136    0.612664
+    3.800000   -0.099666    0.601018
+    4.000000   -0.087603    0.560963
+    4.200000   -0.075151    0.505370
+    4.400000   -0.063123    0.443001
+    4.600000   -0.052022    0.379708
+    4.800000   -0.042125    0.319217
+    5.000000   -0.033546    0.263760
+    5.200000   -0.026288    0.214562
+    5.400000   -0.020279    0.172030
+    5.600000   -0.015401    0.136084
+    5.800000   -0.011515    0.106288
+    6.000000   -0.008474    0.082015
+    6.200000   -0.006136    0.062532
+    6.400000   -0.004369    0.047130
+    6.600000   -0.003056    0.035103
+    6.800000   -0.002097    0.025824
+    7.000000   -0.001409    0.018749
+    7.200000   -0.000924    0.013442
+    7.400000   -0.000590    0.009470
+    7.600000   -0.000364    0.006585
+    7.800000   -0.000214    0.004490
+    8.000000   -0.000119    0.002993
+    8.200000   -0.000059    0.001959
+ U U sfs 
+          41
+    0.200000   -0.003937    0.870030
+    0.400000   -0.023290    5.974477
+    0.600000   -0.033328   11.280453
+    0.800000    0.005382    7.777123
+    1.000000    0.076242   -0.225365
+    1.200000    0.135783   -4.880335
+    1.400000    0.163305   -5.746174
+    1.600000    0.160579   -4.877831
+    1.800000    0.138299   -3.592393
+    2.000000    0.107396   -2.442195
+    2.200000    0.075589   -1.572111
+    2.400000    0.047240   -0.961895
+    2.600000    0.024253   -0.550867
+    2.800000    0.006980   -0.281665
+    3.000000   -0.005074   -0.109635
+    3.200000   -0.012777   -0.002939
+    3.400000   -0.017085    0.060219
+    3.600000   -0.018890    0.094505
+    3.800000   -0.018950    0.109961
+    4.000000   -0.017873    0.113335
+    4.200000   -0.016121    0.109226
+    4.400000   -0.014030    0.100764
+    4.600000   -0.011839    0.090015
+    4.800000   -0.009708    0.078342
+    5.000000   -0.007739    0.066641
+    5.200000   -0.005993    0.055538
+    5.400000   -0.004497    0.045361
+    5.600000   -0.003255    0.036327
+    5.800000   -0.002255    0.028545
+    6.000000   -0.001475    0.021987
+    6.200000   -0.000886    0.016572
+    6.400000   -0.000458    0.012191
+    6.600000   -0.000160    0.008735
+    6.800000    0.000036    0.006041
+    7.000000    0.000155    0.004027
+    7.200000    0.000217    0.002503
+    7.400000    0.000241    0.001442
+    7.600000    0.000239    0.000680
+    7.800000    0.000222    0.000190
+    8.000000    0.000197   -0.000136
+    8.200000    0.000168   -0.000299
+ U U dds 
+          41
+    0.200000    0.933466  -13.792010
+    0.400000    0.755673  -10.373143
+    0.600000    0.518162   -6.496528
+    0.800000    0.279066   -2.871699
+    1.000000    0.087823   -0.177990
+    1.200000   -0.026300    0.914874
+    1.400000   -0.061496    0.576174
+    1.600000   -0.037957   -0.401586
+    1.800000    0.015895   -1.353032
+    2.000000    0.074996   -1.985451
+    2.200000    0.123217   -2.273838
+    2.400000    0.153743   -2.307743
+    2.600000    0.166575   -2.189075
+    2.800000    0.165377   -1.992146
+    3.000000    0.154925   -1.761529
+    3.200000    0.139553   -1.522640
+    3.400000    0.122459   -1.290691
+    3.600000    0.105622   -1.075584
+    3.800000    0.090032   -0.883527
+    4.000000    0.076032   -0.717537
+    4.200000    0.063623   -0.577943
+    4.400000    0.052682   -0.462920
+    4.600000    0.043078   -0.369340
+    4.800000    0.034710   -0.293611
+    5.000000    0.027505   -0.232385
+    5.200000    0.021401   -0.182724
+    5.400000    0.016329   -0.142452
+    5.600000    0.012204   -0.109825
+    5.800000    0.008924   -0.083593
+    6.000000    0.006375   -0.062722
+    6.200000    0.004440   -0.046341
+    6.400000    0.003005   -0.033715
+    6.600000    0.001967   -0.024109
+    6.800000    0.001234   -0.016980
+    7.000000    0.000732   -0.011728
+    7.200000    0.000397   -0.007919
+    7.400000    0.000183   -0.005225
+    7.600000    0.000052   -0.003347
+    7.800000   -0.000022   -0.002041
+    8.000000   -0.000059   -0.001170
+    8.200000   -0.000073   -0.000599
+ U U ddp 
+          41
+    0.200000    0.945037  -14.031333
+    0.400000    0.792702  -10.949126
+    0.600000    0.574275   -7.092430
+    0.800000    0.328110   -3.159296
+    1.000000    0.091035    0.414402
+    1.200000   -0.107590    3.157718
+    1.400000   -0.250743    4.778700
+    1.600000   -0.335226    5.360180
+    1.800000   -0.368552    5.216314
+    2.000000   -0.363731    4.677937
+    2.200000   -0.334652    3.988727
+    2.400000   -0.293167    3.292605
+    2.600000   -0.247912    2.659015
+    2.800000   -0.204324    2.113209
+    3.000000   -0.165268    1.658343
+    3.200000   -0.131830    1.287752
+    3.400000   -0.104024    0.991148
+    3.600000   -0.081324    0.757238
+    3.800000   -0.063009    0.575058
+    4.000000   -0.048354    0.434566
+    4.200000   -0.036711    0.326945
+    4.400000   -0.027532    0.244902
+    4.600000   -0.020366    0.182534
+    4.800000   -0.014836    0.135213
+    5.000000   -0.010627    0.099376
+    5.200000   -0.007473    0.072382
+    5.400000   -0.005148    0.052164
+    5.600000   -0.003467    0.037116
+    5.800000   -0.002275    0.026069
+    6.000000   -0.001447    0.018041
+    6.200000   -0.000885    0.012272
+    6.400000   -0.000513    0.008218
+    6.600000   -0.000274    0.005388
+    6.800000   -0.000127    0.003429
+    7.000000   -0.000040    0.002122
+    7.200000    0.000008    0.001279
+    7.400000    0.000031    0.000707
+    7.600000    0.000039    0.000354
+    7.800000    0.000039    0.000136
+    8.000000    0.000035    0.000027
+    8.200000    0.000029   -0.000054
+ U U ddd
+          41
+    0.200000    0.981528  -14.836056
+    0.400000    0.928701  -13.713668
+    0.600000    0.848277  -12.153231
+    0.800000    0.749182  -10.387674
+    1.000000    0.640833   -8.569246
+    1.200000    0.531959   -6.823990
+    1.400000    0.429662   -5.264451
+    1.600000    0.338744   -3.959964
+    1.800000    0.261588   -2.924707
+    2.000000    0.198557   -2.133454
+    2.200000    0.148627   -1.543675
+    2.400000    0.110030   -1.110905
+    2.600000    0.080752   -0.796341
+    2.800000    0.058854   -0.569045
+    3.000000    0.042640   -0.405531
+    3.200000    0.030721   -0.288277
+    3.400000    0.022003   -0.204439
+    3.600000    0.015655   -0.144656
+    3.800000    0.011050   -0.102124
+    4.000000    0.007727   -0.071865
+    4.200000    0.005345   -0.050395
+    4.400000    0.003650   -0.035157
+    4.600000    0.002457   -0.024381
+    4.800000    0.001626   -0.016789
+    5.000000    0.001056   -0.011456
+    5.200000    0.000670   -0.007728
+    5.400000    0.000414   -0.005170
+    5.600000    0.000247   -0.003401
+    5.800000    0.000140   -0.002204
+    6.000000    0.000075   -0.001388
+    6.200000    0.000035   -0.000871
+    6.400000    0.000013   -0.000517
+    6.600000    0.000001   -0.000299
+    6.800000   -0.000005   -0.000163
+    7.000000   -0.000007   -0.000082
+    7.200000   -0.000007   -0.000027
+    7.400000   -0.000007   -0.000000
+    7.600000   -0.000006    0.000000
+    7.800000   -0.000004    0.000000
+    8.000000   -0.000003    0.000027
+    8.200000   -0.000002    0.000027
+ U U dfs 
+          41
+    0.200000    0.137098   -1.402611
+    0.400000    0.247788   -6.615061
+    0.600000    0.279720   -7.816416
+    0.800000    0.226858   -3.282346
+    1.000000    0.146357   -0.403164
+    1.200000    0.084350   -0.560391
+    1.400000    0.053279   -1.527457
+    1.600000    0.046982   -2.203251
+    1.800000    0.053392   -2.411963
+    2.000000    0.062641   -2.271824
+    2.200000    0.069340   -1.959138
+    2.400000    0.071548   -1.605934
+    2.600000    0.069349   -1.280350
+    2.800000    0.063819   -1.007393
+    3.000000    0.056365   -0.789457
+    3.200000    0.048293   -0.619005
+    3.400000    0.040563   -0.486023
+    3.600000    0.033716   -0.381803
+    3.800000    0.027931   -0.299706
+    4.000000    0.023146   -0.234916
+    4.200000    0.019189   -0.183895
+    4.400000    0.015869   -0.143839
+    4.600000    0.013029   -0.112492
+    4.800000    0.010565   -0.088002
+    5.000000    0.008419   -0.068790
+    5.200000    0.006563   -0.053579
+    5.400000    0.004982   -0.041470
+    5.600000    0.003666   -0.031756
+    5.800000    0.002600   -0.023973
+    6.000000    0.001761   -0.017769
+    6.200000    0.001123   -0.012844
+    6.400000    0.000653   -0.009061
+    6.600000    0.000322   -0.006150
+    6.800000    0.000100   -0.004027
+    7.000000   -0.000041   -0.002476
+    7.200000   -0.000122   -0.001388
+    7.400000   -0.000161   -0.000653
+    7.600000   -0.000172   -0.000163
+    7.800000   -0.000166    0.000136
+    8.000000   -0.000150    0.000299
+    8.200000   -0.000130    0.000381
+ U U dfp 
+          41
+    0.200000    0.129678   -1.173954
+    0.400000    0.240683   -6.405071
+    0.600000    0.290651  -10.264896
+    0.800000    0.253958   -7.514941
+    1.000000    0.157434   -1.786291
+    1.200000    0.048064    2.345023
+    1.400000   -0.042349    4.086497
+    1.600000   -0.101850    4.283834
+    1.800000   -0.131663    3.769457
+    2.000000   -0.138964    3.048410
+    2.200000   -0.131868    2.361050
+    2.400000   -0.117111    1.790237
+    2.600000   -0.099467    1.345032
+    2.800000   -0.081915    1.007610
+    3.000000   -0.066051    0.754681
+    3.200000   -0.052515    0.565398
+    3.400000   -0.041363    0.423491
+    3.600000   -0.032351    0.316958
+    3.800000   -0.025132    0.236875
+    4.000000   -0.019364    0.176711
+    4.200000   -0.014758    0.131513
+    4.400000   -0.011086    0.097580
+    4.600000   -0.008176    0.072110
+    4.800000   -0.005893    0.052926
+    5.000000   -0.004130    0.038504
+    5.200000   -0.002794    0.027674
+    5.400000   -0.001806    0.019565
+    5.600000   -0.001096    0.013551
+    5.800000   -0.000601    0.009143
+    6.000000   -0.000270    0.005959
+    6.200000   -0.000060    0.003728
+    6.400000    0.000064    0.002150
+    6.600000    0.000129    0.001116
+    6.800000    0.000155    0.000435
+    7.000000    0.000157    0.000027
+    7.200000    0.000145   -0.000190
+    7.400000    0.000127   -0.000327
+    7.600000    0.000106   -0.000354
+    7.800000    0.000086   -0.000354
+    8.000000    0.000068   -0.000327
+    8.200000    0.000052   -0.000299
+ U U dfd 
+          41
+    0.200000    0.103199   -0.467873
+    0.400000    0.200426   -3.037008
+    0.600000    0.277278   -6.659197
+    0.800000    0.318290   -8.702120
+    1.000000    0.320612   -8.427856
+    1.200000    0.294098   -6.889379
+    1.400000    0.252201   -5.136394
+    1.600000    0.205899   -3.646135
+    1.800000    0.162120   -2.525108
+    2.000000    0.124271   -1.731079
+    2.200000    0.093381   -1.184757
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+ O U pdp 
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+ O U pfs
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+ O U pfp 
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+ O O sss 
+          41
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+ O O sps 
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+ O O pps 
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+ O O ppp 
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+ H O sss 
+          49
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+ H O sps 
+          49
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+    0.300000   -0.389279   13.083316
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+ H H sss 
+          51
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diff --git a/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1 b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1
new file mode 100644
index 0000000000..38b5f894c1
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1
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diff --git a/examples/QM/LATTE/dump.8Sep22.aimd.mpi.2 b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.2
new file mode 100644
index 0000000000..38b5f894c1
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.2
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diff --git a/examples/QM/LATTE/dump.8Sep22.aimd.plugin b/examples/QM/LATTE/dump.8Sep22.aimd.plugin
new file mode 100644
index 0000000000..38b5f894c1
--- /dev/null
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diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.2uo2
new file mode 100644
index 0000000000..a44cbc396e
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.2uo2
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diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2
new file mode 100644
index 0000000000..1a275b6e18
--- /dev/null
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diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2
new file mode 100644
index 0000000000..3b9e4eeb3f
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.4uo2
@@ -0,0 +1,21 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+12
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 8.1 0 -0.433947 2.16479 1.55466
+2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837
+3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629
+4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466
+5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629
+6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837
+7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897
+8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959
+9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549
+10 1 5.4 0 0 0.211437 1.63064 -0.0728897
+11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549
+12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2
new file mode 100644
index 0000000000..a44cbc396e
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.2uo2
@@ -0,0 +1,15 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+6
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14
+2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15
+3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14
+4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15
+5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14
+6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2
new file mode 100644
index 0000000000..1a275b6e18
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.3uo2
@@ -0,0 +1,18 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+9
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572
+2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
+4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101
+5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734
+6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734
+7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572
+8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
diff --git a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2
new file mode 100644
index 0000000000..3b9e4eeb3f
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2
@@ -0,0 +1,21 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+12
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 8.1 0 -0.433947 2.16479 1.55466
+2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837
+3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629
+4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466
+5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629
+6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837
+7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897
+8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959
+9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549
+10 1 5.4 0 0 0.211437 1.63064 -0.0728897
+11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549
+12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959
diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2
new file mode 100644
index 0000000000..a44cbc396e
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.2uo2
@@ -0,0 +1,15 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+6
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -2.27066e-14 -1.33391e-14 2.31141e-14
+2 2 1.35 4.05 1.35 2.35473 2.21578e-14 7.40069e-15
+3 2 4.05 4.05 1.35 -2.35473 2.97071e-15 -2.01341e-14
+4 1 2.7 1.65327e-16 2.7 -2.90278e-14 6.77422e-15 2.86766e-15
+5 2 1.35 1.35 4.05 2.35473 5.79901e-15 -1.19594e-14
+6 2 4.05 1.35 4.05 -2.35473 -1.38761e-14 1.09382e-14
diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2
new file mode 100644
index 0000000000..1a275b6e18
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2
@@ -0,0 +1,18 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+9
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.6199999999999999e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 2.7 0 -1.27436e-13 0.760572 0.760572
+2 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+3 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
+4 1 2.7 1.65327e-16 2.7 -8.06311e-14 -1.57101 -1.57101
+5 2 1.35 1.35 4.05 2.79365 0.684734 0.684734
+6 2 4.05 1.35 4.05 -2.79365 0.684734 0.684734
+7 1 2.7 2.7 0 -1.30843e-13 0.760572 0.760572
+8 2 1.35 4.05 1.35 0.682428 -0.329901 -0.329901
+9 2 4.05 4.05 1.35 -0.682428 -0.329901 -0.329901
diff --git a/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2 b/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2
new file mode 100644
index 0000000000..3b9e4eeb3f
--- /dev/null
+++ b/examples/QM/LATTE/dump.8Sep22.series.plugin.4uo2
@@ -0,0 +1,21 @@
+ITEM: TIMESTEP
+0
+ITEM: NUMBER OF ATOMS
+12
+ITEM: BOX BOUNDS xy xz yz pp pp pp
+0.0000000000000000e+00 1.0800000000000001e+01 6.6130927153957075e-16
+0.0000000000000000e+00 1.0800000000000001e+01 3.3065463576978537e-16
+0.0000000000000000e+00 5.4000000000000004e+00 3.3065463576978537e-16
+ITEM: ATOMS id type x y z fx fy fz
+1 1 2.7 8.1 0 -0.433947 2.16479 1.55466
+2 2 1.35 9.45 1.35 1.64718 -0.119006 0.375837
+3 2 4.05 9.45 1.35 0.999862 -1.02573 0.037629
+4 1 5.4 8.1 2.7 0.433947 2.16479 1.55466
+5 2 4.05 9.45 4.05 -0.999862 -1.02573 0.037629
+6 2 6.75 9.45 4.05 -1.64718 -0.119006 0.375837
+7 1 2.7 1.65327e-16 2.7 -0.211437 1.63064 -0.0728897
+8 2 1.35 1.35 4.05 0.461807 -1.3955 -1.94959
+9 2 4.05 1.35 4.05 0.708573 -1.2552 0.0543549
+10 1 5.4 0 0 0.211437 1.63064 -0.0728897
+11 2 4.05 1.35 1.35 -0.708573 -1.2552 0.0543549
+12 2 6.75 1.35 1.35 -0.461807 -1.3955 -1.94959
diff --git a/examples/QM/LATTE/electrons.dat b/examples/QM/LATTE/electrons.dat
new file mode 100644
index 0000000000..a7ef400ed6
--- /dev/null
+++ b/examples/QM/LATTE/electrons.dat
@@ -0,0 +1,15 @@
+Noelem=  2
+Element   basis    Numel   Es          Ep        Ed          Ef    Mass     HubbardU  Wss        Wpp      Wdd        Wff
+U sdf 6.0 -4.08 0.0 0.816 -0.586 238.05078 9.0 0.0 0.0 0.0 0.0
+O sp 6.0 -23.77 -8.85 0.0 0.0 15.994915 12.2 0.0 0.0 0.0 0.0
+
+
+W spd 6.0 -4.52 0.53 -2.91 0.0 183.84 7.048 0.0 0.0 0.0 0.0
+Mo sd  6.0 -3.29 0.0 -1.98 0.0 95.95 6.48 0.0 0.0 0.0 0.0
+S sp  6.0 -14.00 -3.97 0.0 0.0 32.06 8.28 0.0 -0.4278 0.0 0.0
+
+
+N sp 5.000000 -18.543798 -7.862407 0.000000 0.000000 14.006700 17.053958 0.000000 -0.6934 0.000000 0.000000 
+H s 1.000000 -6.237968 0.000000 0.000000 0.000000 1.007900 13.684855 -2.23400 0.000000 0.000000 0.000000 
+C sp 4.000000 -13.736556 -4.748938 0.000000 0.000000 12.010000 10.522540 0.000000 -0.618100 0.000000 0.000000 
+O sp 6.000000 -23.833752 -9.645001 0.000000 0.000000 15.999400 14.443874 0.000000 -0.757650 0.000000 0.000000 
diff --git a/examples/QM/LATTE/in.aimd b/examples/QM/LATTE/in.aimd
new file mode 100644
index 0000000000..8039f692b7
--- /dev/null
+++ b/examples/QM/LATTE/in.aimd
@@ -0,0 +1,26 @@
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.mpi &
+                id type x y z vx vy vz fx fy fz
+
+run             20
diff --git a/examples/QM/LATTE/in.aimd.plugin b/examples/QM/LATTE/in.aimd.plugin
new file mode 100644
index 0000000000..a485cb671a
--- /dev/null
+++ b/examples/QM/LATTE/in.aimd.plugin
@@ -0,0 +1,27 @@
+# AIMD test of two UO2 molecules with LATTE in MDI plugin mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.plugin &
+                id type x y z vx vy vz fx fy fz
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
+                command "run 20"
diff --git a/examples/QM/LATTE/in.series b/examples/QM/LATTE/in.series
new file mode 100644
index 0000000000..ac383b53a2
--- /dev/null
+++ b/examples/QM/LATTE/in.series
@@ -0,0 +1,37 @@
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI stand-alone mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+mdi             connect
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+
+  write_dump      all custom dump.series.mpi.${files} &
+                  id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
+
+mdi             exit
diff --git a/examples/QM/LATTE/in.series.plugin b/examples/QM/LATTE/in.series.plugin
new file mode 100644
index 0000000000..0985503746
--- /dev/null
+++ b/examples/QM/LATTE/in.series.plugin
@@ -0,0 +1,32 @@
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI plugin mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" &
+                  command "run 0"
+
+  write_dump      all custom dump.series.plugin.${files} &
+                  id type x y z fx fy fz modify sort id
+
+  clear
+
+next            files
+
+jump            SELF LOOP
diff --git a/examples/QM/LATTE/latte.in b/examples/QM/LATTE/latte.in
new file mode 100755
index 0000000000..5786bb6588
--- /dev/null
+++ b/examples/QM/LATTE/latte.in
@@ -0,0 +1,67 @@
+#General controls
+CONTROL{
+  XCONTROL= 1
+  BASISTYPE= NONORTHO
+  PARAMPATH= './'
+  SCLTYPE= TABLE
+  DEBUGON= 0
+  FERMIM= 6
+  CGORLIB= 1 CGTOL= 1.0e-6
+  KBT= 1.0
+  NORECS= 5
+  ENTROPYKIND= 1
+  PPOTON= 2 VDWON= 0
+  SPINON= 0 SPINTOL= 1.0e-4
+  ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-12
+  COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0
+  MAXSCF= 250
+  BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL
+  FULLQCONV= 1 QITER= 0
+  QMIX= 0.05 SPINMIX= 0.05 MDMIX= 0.05
+  #QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25
+  ORDERNMOL= 0
+  SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4
+  MSPARSE= 3000
+  LCNON= 0 LCNITER= 4 CHTOL= 0.01
+  SKIN= 1.0
+  RELAX= 0 RELAXTYPE= SD MAXITER= 100 RLXFTOL= 0.001
+  MDON= 1
+  PBCON= 1
+  RESTART= 0
+  CHARGE= 0
+  XBO= 1
+  XBODISON= 1
+  XBODISORDER= 5
+  NGPU= 2
+  KON= 0
+  COMPFORCE= 1
+  DOSFIT= 0 INTS2FIT= 1 BETA= 1000.0 NFITSTEP= 5000 QFIT= 0 MCSIGMA= 0.2
+  PPFITON=  0
+  ALLFITON= 0
+  PPSTEP= 500 BISTEP= 500 PP2FIT= 2 BINT2FIT= 6 
+  PPBETA= 1000.0 PPSIGMA= 0.01 PPNMOL= 10 PPNGEOM= 200
+  PARREP= 0
+  ER= 1.0
+  #DOKERNEL= T
+}
+
+MDCONTROL{
+MAXITER= 2000
+UDNEIGH= 1
+DT= 0.5
+TEMPERATURE= 1.0e-10 RNDIST= GAUSSIAN SEEDINIT= UNIFORM
+DUMPFREQ= 250
+RSFREQ= 500
+WRTFREQ= 1
+TOINITTEMP5= 1
+THERMPER= 500
+THERMRUN= 50000
+NVTON= 0 NPTON= 0 AVEPER= 1000  FRICTION= 1000.0 SEED= 54
+PTARGET= 0.0 NPTTYPE= ISO
+SHOCKON= 0
+SHOCKSTART= 100000
+SHOCKDIR= 1
+UPARTICLE= 500.0 USHOCK= -4590.0 C0= 1300.0
+MDADAPT= 0
+GETHUG= 0 E0= -795.725  V0= 896.984864 P0= 0.083149
+}
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1
new file mode 100644
index 0000000000..89ae638ae3
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1
@@ -0,0 +1,102 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.003 seconds
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.mpi                 id type x y z vx vy vz fx fy fz
+
+run             20
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   300           -50.539035     -50.345145     -120197.6     
+         1   307.57345     -50.544722     -50.345937     -120123.27    
+         2   316.3757      -50.551342     -50.346868     -120035.12    
+         3   326.39203     -50.558885     -50.347938     -119933.11    
+         4   337.60559     -50.567341     -50.349146     -119817.17    
+         5   349.99734     -50.576697     -50.350493     -119687.24    
+         6   363.54606     -50.586939     -50.351979     -119543.23    
+         7   378.22834     -50.598054     -50.353605     -119385.07    
+         8   394.0186      -50.610024     -50.355369     -119212.67    
+         9   410.88903     -50.622831     -50.357273     -119025.94    
+        10   428.80963     -50.636457     -50.359317     -118824.77    
+        11   447.74819     -50.65088      -50.3615       -118609.06    
+        12   467.67027     -50.666079     -50.363823     -118378.7     
+        13   488.53922     -50.68203      -50.366287     -118133.58    
+        14   510.31617     -50.698708     -50.36889      -117873.58    
+        15   532.96002     -50.716086     -50.371633     -117598.57    
+        16   556.42747     -50.734137     -50.374517     -117308.44    
+        17   580.67298     -50.75283      -50.377541     -117003.05    
+        18   605.64879     -50.772136     -50.380705     -116682.27    
+        19   631.30497     -50.792023     -50.38401      -116345.95    
+        20   657.58937     -50.812455     -50.387454     -115993.97    
+Loop time of 3.40001 on 1 procs for 20 steps with 6 atoms
+
+Performance: 0.127 ns/day, 188.889 hours/ns, 5.882 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 1.2223e-05 | 1.2223e-05 | 1.2223e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 6.0971e-05 | 6.0971e-05 | 6.0971e-05 |   0.0 |  0.00
+Output  | 0.0009257  | 0.0009257  | 0.0009257  |   0.0 |  0.03
+Modify  | 3.3989     | 3.3989     | 3.3989     |   0.0 | 99.97
+Other   |            | 6.824e-05  |            |       |  0.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2
new file mode 100644
index 0000000000..63baf71ec5
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2
@@ -0,0 +1,102 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  2 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.005 seconds
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.mpi                 id type x y z vx vy vz fx fy fz
+
+run             20
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.485 | 5.987 | 6.489 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   300           -50.539035     -50.345145     -120197.6     
+         1   307.57345     -50.544722     -50.345937     -120123.27    
+         2   316.3757      -50.551342     -50.346868     -120035.12    
+         3   326.39203     -50.558885     -50.347938     -119933.11    
+         4   337.60559     -50.567341     -50.349146     -119817.17    
+         5   349.99734     -50.576697     -50.350493     -119687.24    
+         6   363.54606     -50.586939     -50.351979     -119543.23    
+         7   378.22834     -50.598054     -50.353605     -119385.07    
+         8   394.0186      -50.610024     -50.355369     -119212.67    
+         9   410.88903     -50.622831     -50.357273     -119025.94    
+        10   428.80963     -50.636457     -50.359317     -118824.77    
+        11   447.74819     -50.65088      -50.3615       -118609.06    
+        12   467.67027     -50.666079     -50.363823     -118378.7     
+        13   488.53922     -50.68203      -50.366287     -118133.58    
+        14   510.31617     -50.698708     -50.36889      -117873.58    
+        15   532.96002     -50.716086     -50.371633     -117598.57    
+        16   556.42747     -50.734137     -50.374517     -117308.44    
+        17   580.67298     -50.75283      -50.377541     -117003.05    
+        18   605.64879     -50.772136     -50.380705     -116682.27    
+        19   631.30497     -50.792023     -50.38401      -116345.95    
+        20   657.58937     -50.812455     -50.387454     -115993.97    
+Loop time of 25.2055 on 2 procs for 20 steps with 6 atoms
+
+Performance: 0.017 ns/day, 1400.306 hours/ns, 0.793 timesteps/s
+99.9% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 1.746e-05  | 2.5213e-05 | 3.2966e-05 |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 4.3862e-05 | 5.4267e-05 | 6.4671e-05 |   0.0 |  0.00
+Output  | 0.001642   | 0.0018189  | 0.0019957  |   0.4 |  0.01
+Modify  | 25.203     | 25.203     | 25.203     |   0.0 | 99.99
+Other   |            | 0.000307   |            |       |  0.00
+
+Nlocal:              3 ave           6 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:              1 ave           2 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:26
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin b/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin
new file mode 100644
index 0000000000..9f987d7311
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin
@@ -0,0 +1,103 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# AIMD test of two UO2 molecules with LATTE in MDI plugin mode
+
+units           metal
+atom_style      full
+atom_modify     sort 0 0.0
+
+read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+velocity        all create 300.0 87287 loop geom
+
+neighbor        1.0 bin
+neigh_modify    every 1 delay 0 check yes
+
+timestep        0.00025
+
+fix             1 all nve
+
+fix             2 all mdi/qm virial yes elements 92 8
+
+thermo_style    custom step temp pe etotal press
+thermo          1
+
+dump            1 all custom 1 dump.aimd.plugin                 id type x y z vx vy vz fx fy fz
+
+mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                 command "run 20"
+run 20
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 6.489 | 6.489 | 6.489 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   300           -50.539035     -50.345145     -120197.6     
+         1   307.57345     -50.544722     -50.345937     -120123.27    
+         2   316.3757      -50.551342     -50.346868     -120035.12    
+         3   326.39203     -50.558885     -50.347938     -119933.11    
+         4   337.60559     -50.567341     -50.349146     -119817.17    
+         5   349.99734     -50.576697     -50.350493     -119687.24    
+         6   363.54606     -50.586939     -50.351979     -119543.23    
+         7   378.22834     -50.598054     -50.353605     -119385.07    
+         8   394.0186      -50.610024     -50.355369     -119212.67    
+         9   410.88903     -50.622831     -50.357273     -119025.94    
+        10   428.80963     -50.636457     -50.359317     -118824.77    
+        11   447.74819     -50.65088      -50.3615       -118609.06    
+        12   467.67027     -50.666079     -50.363823     -118378.7     
+        13   488.53922     -50.68203      -50.366287     -118133.58    
+        14   510.31617     -50.698708     -50.36889      -117873.58    
+        15   532.96002     -50.716086     -50.371633     -117598.57    
+        16   556.42747     -50.734137     -50.374517     -117308.44    
+        17   580.67298     -50.75283      -50.377541     -117003.05    
+        18   605.64879     -50.772136     -50.380705     -116682.27    
+        19   631.30497     -50.792023     -50.38401      -116345.95    
+        20   657.58937     -50.812455     -50.387454     -115993.97    
+Loop time of 2.74435 on 1 procs for 20 steps with 6 atoms
+
+Performance: 0.157 ns/day, 152.464 hours/ns, 7.288 timesteps/s
+99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 1.299e-05  | 1.299e-05  | 1.299e-05  |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 7.9198e-05 | 7.9198e-05 | 7.9198e-05 |   0.0 |  0.00
+Output  | 0.001118   | 0.001118   | 0.001118   |   0.0 |  0.04
+Modify  | 2.743      | 2.743      | 2.743      |   0.0 | 99.95
+Other   |            | 0.0001456  |            |       |  0.01
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.1 b/examples/QM/LATTE/log.8Sep22.aimd.latte.1
new file mode 100644
index 0000000000..4ff1e29aeb
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.1
@@ -0,0 +1,12604 @@
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           1
+ KON = 0 ...
+ Time get H   18.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1179006122534787E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2447467007814534E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0816438347235344E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3541892482555884E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9509785697172717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0217877225321459E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1283384995294270E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8857903898993342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0564428112801458E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4925999542780843E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1018006857121954E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2562356612081444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2673819033465250E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8097138121816485E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7242763888167829E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9047346227661919E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2786206882452475E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7955823320647823E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4199482018417697E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1259699044030569E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9473541806661672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1213525421054413E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6749876171657831E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5266252177711408E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6132141087996672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8856776106422899E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3055792151005505E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8426685193251302E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4730467321477647E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1777771564691619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4182061727288158E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5321245240900225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0242121402431792E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8184609591217509E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8542122204887619E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0830280817184530E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4662119013640904E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9728393274576206E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5781907292122810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2625025691548331E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0099708624977666E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0795737655847688E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4635387486688956E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1707575776660519E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1365630032430545E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3092266038536877E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6473669700877167E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1178875764249483E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6943083824827454E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3554480871036390E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0843613340583147E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6749301075883523E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9399905822109531E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5520219532922965E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4416550437631486E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5533602726900426E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8427258325081084E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2876731620158353E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8449095584571751E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4879797394229399E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2002083771278649E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6816576977687419E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8105422129937097E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3016569740170780E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0846737931209418E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1030223663085508E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3112024233616921E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6724211732442882E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1570967234652016E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7412216113399381E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4056844577226002E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1348233464048008E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1638918675585046E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3998918104223321E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   5.9749205583159437E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8257398077566904E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8987146844249310E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   3.1509794773398880E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5465074493524753E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0575208203865714E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6626144905274032E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3443024471371245E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0871969990944308E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.7865270614884139E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.1010974878049637E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7389648588923592E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6419534882602420E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7562175592142921E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0372371284670407E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4591439995447217E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9827472996780671E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6064927166326015E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3059553438665716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0523804050421859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5276230521458274E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Doing XBO ...
+ RESIDUE=   3.8005815116873233E-004
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   176.00000000000000     
+ Time for GETMDF =   176.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.005048920306102        2.0935268126760067        18.062222038862252        5.5709977791022096     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8578873450050475      LUMO=  -4.0018256631440954     
+ EGAP=   1.8560616818609521     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           2
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2354266265797200E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3405462810540687E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1593385865170678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4169822202652060E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4572542919246771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4292955084366277E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4559609230998554E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1489679231122558E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2677255553027464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6621470221589441E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2378126028145253E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3470694668473797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1420826205814691E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5110026863980366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2864668555742114E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3553730673041571E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6398126919069398E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0850622499013483E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6519403979620151E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3118814429891046E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0437127472950891E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3151132903580560E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6315202884581481E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2930499754300087E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2272985543156949E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3776910515204150E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6997799731365291E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1584966094501112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7260801552509974E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3804986547238940E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1042323504462104E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8332865599838328E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0666313689571325E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6535855996742157E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5232618228752131E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6190273378089444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8956188358186807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3168514662330608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8537901946835689E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4832944450482444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1868548233096021E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4966544628150018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5988152437034273E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0802738843790394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8652144757355131E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8929816037480691E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1150418688952186E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4925664199315634E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9944845552899437E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5959376709062667E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2770324131494704E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0218557111585369E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1766842185970745E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5428460427341406E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2354922619457511E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1893655211566738E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3522802311836131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6824724663754296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1464927613124019E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7176182698364073E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3744312354901922E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0998120192340366E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8007934273548472E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0424044373851302E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6354143573855708E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5094483702712296E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6085534560470478E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9045665872473592E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3448964991956700E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8932266865334668E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5286127919011960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2342682431665253E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9666053188229853E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0485174080990873E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4998117998982252E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2506776704319691E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2399528332737191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4244385105353103E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7668534130498301E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2354118556222602E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8055001937966608E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4592549391068133E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1793566123685650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5305985325921938E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7040596124788863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2210236961846022E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0289772346445716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0616399132886727E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2857050413781508E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6596502777920250E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1501689317915407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7308376953906190E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4063195052926858E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1362022434013852E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1693319603791679E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    131.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   160.00000000000000     
+ Time for GETMDF =   160.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.032690592773982        2.1046338692736910        18.052915274706507        5.5703897640696782     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8560004927566895      LUMO=  -4.0001322257540428     
+ EGAP=   1.8558682670026467     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           3
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0101272192330146E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4685324517925746E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1985585638035783E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7679393803179408E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8567781548657347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2690948087989984E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8443040460295386E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2842267395946116E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5490749567389521E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3502136362728585E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5055701399567809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8990421547360192E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4556326212944448E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1261646950599946E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7784275739632989E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8838942954618787E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4237691996306125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2891040054504614E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4014882348776254E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7034791358904187E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1523147536228748E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7157125040467847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3690087716344834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0931733372077090E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7340393566393004E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9811245755335705E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5818071258428859E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4640536902562644E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5707823269337524E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8566515408723347E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2855798200716038E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8288146368394820E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4634194396290212E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1710825831290350E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3717587446029427E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5000822641335674E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0023270953557528E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8037459721150810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8445515437857125E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769152137288813E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4625709715841992E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9709009069224237E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5774047579242279E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2624773826352964E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0104292225143752E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0870456109494171E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4725489190564645E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1803889400403591E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1462057343011338E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3184917258566315E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6560239119177709E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1258119042855128E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7014486264343986E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3618042693508414E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899625424443116E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7238873902606429E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9824901416382090E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5887185990144417E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4731631732020105E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5803104925236084E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8656710338026414E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2936939014783775E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8358783382410593E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4694474526066870E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1761660534403973E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4142293960430834E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5352324380162372E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0314442329456597E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8277581932154590E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8642200550498274E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0930435990228489E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4971325007783207E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0164547809287114E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6283152604046336E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3149870081718973E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0620626600399419E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5778273373193770E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9287575676924007E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5972448897989580E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5214831878581663E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6522784796488850E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9510616172956361E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3838375717843974E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9266033213227729E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.5569878719645658E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2580825270447349E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0168310637936884E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2183149174852588E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6394667541658237E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3695936585995696E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3461900745001003E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5116354268893701E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8351765379852623E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2929436127583358E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8532952950067738E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5030199307375369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2111422975635833E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7744035087998782E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    135.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   164.00000000000000     
+ Time for GETMDF =   164.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.064518404473738        2.1175174146051221        18.042229576574641        5.5696743037874175     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8538274394796037      LUMO=  -3.9981883568235874     
+ EGAP=   1.8556390826560163     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           4
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4205850064413328E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1311928160184852E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9522408197791865E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9428529829172998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6586674600170834E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8270936755555578E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803393166451738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1464709270550060E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6547561242424891E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9237470867069533E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6975529295601994E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8124484311309317E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1622590544367881E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6770542346056239E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3099688839779411E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0290018460912265E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1187193573528660E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4276057006873444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1022495743513474E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0584271249644033E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2331752457759322E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5787858653147921E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0586960165491774E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6446197725450418E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3145074711173876E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0510662877161181E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4066917389602480E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7253777156217609E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3812236093797594E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062603833909918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4463623168612401E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7583719566237619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2078438264294675E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7672654502032259E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4146495117550728E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1324169502113790E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0650859707608333E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2567770703635404E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8092575794255197E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6505196671375870E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7229368454738676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9803867951372354E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3859539366455351E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9100892689749571E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5291399901862235E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2241726876638381E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8003131832058443E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8458306740358807E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2811583712019115E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0285432262597851E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0257448485903069E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2229406254913329E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5802394221230429E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0657101584831139E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6537912816971811E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3240182950013946E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0600070821098484E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4864497651437887E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7943068948750351E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4395832282949641E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3550114625645620E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4866889375706478E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7915214584339765E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2349617712080772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7893846404604119E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4326386743590547E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1470187022410983E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1834984061733849E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3528605426531612E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8870130992261238E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7134274261395603E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7737946101401576E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0216629198775991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4193047565290726E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9430212994109297E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5693091270918558E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2674128413436847E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0237422021219800E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2698292658278660E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6810112997472970E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3967941227028859E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3602788046825935E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5235592221738443E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8469782087370277E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3006041516282494E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8598900197730472E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5025758415276869E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2151724071429726E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8202557197168971E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9338757785762937E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4155347700989296E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1888493501905941E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1985304122249545E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3988367675874542E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7440272276635369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2177815139912127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7906787164179150E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4507284262776921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1702860902573775E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5368157815300947E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    138.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     17.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   168.00000000000000     
+ Time for GETMDF =   168.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.100522140146253        2.1321825101923064        18.030171510908211        5.5688493352269139     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8513680577887568      LUMO=  -3.9959938633429508     
+ EGAP=   1.8553741944458060     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           5
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7201774728291541E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1101899992363107E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2703223110561765E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8406611876397054E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820673766214004E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2684494787374998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5987696272783403E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1484845127147647E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3995327286423560E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2438808122222689E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7082868433423464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5939286842912033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7713223346026439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1547756222095593E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6865596832604801E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3270371827589500E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0484548120470727E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3100026911475666E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6026695836551852E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2560035373794278E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1900168479269695E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3438791184225991E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6708253866525311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1345831122454584E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7068160400368626E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3652617055992522E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0923514510707832E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7417271239509375E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9967871603182630E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6008018973763285E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4837308681433541E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5896934407197989E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8740660038550914E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3011899352720633E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8425558725443381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753615129592390E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1813638782776081E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4596439259575504E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5747898931055602E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0655508127283042E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8570563659922072E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8893663711903059E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1144906786906290E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4940060749933934E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9971474141122769E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5992810054044071E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2806824312150411E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0255576565754154E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2125991118786601E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5766271095668571E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2665688476949413E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2174925773963423E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3774042895728940E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7046664685670407E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1659401827633928E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345285874270644E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3890539385386091E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1123944654300999E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9084097876224178E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1341785812251146E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7133546782495159E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5755170763328579E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6642944234444030E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9345772478706067E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3501904866662926E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8821799674384465E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5073799985998448E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2072183253053481E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6684060757468160E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7432504852481543E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2015370616563814E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9667336909919868E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9779135541095911E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1858737870038567E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5516544432946375E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0436474734708554E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6367773802983265E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.3109224816787446E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0550793572150496E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5238371916318556E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.8865246838356597E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   5.5630722251009956E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4956038891541539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6332048480858248E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9357849484767939E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3728907727615933E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9178991728097117E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5502266137445986E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2529866033617054E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0126122163001128E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1898932080548548E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6204819404447335E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3541615585572799E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3288705953159479E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4996450182234184E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8318458689113868E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2879476091475226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8529622280993863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5036860645523120E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2135847882177586E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7799546239230040E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    140.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   169.00000000000000     
+ Time for GETMDF =   169.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.140689981285114        2.1486346827288996        18.016748565196199        5.5679125467245383     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8486222229616214      LUMO=  -3.9935485430286315     
+ EGAP=   1.8550736799329899     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           6
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8824744042301944E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2205422699403057E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0347495153409998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3804050979397999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6704052233582640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5528729214123747E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8104964446925553E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3083702062053337E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6218192322439222E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1879117334083809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4435385226847544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1704373993467492E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2257732329354916E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5145053464248335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9722314394421403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5544613259810269E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2298518985409679E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7589456344193692E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7613066297832489E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1832648429627213E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9325683758150163E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9387919029465479E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1476198355973040E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5168104502704125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0132917057491539E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6110336032104655E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2894639597860191E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0322719518951473E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2649354362640537E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6180533133675112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2997488038108997E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2443004928394146E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3991981949199612E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7224610774645441E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1805106538153041E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7464795423194346E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3988644689266749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204519061447371E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9746023856918100E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1885434760332600E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7579745926794601E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6121280883326676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6943284498214268E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9591842887199959E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3703405727104609E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986795868869422E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5208792736309817E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2182599928856064E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7585969749403034E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8169423600726873E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2616497320533426E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0158299735869605E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0179004789919759E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2185319298605464E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5782136203744699E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0652970444956509E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6544298153675641E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3253085295872324E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0616666878959791E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5047497933032901E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8130001640298588E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4577991015491989E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3721959386289200E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5025424782730852E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8058901868632802E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2478188199670512E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8007648705520296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4426246863763481E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1557204082635053E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2588381406244480E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4175154907152319E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9424021259246729E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7608805786580888E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8142755620640401E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0557223418270496E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4481550120469819E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9613000112883583E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5714873846661703E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2590750664287498E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0086353974259055E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0820017345217821E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4757532669545981E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2034709874249074E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2045145143276841E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3979707936282466E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7466029450806673E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2199908578102168E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7947532349182893E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4506396084357220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1724066162344116E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4716456899845980E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6552097993953794E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1951554997108360E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0069948187569935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0549785751409217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820413053968878E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6489921367556235E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1408430583846894E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345014313718821E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4017675908917226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1283196599265466E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1737728524776685E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.185008458301187        2.1668798968981102        18.001969159635813        5.5668613809083443     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8455898162715929      LUMO=  -3.9908521874271989     
+ EGAP=   1.8547376288443940     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           7
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8939869375197871E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2348265129210834E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1796093418031735E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5147970583337980E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7891682211974587E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6547652568864599E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8962536690965148E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3796179705063416E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208445622330586E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6678458410861516E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8343887245504433E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4876803315063718E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4826428578638158E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7221163107382651E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1398051344090341E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6895834577823621E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3387249255147893E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0635678166703855E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4670165469535874E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7511254836061241E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3893901860613269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062148503247855E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4430935748730462E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7543953978304003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2043110139424726E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7646021533757050E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4129166143739269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1315096641872913E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0626272639671157E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2592315196740032E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8151080306600988E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6585204960258864E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7321208450347143E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9900377669367373E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3955643566608842E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9193179097154456E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5377729667420681E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2320902724738403E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8718138108466746E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9096061411654262E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3374684855510566E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0778455484845608E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0686062074968277E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   3.2599748522876837E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6120719032185491E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0929473243391783E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6770024369172631E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3437281798367451E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0766917579729807E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6272765376094185E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9128704316412382E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5391814468563894E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4384895758753373E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5565359102207594E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8498496895679182E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2835967117273981E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8298659920645832E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4662975500456810E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1749725414844647E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4153298491050919E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5447881275891859E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0459073303320565E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8448260958622313E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8823777526175718E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1111551113127689E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4931539055472740E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9979142784620763E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6010641701313943E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2830501106009251E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0282243945169967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2401374612572909E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6035266144126581E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2920290372071577E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2410697176364920E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3988811765084392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7239543953783141E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1830670604572333E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7496226689672767E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4022250027778682E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1236944708059582E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0061069712987774E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2183148347448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7859939062154808E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6365800088210563E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7167824373796066E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9788616018322500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3876012278378766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9181212174146367E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5507817252569112E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2534195903413092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0125900118396203E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1905593418696299E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6238126095186090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3547166700695925E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3337555766242986E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5016434196677437E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8309576904916867E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2932766796657233E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8535173396116988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5006884623858241E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2186918141310343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8543395665728895E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    148.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   176.00000000000000     
+ Time for GETMDF =   176.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.233462397626681        2.1869245251667304        17.985842659813542        5.5656930380440146     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8422707287066258      LUMO=  -3.9879045853794040     
+ EGAP=   1.8543661433272218     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           8
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7538191296780914E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1517290873994668E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6908405806839220E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2304625537944460E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6263749074008089E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5637603441257539E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8472664530098104E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3549058906421330E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0098909173874571E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6340257908880105E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8402760762499284E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5126394746275444E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5151206122230327E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7558781598369109E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1716919774483756E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7181815887967744E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3635832091085653E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0847416984405278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6449153380074861E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8991703319420949E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5117550745054089E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4068571882105445E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5255712605319900E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8218063525820014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592974316504311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8093862761414670E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4493493905254340E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1611221494289836E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3031503753948641E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4544862096459497E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9735448156850168E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7870360599944206E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8363351795300815E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0745250134689428E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4640441385059830E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9748127717544861E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5827376165233886E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2685174148874268E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0166880095585640E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1485850400575544E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5309983576788966E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.2345524004238086E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1954831053736541E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3626895801219803E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6952178022732198E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1602462552117174E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7314698430581643E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3878065008299245E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1123597776219185E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9158760596674824E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1463646111880053E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7280773013701491E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5912943003045825E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6801364844407658E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9498199216604348E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3644470159567277E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8952510227876473E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5191709445971924E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2177236996535612E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7610155513905283E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8242570200615091E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2718379378878808E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0274722163123897E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0300225379041876E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2304912078728876E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5896007560533008E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.0758832430800567E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.6640679945112424E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.3339660487332594E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0693577134901489E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5725759824129000E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8720407142564000E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5091398110107548E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4164871759733160E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5405611775729540E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8383806416343305E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2754309547678986E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8242318766681365E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4625256561373590E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1724976545224308E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.3993257621605153E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5357275974852200E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0419669267730569E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8437920341370955E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8842262739535727E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1137759037846990E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4967583556190220E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0020873847670373E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6043610884253212E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2871037569084365E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0328626842692756E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2773787823953171E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6298078138515848E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.3232973584727006E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2906789232688425E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4712233087930144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8074209623696333E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2762902673889585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8338663920758336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4847012508312218E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2009282457370318E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7211128036178707E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.286034863894670        2.2087753139930353        17.968379390330966        5.5644044798292827     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8386648650799913      LUMO=  -3.9847055268491474     
+ EGAP=   1.8539593382308439     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           9
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4741268363969606E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7833792210610948E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6091395307876777E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5502478017422909E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1944090647053613E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2861843014021499E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6664151039131880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2352061928491143E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2928165855843403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0810968413548281E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4537861556847034E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2374217326690555E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3156498551911717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6089489572456159E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0618999523280834E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6351190091468126E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3000861627188165E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0357848881770160E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2648394754913923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6024736231851122E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2791441849331378E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2238761513546663E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3812576439640196E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7077630366800776E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1690391606599135E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7378710955640031E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3926368015892976E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1161197842612935E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9458835474953702E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1707624105243895E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7481717941065824E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6079842581647767E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6940690584241764E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.9614800216570814E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3742156307626772E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9034323741617953E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5260174397457860E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2234478314887554E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8087737709917633E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8640607537039386E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3049493781441868E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0549719454728859E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0528279487972441E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2493749024808949E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6052156476552568E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0887656337897909E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6747035691544454E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3427291478684822E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0765671487611428E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6316979341916067E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9207585440267394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5489854933199467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4491379913580431E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5673096032695639E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8602776147579334E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2933924093138103E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8388705447236475E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4744384824183498E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1822364864855217E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4795171712291904E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6009920579878099E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0947713542702786E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8870483215779359E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.9186864864149129E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1422282553705827E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5196269515248559E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0204080630747967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6201116004310734E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2991292486219663E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0417651186145349E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3536733086475579E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6988481428609248E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3718740566921497E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3078096645388086E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4545744043157356E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7702129479223458E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2215340678144457E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7815393604792007E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4287349081598677E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457435000750138E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1881613428768105E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3694161883963716E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9104499072759609E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7397197278087333E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8003600266733883E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0483171542527998E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.4445334645406547E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9613644042237866E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5735857061827119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2606138355408802E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0109912906841600E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1177287114542196E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5130123516610183E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2193804833677859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1902037395402658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3502089991088724E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6960655929997301E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1571633368466792E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7303936061807690E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3944401189291966E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204370764517080E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9839247152667667E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    141.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   169.00000000000000     
+ Time for GETMDF =   169.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.342707097538767        2.2324393466062808        17.949590649200296        5.5629924336733385     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8347721485502806      LUMO=  -3.9812548071252101     
+ EGAP=   1.8535173414250705     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          10
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0790271097165238E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2950453553326522E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0263012033358034E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5311780064590792E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5289273241348997E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8445121560959343E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3680027722346999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0297237432597139E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8501603059732972E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0487062280212278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7015116120574518E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6801381741513595E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8967545554481333E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2901172432643335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8166812873565696E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4448988313797706E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1515122609795370E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1910613253309847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3446190348880336E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8743116249759808E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7014871378037171E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7647217734804173E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0157535469310659E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4164801556869620E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9367080037246964E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5524417000145618E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2445695376950283E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9784385645396156E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0008421114996509E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4155091148432319E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1445022837270926E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1254214346864160E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3082853181376493E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6530475754071858E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1276143631343558E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7062606623152732E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3683637811734428E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0973896467092459E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8008131537975487E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0580884470317073E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6604836196072483E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5396460923718962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6407628445367379E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9198776840821949E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3417406613823744E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8780833088705151E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5062351921280026E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2080159805805124E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6884543721031946E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7703106171611580E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2319541749289442E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9981837335622004E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0086894470547918E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2151020734616509E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5786308865960450E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0681693246871191E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6587663465017499E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3304146673220885E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0670657024647312E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5584925813009249E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8644465667233590E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5057627346144500E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4160273215965162E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.5419966959437943E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8409810060026075E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2787107756272462E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8277455104964702E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4660377356534582E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1759120344123630E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4320840027251052E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5655082198977652E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0685279024141892E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8677128994256691E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9045300326279175E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1319435933596651E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5122792735032817E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0152213231483529E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6165735416961979E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2967182883016903E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0401945971239002E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.3442364129382440E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6942229537403364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3695492496785846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3070436106518173E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4548586214100396E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7725599593964034E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2229773577464584E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7834622667578515E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4321210883849744E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1479706074624119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2130747475493990E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3865358274360915E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9310334421525113E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7544190806547704E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8211656061548638E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0635494141506570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4609203563841220E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9693136010801027E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5742962489184720E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2618794897889529E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0149658891123181E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1135098639606440E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    140.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     15.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   167.00000000000000     
+ Time for GETMDF =   167.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.403458447068978        2.2579240023078606        17.929488723261116        5.5614533974188864     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8305925254899469      LUMO=  -3.9775522313753617     
+ EGAP=   1.8530402941145852     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          11
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0244023134472524E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2650637906618272E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769206863119347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592941704819847E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6856318884768129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2753381066807901E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7646914333582302E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5507362349624962E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8860079308153956E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6180372826865046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6417651271625218E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8833781997184005E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2900105638723467E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8231017981817921E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4540518993211293E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1613320634484836E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2852876740101564E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4299417841539039E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9489658529088274E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7653933324065534E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8186337832035733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0607786924985447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4538175665833606E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9675134181884602E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5777643225023397E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2653289147568358E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0148281065269771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1395883915202916E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5287218486975718E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2367978187195519E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2006112885850655E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3695048713422437E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7028690137154143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1681436230824858E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7392193853993376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3951577650939129E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1191658311204833E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9777479739261423E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2018151420216725E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7772075101603093E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6344188731062275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7176955824946845E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9823155101027510E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3924039793676855E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9191838118715054E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5395712726906652E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2350490985468809E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9076297610523056E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9479762105094665E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3759446389255459E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1148591140304234E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1032151454345467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2916683601058594E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6406378861310031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1183764520316117E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6994126772473805E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3633150164338304E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0936910488368312E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7739373544337695E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0387513595449036E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6467579501173759E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5300476703147297E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6341991638266791E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9155160508054223E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3389801206974425E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8764410025795542E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5053793767094703E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2077097100160472E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6889896106233664E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7730555325672412E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2360228092472880E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0030468656814264E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0138137258338702E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2201397104358875E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5834689942882960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0727619620686255E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6629786436794802E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3341328042315581E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0703415931345717E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5884632738952860E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8896666149953489E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5281335065160420E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4345194183392778E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5586644742124918E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8553825970334401E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2919000031151882E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8375745369780816E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4743539722417154E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1830314505800743E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4872998346318127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6194606180024493E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0997873418955351E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8987480738560407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9390712913700554E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1552538359846949E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5321966745650570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0317081350640365E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6344703368531555E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3049561431444090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0540457395791236E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3888451740676828E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    140.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   169.00000000000000     
+ Time for GETMDF =   169.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.468266296797687        2.2852369122191525        17.908086904279639        5.5597836445870916     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8261259707631750      LUMO=  -3.9735976195725402     
+ EGAP=   1.8525283511906347     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          12
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6101827632020189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6170403096543726E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9294762716841607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4443472120317935E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0956219536546463E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4050124189150033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   6.5084142790139410E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0783267753939931E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9867833076612236E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1450831826895786E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4905653945972439E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9781355887582563E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5747692383882850E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2558932485173813E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0029647244591544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0647831566693640E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4838450617887844E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2099907784430854E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1847101543091014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3601804137806113E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6975037056731210E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1651540053957419E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7376470597740834E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3944225413231592E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1189166343905654E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9779953065249885E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2035259039981980E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7796197980852781E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6370842816667590E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7203569671628856E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9848316394076591E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3947043810146340E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9212403725710203E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413804790309626E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2366215340620101E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9211688420197675E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9595436219825899E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3857645771214777E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1231505038273895E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1101798342602081E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2974943131591772E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6454938906184111E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1224083890380996E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7027486776122203E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3660655717728787E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0959528906617777E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7924818981122144E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0539169394479018E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6591147767903749E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5401024051372474E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6423530413998151E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9221163488912794E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3442929375505628E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8807259305475554E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5088216009928601E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2104569790949427E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.7109016383711833E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7905584205950618E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2499512232250254E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0139905560797615E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0224330533078501E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2269442673538151E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5887803012381028E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0768127217962729E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6660790524980484E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3365881734728191E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0722482901570629E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6017704070684431E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9005845482195127E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5357052275439855E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4408721144861829E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5624836414172023E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8579028032993392E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2926616161100810E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8391443923349016E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4752910004744990E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1835310509411556E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4943608530684287E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6166850604408864E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1095573045122364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9008797020633210E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9313441391186643E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1535662969872646E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5296875705294042E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0305312986579338E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6286305637436271E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3055334591172141E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0467182676165976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4010576273385595E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7339467335614245E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4078963529491375E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3391956694449618E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4812153160146408E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7964297544258443E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2446489111871415E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8003376567321538E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4395151737289780E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1635137298071641E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2792440398170584E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    136.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   165.00000000000000     
+ Time for GETMDF =   165.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.537105990300592        2.3143859114247722        17.885399505578739        5.5579792301810338     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8213724934158764      LUMO=  -3.9693908117964840     
+ EGAP=   1.8519816816193924     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          13
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9380658018798336E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4534066900638880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8950121011903640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9096509381832938E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2804414621876425E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7389532735038244E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0758550223405372E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3040060246735123E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1047781157944598E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2782047521685556E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6977485263702796E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2825306380626067E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8023583692041782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5655294825338615E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8862389608949073E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6095717437077965E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6286115361106042E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8681836639510294E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2744528179519108E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8081864376240375E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4403307733834581E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1490596796726038E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2357541103815777E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4216409906568970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9606237803322415E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7852920053159664E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8405667499574747E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0816682270451423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4723218479127951E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9832208271175489E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5907342174603656E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2758351815023161E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0232202893867282E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2059059924866062E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5806754556696490E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2771999747847076E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2318239334981911E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3934677778901801E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7211518482950225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1820019324714224E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7496491766522126E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4078980692389109E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1386345288855182E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2085606251401941E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4472972455552622E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0229562781621837E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8711184641447858E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9396614304187949E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1864218930088839E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5772973200055560E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0847042980776109E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6863402785283199E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3641694440735819E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1036083491511306E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9286668059074259E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2241074233758695E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8453214490938876E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7299937300238071E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8277154779109424E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0977604925652713E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5071801301734808E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0293324798359436E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6426674465108704E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3297685175217566E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0765468516638066E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7160656470075537E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0572947485914028E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7145554954729505E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6277526255522616E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7477632108817716E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0354441182822711E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4586344071764188E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9915613602705662E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6133350211333664E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3070178273011379E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0590306409596906E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5802920324340448E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9527716917150428E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6343485432819307E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.5655257352450462E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
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+ SCF error (MAXDQ) =   3.7013170306465781E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0000446571420980E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4318880242901741E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.9716339672015692E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5980661238756966E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2960299500264227E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0509260128799269E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5209617139980764E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8968164512739349E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6017412930486898E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5383696800627149E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6861624863604447E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9920510513647969E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4277246879478298E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9714230248268905E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6037171590710386E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2961853812498703E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0582645870726992E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4909856923331972E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    139.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   167.00000000000000     
+ Time for GETMDF =   167.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.609950749620715        2.3453789870091533        17.861441879155276        5.5560359970604951     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8163321427609969      LUMO=  -3.9649316739067570     
+ EGAP=   1.8514004688542398     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          14
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7526362801672040E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9767182338175129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6687462576698859E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2567261495776147E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3917972545074431E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6116279022796505E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3498059585010971E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4636238048368906E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5576726717113640E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986151009092733E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4170302955052172E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0634610614324025E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0258254788634353E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0909234998240969E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6481028350586762E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5662889261600661E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7506282271883009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1322022606296009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6607195903683980E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2993120048987450E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208198917394107E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0513341306209796E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3728366497262101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0606776766937145E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0305495709880290E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2186531707667498E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5764414138818026E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0667717044453582E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6610758182267205E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3372679333878423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0781902061163251E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7045154828491178E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0355537340471841E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6924076119457823E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6098213335454830E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7577613265504795E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0750689650194118E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5150615712288271E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0561040414701637E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6802492475154196E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3726492542609492E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1210475336920211E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1534617885358216E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4723847443003422E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0990056782728175E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9773261401320212E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0614447693876343E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3137564470209213E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7034818605997657E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2054409742899850E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7990450018601223E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4674644388534830E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1969506941156283E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7627189665772107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9626032434276794E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4942892175068323E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2966561137068879E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3198373766983877E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5231518813461093E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8733909696043725E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3480003497056146E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9201074064056911E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5701566713488546E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2839536100983651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0498962810245871E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5849749531519137E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0196037871284034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7396509767215775E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6929737873568911E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8370795429898408E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1371161224313937E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5648583257265045E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0969659342284785E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7144197173024622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4015466565098222E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457768067657526E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3664520584013644E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6573414276026597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2599925243489452E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1164517067547877E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1825987118215835E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4188873954121846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7944424552117653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2846058378434009E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8671508783540958E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5259016272750614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2473688748571021E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0197065414274675E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3317797106019498E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8121064344950355E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5707660706616480E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5488057764941914E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7182479317721118E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0366820169547282E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4843460622037128E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0297097336197112E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6564527527407336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3533618670180658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1097789354153065E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0327745283502736E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    139.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   168.00000000000000     
+ Time for GETMDF =   168.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.686771590638671        2.3782242186242653        17.836230433088293        5.5539495829127059     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8110050148531647      LUMO=  -3.9602201035765905     
+ EGAP=   1.8507849112765742     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          15
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2734690781073255E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8820079613111105E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9075432715786071E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0786100816153628E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9494916898641357E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2487815414905512E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1103345149391437E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3525762971062818E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5970220595671343E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6807133716222342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0460855021220414E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5702035178832841E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2113700147453610E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3927950384320447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3181389851240120E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7275795451561251E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5016695222166447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5519751366952512E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8126782173898413E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2345257697398146E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7804558731238096E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4224235972193355E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1390883491668724E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1412140434954381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3496151227203654E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9189536018022793E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7737456844165749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8550561003436457E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1166677958438527E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5221893267257656E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0428583229481490E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6558640651975765E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3430595088292918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899673289488376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8500858852480491E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1890173725108752E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8419187798364192E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7488070531453985E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8613437580714560E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1405207312484862E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5548216153747916E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0787563026480882E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6916892786600357E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3769017670473005E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1208388805972191E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1250432210365773E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4297244245791205E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0499483978126989E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9268334523233648E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0125251121736483E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2681222728037085E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6619940363126204E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1684130824262127E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7664479434742475E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4390706293276878E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1724234139087741E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5522748599918827E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7830231148823259E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3417215923067261E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1675469459055989E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2109262743394993E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4315131847151292E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7964727200568973E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2790347387058318E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8573966809043441E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5138225117894422E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2338325916516624E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0056740995523228E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   8.1971851528805928E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.6817740229652145E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   5.4466198218250383E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4400227938723447E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6194591768179407E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9506808107981897E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4054824798724894E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9611112733741720E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5989376489500273E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3036161039536864E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0628775637400167E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6663010101517557E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0660921558385326E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7623461557909650E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6981307733062749E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8315572936653552E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1244784537420855E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5479618415147343E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0775492437508092E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6945223002551302E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3818834965206861E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1271539257506902E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1882057517977955E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4977801745035322E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1121108174688743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9840132021472527E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0749625895841746E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3170133306725802E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7113866707395573E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2044588376957108E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7975620991705910E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4660495040175192E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1954881529163686E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7144514654701197E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.767537235066232        2.4129297210731311        17.809782649035924        5.5517154278530780     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8053912593467443      LUMO=  -3.9552560366809097     
+ EGAP=   1.8501352226658345     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          16
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5333805648860777E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6241752464352182E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0970372584363552E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9066106711702631E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5372342830056738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6739946099912917E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1241995219881673E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6965694793873496E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3764649065235481E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8324642069631487E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7856423413274989E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1130768888599771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6427182030409604E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2827536661175198E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0058505624899183E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9178061904716657E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2549778739096062E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9575222736408797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9408762926407270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1411324045160782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5097326694534239E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0095850516876901E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6122079693148272E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2956208536585301E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0427780202104664E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4039988783590758E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7809611663527392E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4770419258831637E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4278781693440905E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5825447012305389E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9006226878180996E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3499412888927651E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9048293363743696E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5447552905722972E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2532647389873475E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0171468379782667E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2577788740323399E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7060248387651455E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4472228894208996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4256888431792873E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5964308531255540E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9230647446976121E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3761459622129166E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9318300747972472E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5707965195232987E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2773827962053730E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0388862936583365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4500054287062198E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8736079161801911E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5917604657729214E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5493140476970950E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7014766696152890E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0118531890721556E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4508753804219907E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9945060159010097E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6232128752236008E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3211157168235843E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0753001600249945E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7527045611324183E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1248862365536070E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8001065061930035E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7218765564238652E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8442887762002442E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1299586256139378E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5484787613549997E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0751226292858860E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6897659937953335E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3760379502514297E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1206039429723091E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1263308021893863E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4329153942898074E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0539151469640728E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9310311389660910E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0165692993809898E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2719005282899616E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6653435014623028E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1713597586625610E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7689738562864932E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4412404603092455E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1742762318078803E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5671137678721152E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7952977406425816E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3529514982008095E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1764370567752849E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2176484527089997E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4384162184153411E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8014479624971500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2832735702138507E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8615331498494925E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5171863765317539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2363332579923281E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0078049506034858E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2134299361769081E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6924243924404436E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4606319466188324E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4467762805311395E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6266545322405364E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9558577807620168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4146240562572530E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9767520953450912E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6070478281449141E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3108403251749223E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0668133043623129E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7041485130612273E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    144.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.852214018356442        2.4495035839482422        17.782117099998853        5.5493287827011564     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7994910867822735      LUMO=  -3.9500394540839707     
+ EGAP=   1.8494516326983028     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          17
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6526505443531292E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0472521076578811E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7115334838678820E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3594199407641643E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8761631258169551E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9312222529166423E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3217631317439249E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292470317145714E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5753580630834030E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765519258446965E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5330535267874552E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6558701705470256E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0246349438535205E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5617370546117115E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.2163993233871295E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5483987999855913E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5416252574678211E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9853803468845612E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.7679777638309773E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8090184197869803E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0495174303757366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4454469682355651E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9634414512248455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5778869386640082E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2689087828254841E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0209514381021023E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2175570241815876E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6160797973502383E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3493642238056083E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3290042103238946E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5054153431079982E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8400399887384964E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3020502081250171E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8667489288803907E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5143155626118343E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2288180049058184E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9743187609302453E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0982160055587116E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5764833434567294E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3417773437924865E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3396671167705847E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5261251885021494E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8655165618118872E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3289819395255762E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8931380740827564E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5390299101802896E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2512862490599019E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0174377584881711E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2736648088221898E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7285951144135936E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4724955900198324E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4512193597689986E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6207925435682853E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9454944150408835E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3963019013528708E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9496319003664553E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5863192981413476E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2907880209134248E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0503761416202906E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5478956135531803E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9566300497925226E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6619061661322689E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6084004390323230E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7511227457542873E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0534839101648004E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4857230718211554E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0236395892325731E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6475396602544379E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3414056532212726E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0922125426304774E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.8936136233286334E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.2422268182492644E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8977367434209782E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8031245647450760E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9117298289426117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1860070137668117E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5950697146726043E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1137747108213034E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7218615422365247E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4027012884554324E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1427092605487132E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3096752529220339E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5851880332322708E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1809668494561265E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0356940839435538E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1031178454886685E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3440028524012178E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7256086276850056E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2205570715527756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8097634502112214E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4756418309502806E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2023715356690445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7961638800825313E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9865003499435261E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5124572401487058E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3137494404609242E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3223202794706594E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5279557053513599E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8745894553594553E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3435697826812429E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9083623570281816E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5561996136170819E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803091919977305E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0386136395368339E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4277029799295633E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    144.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.940765794365934        2.4879538048801799        17.753253468006957        5.5467847179593992     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7933047762763641      LUMO=  -3.9445703887990522     
+ EGAP=   1.8487343874773119     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          18
+ KON = 0 ...
+ Time get H   13.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6220076416131990E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0359992809599206E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7017460645424354E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4002593676741864E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9384517457204939E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9991506103538281E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3872231323923678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8216879489854136E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0922085952918046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2170845908428021E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9027646915790193E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9628567317208088E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2776357820575299E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7691329286928514E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3857547699180905E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0927433725149704E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6622368644428960E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8946130323821464E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5048755110975733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4057483945314502E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5324425015303973E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8360912648794923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2793299610857076E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8332596424031067E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753191383887199E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1877628629530790E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5655047829268369E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7052232005936361E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2077713143260382E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0019601733897190E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0307404058914642E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2483245204772970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6179222623046172E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1099478701991359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7005946730819232E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3706974975047359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1048226791210425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9053862950549956E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1783004695902264E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7908037509601940E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7046542162032523E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8228174725762898E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1067077121971209E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5250674595689304E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0525646216018600E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6686607828830802E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3566986101221090E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1031633806446450E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9708806605415248E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2956984564775951E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9338076674464446E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8265103136380105E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9261309203730832E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1939427214133786E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5984774554288492E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1141694173110182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7202394952953171E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3997966341605661E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1391168452945521E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2703859033704816E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5449000380700681E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1409314300320261E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9985130479157647E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0688591385062978E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3122905529481272E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6965569777104292E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1953990847478622E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7874924873595432E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4554435434632751E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1851494230441517E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6510677227712449E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8595963071137476E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4010063915986848E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2133475314519728E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2463033089745750E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   3.4588032438165328E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8174818034187865E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   2.2953128286928859E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8698798065486244E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5233969641315070E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2412049166243833E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0113676562895080E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2405526846685007E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.7158167915692957E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4722226749959191E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4610648508580653E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6349367960042400E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9624747099887827E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4141355581264179E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9682588892067088E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6041945549716274E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3078871319294194E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0667133842900967E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6958218403765386E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0858874323675991E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7848170698093782E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7059023344786510E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8409275759931916E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1292746172084662E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5588420271560608E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0818902157770935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6979750938617144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3901102491331585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1295409052536343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292840037089263E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    144.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     17.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   174.00000000000000     
+ Time for GETMDF =   174.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.033153837121802        2.5282882188005411        17.723212561532240        5.5440781335168730     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7868326836069377      LUMO=  -3.9388489335163421     
+ EGAP=   1.8479837500905956     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          19
+ KON = 0 ...
+ Time get H   14.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4452306164462136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.3028051595749339E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0722843244838121E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0277989734323061E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7200052979032829E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8726573259049140E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3153445381703932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4249150174108287E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8833316176908355E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1162013369743242E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8625610177267511E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9555541567827248E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2871237282817702E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7862342465302383E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4053833079064049E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1122028101140380E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8419374772330528E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0539715707029771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6426691488198344E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5229304526994696E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6309725763628009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9182845435071769E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3475100939363003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8895866805257455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5217163635616870E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2258977509338465E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8784377395855216E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9617032071599425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4177890204408783E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1738105864007622E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1712819325301354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3632105156389258E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7118024037431354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1866400485848203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7632298399128388E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4218409196686821E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1465745997085719E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2461755052397621E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4564156826717465E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0132069679141864E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8494259252684913E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9109552818494819E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1541618183972275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5438647921482982E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0516977228268729E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6547878534112215E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3392848963178494E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0891866719653365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8587085556035561E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2056839495182601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8615852061016938E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7685756010551472E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8796691081977031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1566910307923024E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5686212490327875E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0902470865280520E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7010787889404355E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3844571045140697E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1268392552388207E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1721759076790477E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4663762950066825E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0781883970406625E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9484035757885181E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0288561375945164E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2803735283692959E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6711083345176689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1751325185448422E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7713506217376107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4426124739230772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1749403672212111E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5700058988512637E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7953066224267786E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3500205094157991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1729842631687006E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2143255551962966E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4336200549489604E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7976876371127446E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2795987320023414E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8575452287450389E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5137302522560958E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2335665822149622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0053990973091231E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1944118157650792E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6800565079461194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4443782815383202E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4377279628804445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6178282591947664E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9505620169345548E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4045987423448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9610646440071378E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5984213952435766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3039125335012614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0624945367965211E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6690654654830723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0711214661400845E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7618354531996374E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7054582452688010E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8368197508020785E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1332714200971168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5520696667058473E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0842216841288064E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6948664693927640E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3872236692691331E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1330936189324348E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2359453418566773E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    142.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     17.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.129336740080504        2.5705144232148416        17.692016332465844        5.5412037691306244     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7800752497006238      LUMO=  -3.9328752484988860     
+ EGAP=   1.8472000012017378     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          20
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1387614565108395E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3988203278099185E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8812195788485724E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2763204154802050E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2408954968884398E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5633437176996168E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1126974720780947E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0749151223957760E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9673200422705186E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4824535678578137E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4153236394840469E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6337566802991930E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0513186982418219E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6105593461035461E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2725935514845688E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0105835647000738E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0562923287619270E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4415141086238137E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1620616199121727E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1438321286557667E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3307434443852202E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6797854630888907E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1576067794404352E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7381118831982789E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4007352641343118E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1291776556676680E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1046423134066856E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3423170234843127E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9218143697581382E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765524289200556E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8530333297259745E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1082255298464645E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5074883713838148E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0229194128695838E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6320338933617506E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3167071912789652E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0623258830388949E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5710559005747200E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9154220816436407E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5797001974333682E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5020565808684410E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6326137564657301E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9311359250883129E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3651651925860051E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9085174307598152E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5400693231804041E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2427800322178939E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0029018282509128E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0934395185749963E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.5315854724801170E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2712704423640844E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2542541489609675E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4601156273517120E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8159811926720124E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2919243503061182E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8655272326917327E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5185640189763205E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2362139090171809E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0064296618317314E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1941093910131713E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6718813807042920E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4327867760051163E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4240952012941648E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6029206285093096E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9343439900131330E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3899804357796484E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5857674062758065E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2918230929415131E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0524278115653374E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5744289446409994E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9862970963896487E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6925808511465448E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6387971242012327E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7802383445750820E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0807989492842580E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5108781720462048E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0465473760111763E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6681378500749133E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3598089321220641E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1085510287500711E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0375817940469005E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3680062051550976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0075056040886921E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8983594957974219E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9939607177075231E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2569946739613442E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6561863819551945E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1664114946418067E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7664980589415791E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4414691662523182E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1755041384731157E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5889962636874770E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8207440523669902E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3860028376439004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2050586063501214E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2466030691912238E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4657832159723512E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8368418725222000E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3094859358252506E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8796075806903900E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413226250871048E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2572165530855273E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0201839373280563E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2966966630237948E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    145.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     16.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   173.00000000000000     
+ Time for GETMDF =   173.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.229270313268373        2.6146396994579257        17.659687892461083        5.5381562157147517     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7730330095148288      LUMO=  -3.9266495698409383     
+ EGAP=   1.8463834396738905     
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.2 b/examples/QM/LATTE/log.8Sep22.aimd.latte.2
new file mode 100644
index 0000000000..443e6f3617
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.2
@@ -0,0 +1,12604 @@
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           1
+ KON = 0 ...
+ Time get H   12.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1179006122534787E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2447467007814534E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0816438347235344E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3541892482555884E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9509785697172717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0217877225321459E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1283384995294270E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8857903898993342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0564428112801458E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4925999542780843E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1018006857121954E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2562356612081444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2673819033465250E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8097138121816485E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7242763888167829E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9047346227661919E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2786206882452475E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7955823320647823E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4199482018417697E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1259699044030569E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9473541806661672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1213525421054413E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6749876171657831E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5266252177711408E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6132141087996672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8856776106422899E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3055792151005505E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8426685193251302E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4730467321477647E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1777771564691619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4182061727288158E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5321245240900225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0242121402431792E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.8184609591217509E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8542122204887619E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0830280817184530E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4662119013640904E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9728393274576206E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5781907292122810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2625025691548331E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0099708624977666E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0795737655847688E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4635387486688956E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1707575776660519E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1365630032430545E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3092266038536877E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6473669700877167E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1178875764249483E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6943083824827454E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3554480871036390E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0843613340583147E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6749301075883523E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9399905822109531E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5520219532922965E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4416550437631486E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5533602726900426E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8427258325081084E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2876731620158353E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8449095584571751E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4879797394229399E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2002083771278649E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6816576977687419E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8105422129937097E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3016569740170780E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.0846737931209418E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1030223663085508E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3112024233616921E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6724211732442882E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1570967234652016E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7412216113399381E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4056844577226002E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1348233464048008E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1638918675585046E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3998918104223321E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9749205583159437E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8257398077566904E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8987146844249310E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1509794773398880E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5465074493524753E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0575208203865714E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6626144905274032E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3443024471371245E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0871969990944308E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7865270614884139E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.1010974878049637E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7389648588923592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6419534882602420E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7562175592142921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0372371284670407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4591439995447217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9827472996780671E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6064927166326015E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3059553438665716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0523804050421859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5276230521458274E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1092.0000000000000     
+ Doing XBO ...
+ RESIDUE=   3.8005815116873233E-004
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1119.0000000000000     
+ Time for GETMDF =   1119.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.005048920306102        2.0935268126760067        18.062222038862252        5.5709977791022096     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8578873450050475      LUMO=  -4.0018256631440954     
+ EGAP=   1.8560616818609521     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           2
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2354266265797200E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3405462810540687E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1593385865170678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4169822202652060E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4572542919246771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4292955084366277E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4559609230998554E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1489679231122558E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2677255553027464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6621470221589441E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2378126028145253E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3470694668473797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1420826205814691E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5110026863980366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2864668555742114E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3553730673041571E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6398126919069398E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0850622499013483E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6519403979620151E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3118814429891046E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0437127472950891E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3151132903580560E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6315202884581481E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.2930499754300087E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2272985543156949E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3776910515204150E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6997799731365291E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1584966094501112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.7260801552509974E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3804986547238940E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1042323504462104E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8332865599838328E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0666313689571325E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6535855996742157E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5232618228752131E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6190273378089444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8956188358186807E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3168514662330608E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8537901946835689E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4832944450482444E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1868548233096021E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4966544628150018E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5988152437034273E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0802738843790394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8652144757355131E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8929816037480691E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1150418688952186E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4925664199315634E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9944845552899437E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5959376709062667E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2770324131494704E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0218557111585369E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1766842185970745E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5428460427341406E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2354922619457511E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1893655211566738E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3522802311836131E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6824724663754296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1464927613124019E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7176182698364073E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3744312354901922E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0998120192340366E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.8007934273548472E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0424044373851302E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6354143573855708E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5094483702712296E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6085534560470478E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9045665872473592E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3448964991956700E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8932266865334668E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5286127919011960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2342682431665253E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.9666053188229853E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0485174080990873E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4998117998982252E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2506776704319691E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2399528332737191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4244385105353103E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7668534130498301E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2354118556222602E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8055001937966608E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4592549391068133E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1793566123685650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5305985325921938E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7040596124788863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2210236961846022E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0289772346445716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0616399132886727E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2857050413781508E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6596502777920250E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1501689317915407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7308376953906190E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4063195052926858E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1362022434013852E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1693319603791679E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1107.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1133.0000000000000     
+ Time for GETMDF =   1133.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.032690592773982        2.1046338692736910        18.052915274706507        5.5703897640696782     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8560004927566895      LUMO=  -4.0001322257540428     
+ EGAP=   1.8558682670026467     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           3
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0101272192330146E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4685324517925746E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1985585638035783E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7679393803179408E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.8567781548657347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2690948087989984E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.8443040460295386E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2842267395946116E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5490749567389521E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3502136362728585E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5055701399567809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8990421547360192E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4556326212944448E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1261646950599946E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7784275739632989E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8838942954618787E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4237691996306125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2891040054504614E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4014882348776254E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7034791358904187E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1523147536228748E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7157125040467847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3690087716344834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0931733372077090E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7340393566393004E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9811245755335705E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5818071258428859E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4640536902562644E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5707823269337524E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8566515408723347E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2855798200716038E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8288146368394820E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4634194396290212E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1710825831290350E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3717587446029427E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5000822641335674E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0023270953557528E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8037459721150810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8445515437857125E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0769152137288813E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4625709715841992E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9709009069224237E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5774047579242279E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2624773826352964E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0104292225143752E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0870456109494171E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4725489190564645E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1803889400403591E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1462057343011338E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3184917258566315E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6560239119177709E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1258119042855128E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7014486264343986E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3618042693508414E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0899625424443116E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7238873902606429E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9824901416382090E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5887185990144417E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4731631732020105E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5803104925236084E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8656710338026414E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2936939014783775E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8358783382410593E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4694474526066870E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1761660534403973E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4142293960430834E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5352324380162372E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0314442329456597E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8277581932154590E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8642200550498274E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0930435990228489E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4971325007783207E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0164547809287114E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6283152604046336E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3149870081718973E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0620626600399419E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5778273373193770E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9287575676924007E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5972448897989580E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.5214831878581663E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6522784796488850E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9510616172956361E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3838375717843974E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9266033213227729E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5569878719645658E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2580825270447349E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0168310637936884E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2183149174852588E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6394667541658237E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.3695936585995696E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.3461900745001003E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5116354268893701E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8351765379852623E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2929436127583358E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8532952950067738E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5030199307375369E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2111422975635833E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7744035087998782E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1205.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1231.0000000000000     
+ Time for GETMDF =   1231.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.064518404473738        2.1175174146051221        18.042229576574641        5.5696743037874175     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8538274394796037      LUMO=  -3.9981883568235874     
+ EGAP=   1.8556390826560163     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           4
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4205850064413328E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1311928160184852E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9522408197791865E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9428529829172998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6586674600170834E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8270936755555578E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2803393166451738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1464709270550060E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6547561242424891E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9237470867069533E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6975529295601994E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8124484311309317E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1622590544367881E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6770542346056239E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3099688839779411E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0290018460912265E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1187193573528660E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4276057006873444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.1022495743513474E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0584271249644033E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2331752457759322E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5787858653147921E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0586960165491774E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6446197725450418E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3145074711173876E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0510662877161181E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4066917389602480E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7253777156217609E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   5.3812236093797594E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3062603833909918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4463623168612401E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7583719566237619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2078438264294675E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7672654502032259E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4146495117550728E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1324169502113790E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.0650859707608333E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2567770703635404E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8092575794255197E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6505196671375870E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7229368454738676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9803867951372354E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3859539366455351E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9100892689749571E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5291399901862235E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2241726876638381E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8003131832058443E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8458306740358807E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2811583712019115E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0285432262597851E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0257448485903069E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2229406254913329E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5802394221230429E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0657101584831139E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6537912816971811E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3240182950013946E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0600070821098484E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4864497651437887E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7943068948750351E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4395832282949641E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3550114625645620E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4866889375706478E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7915214584339765E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2349617712080772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7893846404604119E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4326386743590547E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1470187022410983E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1834984061733849E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   7.3528605426531612E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8870130992261238E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   4.7134274261395603E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7737946101401576E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0216629198775991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4193047565290726E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9430212994109297E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5693091270918558E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2674128413436847E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0237422021219800E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2698292658278660E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6810112997472970E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3967941227028859E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3602788046825935E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5235592221738443E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8469782087370277E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3006041516282494E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8598900197730472E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5025758415276869E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2151724071429726E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8202557197168971E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9338757785762937E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4155347700989296E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1888493501905941E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1985304122249545E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3988367675874542E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7440272276635369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2177815139912127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7906787164179150E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.4507284262776921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1702860902573775E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.5368157815300947E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1224.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1249.0000000000000     
+ Time for GETMDF =   1249.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.100522140146253        2.1321825101923064        18.030171510908211        5.5688493352269139     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8513680577887568      LUMO=  -3.9959938633429508     
+ EGAP=   1.8553741944458060     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           5
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7201774728291541E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1101899992363107E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2703223110561765E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8406611876397054E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2820673766214004E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2684494787374998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5987696272783403E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1484845127147647E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3995327286423560E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2438808122222689E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7082868433423464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5939286842912033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7713223346026439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1547756222095593E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6865596832604801E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3270371827589500E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0484548120470727E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3100026911475666E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6026695836551852E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2560035373794278E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1900168479269695E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3438791184225991E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6708253866525311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1345831122454584E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7068160400368626E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3652617055992522E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0923514510707832E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7417271239509375E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9967871603182630E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6008018973763285E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4837308681433541E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5896934407197989E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8740660038550914E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3011899352720633E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8425558725443381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4753615129592390E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1813638782776081E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4596439259575504E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5747898931055602E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0655508127283042E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8570563659922072E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8893663711903059E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1144906786906290E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4940060749933934E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9971474141122769E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5992810054044071E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2806824312150411E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0255576565754154E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2125991118786601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5766271095668571E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2665688476949413E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2174925773963423E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3774042895728940E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7046664685670407E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1659401827633928E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7345285874270644E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3890539385386091E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1123944654300999E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9084097876224178E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1341785812251146E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7133546782495159E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5755170763328579E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6642944234444030E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9345772478706067E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3501904866662926E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8821799674384465E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5073799985998448E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2072183253053481E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6684060757468160E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7432504852481543E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2015370616563814E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9667336909919868E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   6.0000000000000000     
+ SCF error (MAXDQ) =   3.9779135541095911E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1858737870038567E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5516544432946375E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0436474734708554E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6367773802983265E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3109224816787446E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0550793572150496E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5238371916318556E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8865246838356597E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5630722251009956E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4956038891541539E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6332048480858248E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9357849484767939E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3728907727615933E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9178991728097117E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5502266137445986E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2529866033617054E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0126122163001128E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1898932080548548E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6204819404447335E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3541615585572799E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3288705953159479E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4996450182234184E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8318458689113868E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2879476091475226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8529622280993863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5036860645523120E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2135847882177586E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7799546239230040E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1157.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     10.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1183.0000000000000     
+ Time for GETMDF =   1183.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.140689981285114        2.1486346827288996        18.016748565196199        5.5679125467245383     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8486222229616214      LUMO=  -3.9935485430286315     
+ EGAP=   1.8550736799329899     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           6
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8824744042301944E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2205422699403057E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0347495153409998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3804050979397999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6704052233582640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5528729214123747E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8104964446925553E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3083702062053337E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6218192322439222E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1879117334083809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4435385226847544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1704373993467492E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2257732329354916E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5145053464248335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9722314394421403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5544613259810269E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2298518985409679E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7589456344193692E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7613066297832489E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.1832648429627213E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9325683758150163E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9387919029465479E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1476198355973040E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5168104502704125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0132917057491539E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6110336032104655E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2894639597860191E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0322719518951473E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2649354362640537E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6180533133675112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2997488038108997E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2443004928394146E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3991981949199612E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7224610774645441E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1805106538153041E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7464795423194346E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3988644689266749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1204519061447371E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9746023856918100E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1885434760332600E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7579745926794601E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6121280883326676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6943284498214268E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9591842887199959E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3703405727104609E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8986795868869422E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5208792736309817E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2182599928856064E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7585969749403034E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8169423600726873E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.2616497320533426E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0158299735869605E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0179004789919759E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2185319298605464E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5782136203744699E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0652970444956509E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6544298153675641E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3253085295872324E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0616666878959791E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5047497933032901E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8130001640298588E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4577991015491989E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3721959386289200E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5025424782730852E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8058901868632802E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2478188199670512E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.8007648705520296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4426246863763481E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1557204082635053E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2588381406244480E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4175154907152319E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9424021259246729E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7608805786580888E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8142755620640401E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0557223418270496E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4481550120469819E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9613000112883583E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5714873846661703E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2590750664287498E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0086353974259055E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0820017345217821E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4757532669545981E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2034709874249074E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2045145143276841E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3979707936282466E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7466029450806673E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2199908578102168E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7947532349182893E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4506396084357220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1724066162344116E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4716456899845980E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6552097993953794E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1951554997108360E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0069948187569935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0549785751409217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2820413053968878E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6489921367556235E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1408430583846894E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7345014313718821E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4017675908917226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1283196599265466E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1737728524776685E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1251.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1277.0000000000000     
+ Time for GETMDF =   1277.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.185008458301187        2.1668798968981102        18.001969159635813        5.5668613809083443     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8455898162715929      LUMO=  -3.9908521874271989     
+ EGAP=   1.8547376288443940     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           7
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8939869375197871E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2348265129210834E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1796093418031735E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5147970583337980E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7891682211974587E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6547652568864599E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8962536690965148E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3796179705063416E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0208445622330586E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6678458410861516E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8343887245504433E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4876803315063718E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4826428578638158E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7221163107382651E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1398051344090341E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6895834577823621E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3387249255147893E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0635678166703855E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4670165469535874E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7511254836061241E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3893901860613269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3062148503247855E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4430935748730462E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7543953978304003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2043110139424726E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7646021533757050E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4129166143739269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1315096641872913E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.0626272639671157E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2592315196740032E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8151080306600988E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6585204960258864E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7321208450347143E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9900377669367373E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3955643566608842E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9193179097154456E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5377729667420681E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2320902724738403E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8718138108466746E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9096061411654262E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3374684855510566E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0778455484845608E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0686062074968277E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2599748522876837E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6120719032185491E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0929473243391783E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6770024369172631E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3437281798367451E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0766917579729807E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6272765376094185E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9128704316412382E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5391814468563894E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4384895758753373E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5565359102207594E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8498496895679182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2835967117273981E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8298659920645832E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4662975500456810E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1749725414844647E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4153298491050919E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5447881275891859E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0459073303320565E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8448260958622313E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8823777526175718E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1111551113127689E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4931539055472740E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9979142784620763E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6010641701313943E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2830501106009251E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0282243945169967E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2401374612572909E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6035266144126581E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2920290372071577E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2410697176364920E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3988811765084392E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7239543953783141E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1830670604572333E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7496226689672767E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4022250027778682E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1236944708059582E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.0061069712987774E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2183148347448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7859939062154808E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6365800088210563E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7167824373796066E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9788616018322500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3876012278378766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9181212174146367E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5507817252569112E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2534195903413092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0125900118396203E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1905593418696299E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6238126095186090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3547166700695925E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3337555766242986E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5016434196677437E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8309576904916867E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2932766796657233E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8535173396116988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5006884623858241E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2186918141310343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8543395665728895E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1252.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1277.0000000000000     
+ Time for GETMDF =   1277.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.233462397626681        2.1869245251667304        17.985842659813542        5.5656930380440146     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8422707287066258      LUMO=  -3.9879045853794040     
+ EGAP=   1.8543661433272218     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           8
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7538191296780914E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1517290873994668E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6908405806839220E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2304625537944460E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6263749074008089E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5637603441257539E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8472664530098104E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3549058906421330E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0098909173874571E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6340257908880105E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8402760762499284E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5126394746275444E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5151206122230327E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7558781598369109E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1716919774483756E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7181815887967744E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3635832091085653E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0847416984405278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6449153380074861E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8991703319420949E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5117550745054089E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4068571882105445E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5255712605319900E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8218063525820014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2592974316504311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8093862761414670E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4493493905254340E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1611221494289836E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.3031503753948641E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4544862096459497E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9735448156850168E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7870360599944206E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8363351795300815E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0745250134689428E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4640441385059830E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9748127717544861E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5827376165233886E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2685174148874268E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0166880095585640E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1485850400575544E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5309983576788966E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2345524004238086E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1954831053736541E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3626895801219803E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6952178022732198E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1602462552117174E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7314698430581643E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3878065008299245E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1123597776219185E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9158760596674824E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   7.1463646111880053E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7280773013701491E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5912943003045825E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6801364844407658E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9498199216604348E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3644470159567277E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8952510227876473E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5191709445971924E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2177236996535612E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7610155513905283E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8242570200615091E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2718379378878808E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0274722163123897E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0300225379041876E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2304912078728876E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5896007560533008E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0758832430800567E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6640679945112424E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3339660487332594E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0693577134901489E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5725759824129000E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8720407142564000E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5091398110107548E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4164871759733160E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5405611775729540E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8383806416343305E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2754309547678986E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8242318766681365E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4625256561373590E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1724976545224308E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3993257621605153E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5357275974852200E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0419669267730569E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8437920341370955E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8842262739535727E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1137759037846990E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4967583556190220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0020873847670373E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6043610884253212E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2871037569084365E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0328626842692756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2773787823953171E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6298078138515848E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3232973584727006E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2906789232688425E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4712233087930144E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8074209623696333E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2762902673889585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8338663920758336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4847012508312218E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2009282457370318E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7211128036178707E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1252.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1279.0000000000000     
+ Time for GETMDF =   1279.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.286034863894670        2.2087753139930353        17.968379390330966        5.5644044798292827     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8386648650799913      LUMO=  -3.9847055268491474     
+ EGAP=   1.8539593382308439     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           9
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4741268363969606E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7833792210610948E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6091395307876777E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5502478017422909E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1944090647053613E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2861843014021499E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6664151039131880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2352061928491143E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2928165855843403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0810968413548281E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4537861556847034E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2374217326690555E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3156498551911717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6089489572456159E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0618999523280834E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6351190091468126E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3000861627188165E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.0357848881770160E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2648394754913923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6024736231851122E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2791441849331378E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2238761513546663E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3812576439640196E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7077630366800776E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1690391606599135E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7378710955640031E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3926368015892976E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1161197842612935E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9458835474953702E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.1707624105243895E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7481717941065824E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6079842581647767E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6940690584241764E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9614800216570814E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3742156307626772E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9034323741617953E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5260174397457860E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2234478314887554E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8087737709917633E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8640607537039386E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3049493781441868E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0549719454728859E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0528279487972441E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2493749024808949E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6052156476552568E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0887656337897909E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6747035691544454E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3427291478684822E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0765671487611428E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6316979341916067E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9207585440267394E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5489854933199467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4491379913580431E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5673096032695639E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8602776147579334E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2933924093138103E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8388705447236475E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4744384824183498E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1822364864855217E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4795171712291904E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6009920579878099E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0947713542702786E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8870483215779359E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9186864864149129E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1422282553705827E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5196269515248559E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0204080630747967E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6201116004310734E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2991292486219663E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0417651186145349E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3536733086475579E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6988481428609248E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.3718740566921497E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3078096645388086E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4545744043157356E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7702129479223458E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2215340678144457E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7815393604792007E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4287349081598677E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1457435000750138E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1881613428768105E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3694161883963716E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9104499072759609E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7397197278087333E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   3.8003600266733883E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0483171542527998E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4445334645406547E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9613644042237866E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5735857061827119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2606138355408802E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0109912906841600E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1177287114542196E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5130123516610183E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2193804833677859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1902037395402658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3502089991088724E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6960655929997301E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1571633368466792E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7303936061807690E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3944401189291966E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1204370764517080E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9839247152667667E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1244.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1270.0000000000000     
+ Time for GETMDF =   1270.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.342707097538767        2.2324393466062808        17.949590649200296        5.5629924336733385     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8347721485502806      LUMO=  -3.9812548071252101     
+ EGAP=   1.8535173414250705     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          10
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0790271097165238E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2950453553326522E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0263012033358034E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5311780064590792E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5289273241348997E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8445121560959343E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3680027722346999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0297237432597139E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8501603059732972E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0487062280212278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7015116120574518E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6801381741513595E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8967545554481333E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2901172432643335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8166812873565696E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4448988313797706E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1515122609795370E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1910613253309847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3446190348880336E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8743116249759808E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7014871378037171E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7647217734804173E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0157535469310659E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4164801556869620E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9367080037246964E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5524417000145618E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2445695376950283E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.9784385645396156E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0008421114996509E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4155091148432319E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1445022837270926E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1254214346864160E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3082853181376493E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6530475754071858E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1276143631343558E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7062606623152732E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3683637811734428E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.0973896467092459E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8008131537975487E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0580884470317073E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6604836196072483E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5396460923718962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6407628445367379E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9198776840821949E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3417406613823744E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8780833088705151E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5062351921280026E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2080159805805124E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.6884543721031946E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7703106171611580E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2319541749289442E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9981837335622004E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0086894470547918E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2151020734616509E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5786308865960450E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0681693246871191E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6587663465017499E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.3304146673220885E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0670657024647312E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5584925813009249E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8644465667233590E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   5.5057627346144500E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4160273215965162E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   3.5419966959437943E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8409810060026075E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2787107756272462E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8277455104964702E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4660377356534582E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1759120344123630E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4320840027251052E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5655082198977652E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0685279024141892E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8677128994256691E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9045300326279175E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1319435933596651E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5122792735032817E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0152213231483529E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6165735416961979E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2967182883016903E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0401945971239002E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.3442364129382440E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6942229537403364E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.3695492496785846E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.3070436106518173E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4548586214100396E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7725599593964034E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2229773577464584E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7834622667578515E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4321210883849744E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1479706074624119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2130747475493990E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3865358274360915E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9310334421525113E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7544190806547704E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.8211656061548638E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0635494141506570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4609203563841220E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9693136010801027E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5742962489184720E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2618794897889529E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0149658891123181E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1135098639606440E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1246.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ Time for GETMDF   1270.0000000000000     
+ Time for GETMDF =   1270.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.403458447068978        2.2579240023078606        17.929488723261116        5.5614533974188864     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8305925254899469      LUMO=  -3.9775522313753617     
+ EGAP=   1.8530402941145852     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          11
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0244023134472524E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2650637906618272E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0769206863119347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2592941704819847E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6856318884768129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2753381066807901E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7646914333582302E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5507362349624962E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8860079308153956E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6180372826865046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6417651271625218E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8833781997184005E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2900105638723467E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8231017981817921E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4540518993211293E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1613320634484836E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2852876740101564E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4299417841539039E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9489658529088274E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7653933324065534E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8186337832035733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0607786924985447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4538175665833606E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9675134181884602E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5777643225023397E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2653289147568358E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0148281065269771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1395883915202916E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5287218486975718E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2367978187195519E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2006112885850655E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3695048713422437E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7028690137154143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1681436230824858E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7392193853993376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3951577650939129E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1191658311204833E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9777479739261423E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2018151420216725E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7772075101603093E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6344188731062275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7176955824946845E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9823155101027510E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3924039793676855E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9191838118715054E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5395712726906652E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2350490985468809E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.9076297610523056E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9479762105094665E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3759446389255459E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1148591140304234E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1032151454345467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2916683601058594E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6406378861310031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1183764520316117E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6994126772473805E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3633150164338304E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0936910488368312E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7739373544337695E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0387513595449036E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6467579501173759E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5300476703147297E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6341991638266791E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9155160508054223E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3389801206974425E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8764410025795542E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5053793767094703E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2077097100160472E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6889896106233664E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7730555325672412E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2360228092472880E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0030468656814264E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0138137258338702E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2201397104358875E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5834689942882960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0727619620686255E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6629786436794802E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3341328042315581E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0703415931345717E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5884632738952860E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8896666149953489E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5281335065160420E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4345194183392778E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5586644742124918E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8553825970334401E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2919000031151882E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8375745369780816E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4743539722417154E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1830314505800743E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4872998346318127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6194606180024493E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0997873418955351E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8987480738560407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9390712913700554E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1552538359846949E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5321966745650570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0317081350640365E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6344703368531555E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3049561431444090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0540457395791236E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3888451740676828E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1237.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1264.0000000000000     
+ Time for GETMDF =   1264.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.468266296797687        2.2852369122191525        17.908086904279639        5.5597836445870916     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8261259707631750      LUMO=  -3.9735976195725402     
+ EGAP=   1.8525283511906347     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          12
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6101827632020189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6170403096543726E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.9294762716841607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4443472120317935E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0956219536546463E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4050124189150033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5084142790139410E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0783267753939931E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9867833076612236E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1450831826895786E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4905653945972439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9781355887582563E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5747692383882850E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2558932485173813E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0029647244591544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0647831566693640E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4838450617887844E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2099907784430854E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1847101543091014E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3601804137806113E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6975037056731210E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1651540053957419E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7376470597740834E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3944225413231592E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1189166343905654E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9779953065249885E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2035259039981980E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7796197980852781E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6370842816667590E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7203569671628856E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9848316394076591E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3947043810146340E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9212403725710203E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5413804790309626E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2366215340620101E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.9211688420197675E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   7.9595436219825899E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3857645771214777E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1231505038273895E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1101798342602081E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2974943131591772E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6454938906184111E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1224083890380996E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7027486776122203E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3660655717728787E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0959528906617777E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7924818981122144E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0539169394479018E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6591147767903749E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5401024051372474E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6423530413998151E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9221163488912794E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3442929375505628E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8807259305475554E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5088216009928601E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2104569790949427E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.7109016383711833E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7905584205950618E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2499512232250254E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0139905560797615E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.0224330533078501E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2269442673538151E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5887803012381028E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0768127217962729E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6660790524980484E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3365881734728191E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0722482901570629E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6017704070684431E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9005845482195127E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5357052275439855E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4408721144861829E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5624836414172023E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8579028032993392E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2926616161100810E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8391443923349016E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4752910004744990E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1835310509411556E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.4943608530684287E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6166850604408864E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.1095573045122364E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9008797020633210E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9313441391186643E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1535662969872646E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5296875705294042E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0305312986579338E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6286305637436271E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3055334591172141E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0467182676165976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4010576273385595E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7339467335614245E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4078963529491375E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3391956694449618E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4812153160146408E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7964297544258443E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2446489111871415E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8003376567321538E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4395151737289780E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1635137298071641E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2792440398170584E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1213.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ Time for GETMDF   1239.0000000000000     
+ Time for GETMDF =   1239.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.537105990300592        2.3143859114247722        17.885399505578739        5.5579792301810338     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8213724934158764      LUMO=  -3.9693908117964840     
+ EGAP=   1.8519816816193924     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          13
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9380658018798336E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4534066900638880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8950121011903640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9096509381832938E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2804414621876425E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7389532735038244E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0758550223405372E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3040060246735123E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1047781157944598E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2782047521685556E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6977485263702796E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2825306380626067E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8023583692041782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5655294825338615E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8862389608949073E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.6095717437077965E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6286115361106042E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8681836639510294E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2744528179519108E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8081864376240375E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4403307733834581E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1490596796726038E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2357541103815777E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4216409906568970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9606237803322415E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7852920053159664E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8405667499574747E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0816682270451423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4723218479127951E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9832208271175489E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5907342174603656E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2758351815023161E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0232202893867282E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2059059924866062E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5806754556696490E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2771999747847076E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2318239334981911E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3934677778901801E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7211518482950225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1820019324714224E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7496491766522126E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4078980692389109E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1386345288855182E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2085606251401941E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4472972455552622E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0229562781621837E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8711184641447858E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9396614304187949E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1864218930088839E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5772973200055560E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   2.0847042980776109E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6863402785283199E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3641694440735819E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1036083491511306E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9286668059074259E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2241074233758695E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8453214490938876E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7299937300238071E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8277154779109424E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0977604925652713E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5071801301734808E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0293324798359436E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6426674465108704E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3297685175217566E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0765468516638066E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7160656470075537E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0572947485914028E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7145554954729505E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6277526255522616E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   3.7477632108817716E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0354441182822711E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4586344071764188E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9915613602705662E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6133350211333664E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3070178273011379E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.0590306409596906E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5802920324340448E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.9527716917150428E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6343485432819307E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5655257352450462E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7013170306465781E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0000446571420980E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4318880242901741E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9716339672015692E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5980661238756966E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2960299500264227E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0509260128799269E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5209617139980764E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8968164512739349E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6017412930486898E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5383696800627149E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6861624863604447E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9920510513647969E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4277246879478298E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9714230248268905E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6037171590710386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2961853812498703E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0582645870726992E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4909856923331972E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1221.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1246.0000000000000     
+ Time for GETMDF =   1246.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.609950749620715        2.3453789870091533        17.861441879155276        5.5560359970604951     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8163321427609969      LUMO=  -3.9649316739067570     
+ EGAP=   1.8514004688542398     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          14
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7526362801672040E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9767182338175129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6687462576698859E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2567261495776147E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3917972545074431E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6116279022796505E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3498059585010971E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4636238048368906E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5576726717113640E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.8986151009092733E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4170302955052172E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0634610614324025E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0258254788634353E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0909234998240969E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6481028350586762E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5662889261600661E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7506282271883009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1322022606296009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6607195903683980E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2993120048987450E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0208198917394107E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0513341306209796E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3728366497262101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0606776766937145E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0305495709880290E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2186531707667498E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5764414138818026E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0667717044453582E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6610758182267205E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3372679333878423E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0781902061163251E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7045154828491178E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0355537340471841E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6924076119457823E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6098213335454830E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7577613265504795E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0750689650194118E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5150615712288271E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.0561040414701637E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6802492475154196E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3726492542609492E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1210475336920211E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1534617885358216E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4723847443003422E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0990056782728175E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9773261401320212E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0614447693876343E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3137564470209213E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7034818605997657E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2054409742899850E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7990450018601223E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4674644388534830E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1969506941156283E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   9.7627189665772107E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.9626032434276794E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4942892175068323E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2966561137068879E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.3198373766983877E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5231518813461093E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8733909696043725E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3480003497056146E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9201074064056911E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5701566713488546E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2839536100983651E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0498962810245871E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5849749531519137E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0196037871284034E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7396509767215775E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6929737873568911E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8370795429898408E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1371161224313937E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5648583257265045E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0969659342284785E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7144197173024622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4015466565098222E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1457768067657526E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3664520584013644E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6573414276026597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2599925243489452E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1164517067547877E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.1825987118215835E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4188873954121846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7944424552117653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2846058378434009E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8671508783540958E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5259016272750614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2473688748571021E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0197065414274675E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.3317797106019498E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8121064344950355E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5707660706616480E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5488057764941914E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7182479317721118E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0366820169547282E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4843460622037128E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0297097336197112E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6564527527407336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3533618670180658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1097789354153065E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.0327745283502736E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1224.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ Time for GETMDF   1251.0000000000000     
+ Time for GETMDF =   1251.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.686771590638671        2.3782242186242653        17.836230433088293        5.5539495829127059     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8110050148531647      LUMO=  -3.9602201035765905     
+ EGAP=   1.8507849112765742     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          15
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2734690781073255E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8820079613111105E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9075432715786071E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0786100816153628E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9494916898641357E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2487815414905512E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.1103345149391437E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3525762971062818E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5970220595671343E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6807133716222342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0460855021220414E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5702035178832841E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2113700147453610E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3927950384320447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3181389851240120E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7275795451561251E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5016695222166447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5519751366952512E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8126782173898413E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2345257697398146E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7804558731238096E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4224235972193355E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1390883491668724E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1412140434954381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3496151227203654E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9189536018022793E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7737456844165749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8550561003436457E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1166677958438527E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5221893267257656E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0428583229481490E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6558640651975765E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3430595088292918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0899673289488376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.8500858852480491E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1890173725108752E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8419187798364192E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7488070531453985E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8613437580714560E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1405207312484862E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5548216153747916E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0787563026480882E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6916892786600357E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3769017670473005E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1208388805972191E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1250432210365773E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4297244245791205E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0499483978126989E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9268334523233648E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0125251121736483E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2681222728037085E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6619940363126204E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1684130824262127E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7664479434742475E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4390706293276878E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1724234139087741E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5522748599918827E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7830231148823259E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3417215923067261E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1675469459055989E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2109262743394993E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4315131847151292E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7964727200568973E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2790347387058318E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8573966809043441E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5138225117894422E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2338325916516624E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0056740995523228E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1971851528805928E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6817740229652145E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4466198218250383E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4400227938723447E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6194591768179407E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9506808107981897E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4054824798724894E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9611112733741720E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5989376489500273E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3036161039536864E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0628775637400167E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6663010101517557E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0660921558385326E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7623461557909650E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.6981307733062749E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8315572936653552E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1244784537420855E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5479618415147343E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0775492437508092E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6945223002551302E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3818834965206861E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1271539257506902E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1882057517977955E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.4977801745035322E-012  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1121108174688743E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9840132021472527E-012  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0749625895841746E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3170133306725802E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7113866707395573E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2044588376957108E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7975620991705910E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4660495040175192E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1954881529163686E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7144514654701197E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1255.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1281.0000000000000     
+ Time for GETMDF =   1281.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.767537235066232        2.4129297210731311        17.809782649035924        5.5517154278530780     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8053912593467443      LUMO=  -3.9552560366809097     
+ EGAP=   1.8501352226658345     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          16
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5333805648860777E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6241752464352182E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0970372584363552E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9066106711702631E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5372342830056738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6739946099912917E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1241995219881673E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.6965694793873496E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3764649065235481E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8324642069631487E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.7856423413274989E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1130768888599771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6427182030409604E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2827536661175198E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0058505624899183E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.9178061904716657E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2549778739096062E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9575222736408797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9408762926407270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1411324045160782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5097326694534239E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0095850516876901E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6122079693148272E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2956208536585301E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0427780202104664E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4039988783590758E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7809611663527392E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4770419258831637E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4278781693440905E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5825447012305389E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9006226878180996E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3499412888927651E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9048293363743696E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5447552905722972E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2532647389873475E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0171468379782667E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2577788740323399E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7060248387651455E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4472228894208996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   4.4256888431792873E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5964308531255540E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9230647446976121E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3761459622129166E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9318300747972472E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5707965195232987E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2773827962053730E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0388862936583365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.4500054287062198E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8736079161801911E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5917604657729214E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5493140476970950E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.7014766696152890E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0118531890721556E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4508753804219907E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9945060159010097E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6232128752236008E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3211157168235843E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0753001600249945E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7527045611324183E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1248862365536070E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8001065061930035E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7218765564238652E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8442887762002442E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1299586256139378E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5484787613549997E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0751226292858860E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6897659937953335E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3760379502514297E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1206039429723091E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1263308021893863E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4329153942898074E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0539151469640728E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9310311389660910E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0165692993809898E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2719005282899616E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6653435014623028E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1713597586625610E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7689738562864932E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4412404603092455E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1742762318078803E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5671137678721152E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7952977406425816E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3529514982008095E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1764370567752849E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2176484527089997E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4384162184153411E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8014479624971500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2832735702138507E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8615331498494925E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5171863765317539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2363332579923281E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0078049506034858E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2134299361769081E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6924243924404436E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4606319466188324E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4467762805311395E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6266545322405364E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9558577807620168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4146240562572530E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9767520953450912E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6070478281449141E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3108403251749223E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0668133043623129E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.7041485130612273E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1278.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     12.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1304.0000000000000     
+ Time for GETMDF =   1304.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.852214018356442        2.4495035839482422        17.782117099998853        5.5493287827011564     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7994910867822735      LUMO=  -3.9500394540839707     
+ EGAP=   1.8494516326983028     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          17
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6526505443531292E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0472521076578811E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7115334838678820E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3594199407641643E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8761631258169551E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9312222529166423E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3217631317439249E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2292470317145714E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5753580630834030E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7765519258446965E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5330535267874552E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6558701705470256E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0246349438535205E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5617370546117115E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2163993233871295E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5483987999855913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5416252574678211E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9853803468845612E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7679777638309773E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8090184197869803E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.0495174303757366E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4454469682355651E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9634414512248455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5778869386640082E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2689087828254841E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0209514381021023E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2175570241815876E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6160797973502383E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3493642238056083E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3290042103238946E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5054153431079982E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8400399887384964E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3020502081250171E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8667489288803907E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5143155626118343E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2288180049058184E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.9743187609302453E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0982160055587116E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5764833434567294E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.3417773437924865E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3396671167705847E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5261251885021494E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8655165618118872E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3289819395255762E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8931380740827564E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5390299101802896E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2512862490599019E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0174377584881711E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2736648088221898E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7285951144135936E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4724955900198324E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4512193597689986E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6207925435682853E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9454944150408835E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3963019013528708E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9496319003664553E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5863192981413476E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2907880209134248E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0503761416202906E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5478956135531803E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.9566300497925226E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6619061661322689E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.6084004390323230E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7511227457542873E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0534839101648004E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4857230718211554E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0236395892325731E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6475396602544379E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3414056532212726E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0922125426304774E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.8936136233286334E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.2422268182492644E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.8977367434209782E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8031245647450760E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9117298289426117E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1860070137668117E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5950697146726043E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1137747108213034E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7218615422365247E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4027012884554324E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.1427092605487132E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3096752529220339E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.5851880332322708E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.1809668494561265E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.0356940839435538E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1031178454886685E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3440028524012178E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7256086276850056E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2205570715527756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8097634502112214E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4756418309502806E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2023715356690445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.7961638800825313E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.9865003499435261E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.5124572401487058E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.3137494404609242E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3223202794706594E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5279557053513599E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8745894553594553E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3435697826812429E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9083623570281816E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5561996136170819E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2803091919977305E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0386136395368339E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.4277029799295633E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1279.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     10.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1303.0000000000000     
+ Time for GETMDF =   1303.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.940765794365934        2.4879538048801799        17.753253468006957        5.5467847179593992     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7933047762763641      LUMO=  -3.9445703887990522     
+ EGAP=   1.8487343874773119     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          18
+ KON = 0 ...
+ Time get H   11.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6220076416131990E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0359992809599206E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.7017460645424354E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4002593676741864E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9384517457204939E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   1.9991506103538281E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3872231323923678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8216879489854136E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0922085952918046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2170845908428021E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9027646915790193E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9628567317208088E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2776357820575299E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7691329286928514E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3857547699180905E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0927433725149704E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6622368644428960E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8946130323821464E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5048755110975733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4057483945314502E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.5324425015303973E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8360912648794923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2793299610857076E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8332596424031067E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4753191383887199E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1877628629530790E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   9.5655047829268369E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7052232005936361E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.2077713143260382E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0019601733897190E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0307404058914642E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2483245204772970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6179222623046172E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1099478701991359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7005946730819232E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3706974975047359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1048226791210425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.9053862950549956E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1783004695902264E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7908037509601940E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7046542162032523E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8228174725762898E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1067077121971209E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5250674595689304E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0525646216018600E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6686607828830802E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3566986101221090E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1031633806446450E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.9708806605415248E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2956984564775951E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.9338076674464446E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8265103136380105E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9261309203730832E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1939427214133786E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5984774554288492E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1141694173110182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7202394952953171E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3997966341605661E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1391168452945521E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2703859033704816E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5449000380700681E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1409314300320261E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9985130479157647E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0688591385062978E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3122905529481272E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6965569777104292E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1953990847478622E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7874924873595432E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4554435434632751E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   1.1851494230441517E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.6510677227712449E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8595963071137476E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4010063915986848E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2133475314519728E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2463033089745750E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4588032438165328E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8174818034187865E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2953128286928859E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8698798065486244E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5233969641315070E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2412049166243833E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0113676562895080E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2405526846685007E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7158167915692957E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4722226749959191E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4610648508580653E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6349367960042400E-011  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.9624747099887827E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4141355581264179E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9682588892067088E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6041945549716274E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3078871319294194E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0667133842900967E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6958218403765386E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0858874323675991E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7848170698093782E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7059023344786510E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8409275759931916E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1292746172084662E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5588420271560608E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0818902157770935E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6979750938617144E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3901102491331585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1295409052536343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.2292840037089263E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1289.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     13.000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ Time for GETMDF   1316.0000000000000     
+ Time for GETMDF =   1316.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.033153837121802        2.5282882188005411        17.723212561532240        5.5440781335168730     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7868326836069377      LUMO=  -3.9388489335163421     
+ EGAP=   1.8479837500905956     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          19
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4452306164462136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.3028051595749339E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0722843244838121E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.0277989734323061E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7200052979032829E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8726573259049140E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   1.3153445381703932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4249150174108287E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.8833316176908355E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1162013369743242E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8625610177267511E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9555541567827248E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2871237282817702E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7862342465302383E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4053833079064049E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1122028101140380E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8419374772330528E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0539715707029771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.6426691488198344E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5229304526994696E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6309725763628009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9182845435071769E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3475100939363003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8895866805257455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5217163635616870E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2258977509338465E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.8784377395855216E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9617032071599425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4177890204408783E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1738105864007622E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1712819325301354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3632105156389258E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7118024037431354E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1866400485848203E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7632298399128388E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4218409196686821E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1465745997085719E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2461755052397621E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.4564156826717465E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0132069679141864E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8494259252684913E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.9109552818494819E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1541618183972275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5438647921482982E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0516977228268729E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6547878534112215E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3392848963178494E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0891866719653365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.8587085556035561E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2056839495182601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.8615852061016938E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7685756010551472E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8796691081977031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   5.0000000000000000     
+ SCF error (MAXDQ) =   3.1566910307923024E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5686212490327875E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0902470865280520E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7010787889404355E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3844571045140697E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1268392552388207E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1721759076790477E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4663762950066825E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.0781883970406625E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.9484035757885181E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0288561375945164E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2803735283692959E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6711083345176689E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1751325185448422E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7713506217376107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4426124739230772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1749403672212111E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.5700058988512637E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.7953066224267786E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.3500205094157991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1729842631687006E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2143255551962966E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4336200549489604E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7976876371127446E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2795987320023414E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8575452287450389E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5137302522560958E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2335665822149622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0053990973091231E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1944118157650792E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.6800565079461194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.4443782815383202E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4377279628804445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6178282591947664E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9505620169345548E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4045987423448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.9610646440071378E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5984213952435766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3039125335012614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0624945367965211E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6690654654830723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.0711214661400845E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7618354531996374E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7054582452688010E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8368197508020785E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1332714200971168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5520696667058473E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0842216841288064E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6948664693927640E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.3872236692691331E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1330936189324348E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2359453418566773E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1295.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1320.0000000000000     
+ Time for GETMDF =   1320.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.129336740080504        2.5705144232148416        17.692016332465844        5.5412037691306244     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7800752497006238      LUMO=  -3.9328752484988860     
+ EGAP=   1.8472000012017378     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          20
+ KON = 0 ...
+ Time get H   10.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1387614565108395E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.3988203278099185E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8812195788485724E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2763204154802050E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2408954968884398E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5633437176996168E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1126974720780947E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0749151223957760E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9673200422705186E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4824535678578137E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.4153236394840469E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6337566802991930E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0513186982418219E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6105593461035461E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2725935514845688E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0105835647000738E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.0562923287619270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.4415141086238137E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.1620616199121727E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1438321286557667E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3307434443852202E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6797854630888907E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.1576067794404352E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7381118831982789E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4007352641343118E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1291776556676680E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.1046423134066856E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3423170234843127E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.9218143697581382E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7765524289200556E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.8530333297259745E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1082255298464645E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5074883713838148E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.0229194128695838E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.6320338933617506E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3167071912789652E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.0623258830388949E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5710559005747200E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9154220816436407E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.5797001974333682E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.5020565808684410E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6326137564657301E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.9311359250883129E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3651651925860051E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9085174307598152E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5400693231804041E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2427800322178939E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0029018282509128E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.0934395185749963E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5315854724801170E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2712704423640844E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2542541489609675E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4601156273517120E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8159811926720124E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.2919243503061182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8655272326917327E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5185640189763205E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2362139090171809E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0064296618317314E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1941093910131713E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6718813807042920E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4327867760051163E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   4.4240952012941648E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6029206285093096E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9343439900131330E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3899804357796484E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9467173428822093E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5857674062758065E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2918230929415131E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0524278115653374E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5744289446409994E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9862970963896487E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6925808511465448E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6387971242012327E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7802383445750820E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0807989492842580E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5108781720462048E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0465473760111763E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6681378500749133E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3598089321220641E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1085510287500711E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.0375817940469005E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.3680062051550976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0075056040886921E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.8983594957974219E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9939607177075231E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.2569946739613442E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.6561863819551945E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1664114946418067E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7664980589415791E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4414691662523182E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1755041384731157E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   9.5889962636874770E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.8207440523669902E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3860028376439004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.2050586063501214E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.2466030691912238E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4657832159723512E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.8368418725222000E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.3094859358252506E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8796075806903900E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.5413226250871048E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.2572165530855273E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0201839373280563E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.2966966630237948E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1288.0000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   1313.0000000000000     
+ Time for GETMDF =   1313.0000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.229270313268373        2.6146396994579257        17.659687892461083        5.5381562157147517     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7730330095148288      LUMO=  -3.9266495698409383     
+ EGAP=   1.8463834396738905     
diff --git a/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin b/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin
new file mode 100644
index 0000000000..5d2f590449
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin
@@ -0,0 +1,12604 @@
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           1
+ KON = 0 ...
+ Time get H   21.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1179006122534787E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2447467007814534E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0816438347235344E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3541892482555884E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9509785697172717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0217877225321459E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.1283384995294270E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8857903898993342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0564428112801458E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4925999542780843E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1018006857121954E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2562356612081444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2673819033465250E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8097138121816485E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7242763888167829E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9047346227661919E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2786206882452475E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7955823320647823E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4199482018417697E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1259699044030569E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9473541806661672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1213525421054413E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6749876171657831E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5266252177711408E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6132141087996672E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8856776106422899E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3055792151005505E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8426685193251302E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4730467321477647E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1777771564691619E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.4182061727288158E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5321245240900225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0242121402431792E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8184609591217509E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8542122204887619E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0830280817184530E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4662119013640904E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9728393274576206E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5781907292122810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2625025691548331E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0099708624977666E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0795737655847688E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4635387486688956E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1707575776660519E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1365630032430545E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3092266038536877E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6473669700877167E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1178875764249483E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6943083824827454E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3554480871036390E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0843613340583147E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6749301075883523E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9399905822109531E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5520219532922965E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4416550437631486E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5533602726900426E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8427258325081084E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2876731620158353E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8449095584571751E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4879797394229399E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2002083771278649E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6816576977687419E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8105422129937097E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3016569740170780E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0846737931209418E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1030223663085508E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3112024233616921E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6724211732442882E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1570967234652016E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7412216113399381E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4056844577226002E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1348233464048008E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1638918675585046E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3998918104223321E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9749205583159437E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8257398077566904E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8987146844249310E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1509794773398880E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5465074493524753E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0575208203865714E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6626144905274032E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3443024471371245E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0871969990944308E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7865270614884139E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1010974878049637E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7389648588923592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6419534882602420E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7562175592142921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0372371284670407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4591439995447217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9827472996780671E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6064927166326015E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3059553438665716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0523804050421859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5276230521458274E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    111.00000000000000     
+ Doing XBO ...
+ RESIDUE=   3.8005815116873233E-004
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   160.00000000000000     
+ Time for GETMDF =   160.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.005048920306102        2.0935268126760067        18.062222038862252        5.5709977791022096     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8578873450050475      LUMO=  -4.0018256631440954     
+ EGAP=   1.8560616818609521     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           2
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2354266265797200E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3405462810540687E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1593385865170678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4169822202652060E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4572542919246771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4292955084366277E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4559609230998554E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1489679231122558E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2677255553027464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6621470221589441E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2378126028145253E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3470694668473797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1420826205814691E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5110026863980366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2864668555742114E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3553730673041571E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6398126919069398E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0850622499013483E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6519403979620151E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3118814429891046E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0437127472950891E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3151132903580560E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6315202884581481E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2930499754300087E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2272985543156949E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3776910515204150E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6997799731365291E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1584966094501112E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7260801552509974E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3804986547238940E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1042323504462104E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8332865599838328E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   7.0666313689571325E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6535855996742157E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5232618228752131E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6190273378089444E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8956188358186807E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3168514662330608E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8537901946835689E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4832944450482444E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1868548233096021E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4966544628150018E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5988152437034273E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0802738843790394E-008  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8652144757355131E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8929816037480691E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1150418688952186E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4925664199315634E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9944845552899437E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5959376709062667E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2770324131494704E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0218557111585369E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1766842185970745E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.5428460427341406E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2354922619457511E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.1893655211566738E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3522802311836131E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6824724663754296E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1464927613124019E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7176182698364073E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3744312354901922E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0998120192340366E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.8007934273548472E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0424044373851302E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6354143573855708E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5094483702712296E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6085534560470478E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9045665872473592E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3448964991956700E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8932266865334668E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5286127919011960E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2342682431665253E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9666053188229853E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0485174080990873E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4998117998982252E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2506776704319691E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2399528332737191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4244385105353103E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7668534130498301E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2354118556222602E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8055001937966608E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4592549391068133E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1793566123685650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5305985325921938E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7040596124788863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2210236961846022E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0289772346445716E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0616399132886727E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2857050413781508E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6596502777920250E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1501689317915407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7308376953906190E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4063195052926858E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1362022434013852E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1693319603791679E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    111.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   161.00000000000000     
+ Time for GETMDF =   161.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.032690592773982        2.1046338692736910        18.052915274706507        5.5703897640696782     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8560004927566895      LUMO=  -4.0001322257540428     
+ EGAP=   1.8558682670026467     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           3
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0101272192330146E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4685324517925746E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1985585638035783E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7679393803179408E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8567781548657347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2690948087989984E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8443040460295386E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2842267395946116E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5490749567389521E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3502136362728585E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5055701399567809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8990421547360192E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4556326212944448E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1261646950599946E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7784275739632989E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8838942954618787E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4237691996306125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2891040054504614E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4014882348776254E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7034791358904187E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1523147536228748E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7157125040467847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3690087716344834E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0931733372077090E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7340393566393004E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9811245755335705E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5818071258428859E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4640536902562644E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5707823269337524E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8566515408723347E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2855798200716038E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8288146368394820E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4634194396290212E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1710825831290350E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3717587446029427E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5000822641335674E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0023270953557528E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8037459721150810E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8445515437857125E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769152137288813E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4625709715841992E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9709009069224237E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5774047579242279E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2624773826352964E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0104292225143752E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0870456109494171E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4725489190564645E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1803889400403591E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1462057343011338E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3184917258566315E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6560239119177709E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1258119042855128E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7014486264343986E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3618042693508414E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899625424443116E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7238873902606429E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9824901416382090E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5887185990144417E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4731631732020105E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5803104925236084E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8656710338026414E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2936939014783775E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8358783382410593E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4694474526066870E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1761660534403973E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4142293960430834E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5352324380162372E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0314442329456597E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8277581932154590E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8642200550498274E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0930435990228489E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4971325007783207E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0164547809287114E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6283152604046336E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3149870081718973E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0620626600399419E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5778273373193770E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9287575676924007E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5972448897989580E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5214831878581663E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6522784796488850E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9510616172956361E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3838375717843974E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9266033213227729E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5569878719645658E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2580825270447349E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.0168310637936884E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2183149174852588E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6394667541658237E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3695936585995696E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3461900745001003E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5116354268893701E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8351765379852623E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2929436127583358E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8532952950067738E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5030199307375369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2111422975635833E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7744035087998782E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    107.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     22.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   151.00000000000000     
+ Time for GETMDF =   151.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.064518404473738        2.1175174146051221        18.042229576574641        5.5696743037874175     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8538274394796037      LUMO=  -3.9981883568235874     
+ EGAP=   1.8556390826560163     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           4
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   1.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4205850064413328E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1311928160184852E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9522408197791865E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9428529829172998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6586674600170834E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8270936755555578E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803393166451738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1464709270550060E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6547561242424891E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9237470867069533E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6975529295601994E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8124484311309317E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.1622590544367881E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6770542346056239E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3099688839779411E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0290018460912265E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1187193573528660E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4276057006873444E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1022495743513474E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0584271249644033E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2331752457759322E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5787858653147921E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0586960165491774E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6446197725450418E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3145074711173876E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0510662877161181E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4066917389602480E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7253777156217609E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3812236093797594E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062603833909918E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4463623168612401E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7583719566237619E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2078438264294675E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7672654502032259E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4146495117550728E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1324169502113790E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0650859707608333E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2567770703635404E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8092575794255197E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6505196671375870E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7229368454738676E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9803867951372354E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3859539366455351E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9100892689749571E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5291399901862235E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2241726876638381E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8003131832058443E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8458306740358807E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2811583712019115E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0285432262597851E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0257448485903069E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2229406254913329E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.5802394221230429E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0657101584831139E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6537912816971811E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3240182950013946E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0600070821098484E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.4864497651437887E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.7943068948750351E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4395832282949641E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.3550114625645620E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4866889375706478E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7915214584339765E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2349617712080772E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7893846404604119E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4326386743590547E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1470187022410983E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   9.1834984061733849E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3528605426531612E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8870130992261238E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7134274261395603E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7737946101401576E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0216629198775991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4193047565290726E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9430212994109297E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5693091270918558E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2674128413436847E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0237422021219800E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2698292658278660E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6810112997472970E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3967941227028859E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3602788046825935E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5235592221738443E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8469782087370277E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3006041516282494E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8598900197730472E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5025758415276869E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2151724071429726E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8202557197168971E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9338757785762937E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4155347700989296E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1888493501905941E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1985304122249545E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3988367675874542E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7440272276635369E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2177815139912127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7906787164179150E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4507284262776921E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1702860902573775E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5368157815300947E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    80.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   115.00000000000000     
+ Time for GETMDF =   115.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.100522140146253        2.1321825101923064        18.030171510908211        5.5688493352269139     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8513680577887568      LUMO=  -3.9959938633429508     
+ EGAP=   1.8553741944458060     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           5
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7201774728291541E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1101899992363107E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2703223110561765E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8406611876397054E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820673766214004E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2684494787374998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5987696272783403E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1484845127147647E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3995327286423560E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2438808122222689E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7082868433423464E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5939286842912033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7713223346026439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1547756222095593E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6865596832604801E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3270371827589500E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0484548120470727E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3100026911475666E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6026695836551852E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2560035373794278E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1900168479269695E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3438791184225991E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6708253866525311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1345831122454584E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7068160400368626E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3652617055992522E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0923514510707832E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7417271239509375E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9967871603182630E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6008018973763285E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4837308681433541E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5896934407197989E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8740660038550914E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3011899352720633E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8425558725443381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753615129592390E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1813638782776081E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4596439259575504E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5747898931055602E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0655508127283042E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8570563659922072E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8893663711903059E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1144906786906290E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4940060749933934E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9971474141122769E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5992810054044071E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2806824312150411E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0255576565754154E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2125991118786601E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5766271095668571E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2665688476949413E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2174925773963423E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3774042895728940E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7046664685670407E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1659401827633928E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345285874270644E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3890539385386091E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1123944654300999E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9084097876224178E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1341785812251146E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7133546782495159E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5755170763328579E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6642944234444030E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9345772478706067E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3501904866662926E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8821799674384465E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5073799985998448E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2072183253053481E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6684060757468160E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7432504852481543E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2015370616563814E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9667336909919868E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9779135541095911E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1858737870038567E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5516544432946375E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0436474734708554E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6367773802983265E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3109224816787446E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0550793572150496E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5238371916318556E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8865246838356597E-011  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5630722251009956E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   4.4956038891541539E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6332048480858248E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9357849484767939E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.3728907727615933E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9178991728097117E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5502266137445986E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2529866033617054E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0126122163001128E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1898932080548548E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6204819404447335E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.3541615585572799E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.3288705953159479E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4996450182234184E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8318458689113868E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2879476091475226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8529622280993863E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5036860645523120E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2135847882177586E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7799546239230040E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    81.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   115.00000000000000     
+ Time for GETMDF =   115.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.140689981285114        2.1486346827288996        18.016748565196199        5.5679125467245383     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8486222229616214      LUMO=  -3.9935485430286315     
+ EGAP=   1.8550736799329899     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           6
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8824744042301944E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2205422699403057E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0347495153409998E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3804050979397999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6704052233582640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5528729214123747E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8104964446925553E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3083702062053337E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6218192322439222E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1879117334083809E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4435385226847544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1704373993467492E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2257732329354916E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5145053464248335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9722314394421403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5544613259810269E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2298518985409679E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7589456344193692E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7613066297832489E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1832648429627213E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9325683758150163E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9387919029465479E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1476198355973040E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5168104502704125E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0132917057491539E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6110336032104655E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2894639597860191E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0322719518951473E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2649354362640537E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6180533133675112E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2997488038108997E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2443004928394146E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3991981949199612E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7224610774645441E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1805106538153041E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7464795423194346E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3988644689266749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204519061447371E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9746023856918100E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1885434760332600E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7579745926794601E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6121280883326676E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6943284498214268E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9591842887199959E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3703405727104609E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986795868869422E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5208792736309817E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2182599928856064E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7585969749403034E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8169423600726873E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2616497320533426E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0158299735869605E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0179004789919759E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2185319298605464E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5782136203744699E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0652970444956509E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6544298153675641E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3253085295872324E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0616666878959791E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5047497933032901E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8130001640298588E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4577991015491989E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3721959386289200E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5025424782730852E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8058901868632802E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2478188199670512E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8007648705520296E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4426246863763481E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1557204082635053E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2588381406244480E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4175154907152319E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9424021259246729E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7608805786580888E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8142755620640401E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0557223418270496E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4481550120469819E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9613000112883583E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5714873846661703E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2590750664287498E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0086353974259055E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0820017345217821E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4757532669545981E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2034709874249074E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2045145143276841E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3979707936282466E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7466029450806673E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2199908578102168E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7947532349182893E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4506396084357220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1724066162344116E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4716456899845980E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6552097993953794E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1951554997108360E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0069948187569935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0549785751409217E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2820413053968878E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   2.6489921367556235E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1408430583846894E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7345014313718821E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4017675908917226E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1283196599265466E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1737728524776685E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    81.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   115.00000000000000     
+ Time for GETMDF =   115.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.185008458301187        2.1668798968981102        18.001969159635813        5.5668613809083443     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8455898162715929      LUMO=  -3.9908521874271989     
+ EGAP=   1.8547376288443940     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           7
+ KON = 0 ...
+ Time get H   14.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8939869375197871E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2348265129210834E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1796093418031735E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5147970583337980E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7891682211974587E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6547652568864599E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8962536690965148E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3796179705063416E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208445622330586E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6678458410861516E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8343887245504433E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4876803315063718E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4826428578638158E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7221163107382651E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1398051344090341E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6895834577823621E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3387249255147893E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0635678166703855E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4670165469535874E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7511254836061241E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3893901860613269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3062148503247855E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4430935748730462E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7543953978304003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2043110139424726E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7646021533757050E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4129166143739269E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1315096641872913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0626272639671157E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2592315196740032E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8151080306600988E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6585204960258864E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7321208450347143E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9900377669367373E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3955643566608842E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9193179097154456E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5377729667420681E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2320902724738403E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8718138108466746E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9096061411654262E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3374684855510566E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0778455484845608E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0686062074968277E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2599748522876837E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6120719032185491E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0929473243391783E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6770024369172631E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3437281798367451E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0766917579729807E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6272765376094185E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9128704316412382E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5391814468563894E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4384895758753373E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5565359102207594E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8498496895679182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2835967117273981E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8298659920645832E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4662975500456810E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1749725414844647E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4153298491050919E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5447881275891859E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0459073303320565E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8448260958622313E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8823777526175718E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1111551113127689E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4931539055472740E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9979142784620763E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6010641701313943E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2830501106009251E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0282243945169967E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2401374612572909E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6035266144126581E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2920290372071577E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2410697176364920E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3988811765084392E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7239543953783141E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1830670604572333E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7496226689672767E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4022250027778682E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1236944708059582E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.0061069712987774E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.2183148347448878E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7859939062154808E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.6365800088210563E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7167824373796066E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9788616018322500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3876012278378766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9181212174146367E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5507817252569112E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2534195903413092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0125900118396203E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1905593418696299E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6238126095186090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3547166700695925E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3337555766242986E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5016434196677437E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8309576904916867E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2932766796657233E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8535173396116988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5006884623858241E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2186918141310343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8543395665728895E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    133.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     29.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   176.00000000000000     
+ Time for GETMDF =   176.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.233462397626681        2.1869245251667304        17.985842659813542        5.5656930380440146     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8422707287066258      LUMO=  -3.9879045853794040     
+ EGAP=   1.8543661433272218     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           8
+ KON = 0 ...
+ Time get H   21.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   1.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7538191296780914E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1517290873994668E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6908405806839220E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2304625537944460E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6263749074008089E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5637603441257539E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8472664530098104E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3549058906421330E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0098909173874571E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6340257908880105E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8402760762499284E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5126394746275444E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5151206122230327E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7558781598369109E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1716919774483756E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7181815887967744E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3635832091085653E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0847416984405278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6449153380074861E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8991703319420949E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5117550745054089E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4068571882105445E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5255712605319900E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8218063525820014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592974316504311E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8093862761414670E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4493493905254340E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1611221494289836E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3031503753948641E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4544862096459497E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9735448156850168E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7870360599944206E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8363351795300815E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0745250134689428E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4640441385059830E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9748127717544861E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5827376165233886E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2685174148874268E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0166880095585640E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1485850400575544E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5309983576788966E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2345524004238086E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.1954831053736541E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3626895801219803E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6952178022732198E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1602462552117174E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7314698430581643E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3878065008299245E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1123597776219185E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9158760596674824E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1463646111880053E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7280773013701491E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5912943003045825E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6801364844407658E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9498199216604348E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3644470159567277E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8952510227876473E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5191709445971924E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2177236996535612E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7610155513905283E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8242570200615091E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2718379378878808E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0274722163123897E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0300225379041876E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2304912078728876E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5896007560533008E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0758832430800567E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6640679945112424E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3339660487332594E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0693577134901489E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5725759824129000E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8720407142564000E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5091398110107548E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4164871759733160E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5405611775729540E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8383806416343305E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2754309547678986E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8242318766681365E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4625256561373590E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1724976545224308E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3993257621605153E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5357275974852200E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0419669267730569E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8437920341370955E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8842262739535727E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1137759037846990E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4967583556190220E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0020873847670373E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6043610884253212E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2871037569084365E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0328626842692756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2773787823953171E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6298078138515848E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3232973584727006E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2906789232688425E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4712233087930144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8074209623696333E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2762902673889585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8338663920758336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4847012508312218E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2009282457370318E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7211128036178707E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    120.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   170.00000000000000     
+ Time for GETMDF =   170.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.286034863894670        2.2087753139930353        17.968379390330966        5.5644044798292827     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8386648650799913      LUMO=  -3.9847055268491474     
+ EGAP=   1.8539593382308439     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS           9
+ KON = 0 ...
+ Time get H   21.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4741268363969606E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7833792210610948E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6091395307876777E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5502478017422909E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1944090647053613E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2861843014021499E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6664151039131880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2352061928491143E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2928165855843403E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0810968413548281E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4537861556847034E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2374217326690555E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3156498551911717E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6089489572456159E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0618999523280834E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6351190091468126E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3000861627188165E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0357848881770160E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2648394754913923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6024736231851122E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2791441849331378E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2238761513546663E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3812576439640196E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7077630366800776E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1690391606599135E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7378710955640031E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3926368015892976E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1161197842612935E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   8.9458835474953702E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1707624105243895E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7481717941065824E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6079842581647767E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6940690584241764E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9614800216570814E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3742156307626772E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9034323741617953E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5260174397457860E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2234478314887554E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8087737709917633E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8640607537039386E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3049493781441868E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0549719454728859E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0528279487972441E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2493749024808949E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6052156476552568E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0887656337897909E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6747035691544454E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3427291478684822E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0765671487611428E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6316979341916067E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9207585440267394E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5489854933199467E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4491379913580431E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5673096032695639E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8602776147579334E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2933924093138103E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8388705447236475E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4744384824183498E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1822364864855217E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4795171712291904E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.6009920579878099E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0947713542702786E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8870483215779359E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9186864864149129E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1422282553705827E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5196269515248559E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0204080630747967E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6201116004310734E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2991292486219663E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0417651186145349E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3536733086475579E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6988481428609248E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3718740566921497E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3078096645388086E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4545744043157356E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7702129479223458E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2215340678144457E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7815393604792007E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4287349081598677E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457435000750138E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1881613428768105E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3694161883963716E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9104499072759609E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7397197278087333E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8003600266733883E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0483171542527998E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4445334645406547E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9613644042237866E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5735857061827119E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2606138355408802E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0109912906841600E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1177287114542196E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5130123516610183E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2193804833677859E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1902037395402658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3502089991088724E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6960655929997301E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1571633368466792E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7303936061807690E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3944401189291966E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1204370764517080E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9839247152667667E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    121.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   170.00000000000000     
+ Time for GETMDF =   170.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.342707097538767        2.2324393466062808        17.949590649200296        5.5629924336733385     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8347721485502806      LUMO=  -3.9812548071252101     
+ EGAP=   1.8535173414250705     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          10
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0790271097165238E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2950453553326522E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0263012033358034E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5311780064590792E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5289273241348997E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8445121560959343E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3680027722346999E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0297237432597139E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8501603059732972E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0487062280212278E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7015116120574518E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6801381741513595E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8967545554481333E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2901172432643335E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8166812873565696E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4448988313797706E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1515122609795370E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1910613253309847E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3446190348880336E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8743116249759808E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7014871378037171E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7647217734804173E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0157535469310659E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4164801556869620E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9367080037246964E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5524417000145618E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2445695376950283E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9784385645396156E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0008421114996509E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4155091148432319E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1445022837270926E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1254214346864160E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3082853181376493E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6530475754071858E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1276143631343558E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7062606623152732E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3683637811734428E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0973896467092459E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8008131537975487E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0580884470317073E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6604836196072483E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5396460923718962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6407628445367379E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9198776840821949E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3417406613823744E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8780833088705151E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5062351921280026E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2080159805805124E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6884543721031946E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7703106171611580E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2319541749289442E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9981837335622004E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0086894470547918E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2151020734616509E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5786308865960450E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0681693246871191E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6587663465017499E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3304146673220885E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0670657024647312E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5584925813009249E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8644465667233590E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5057627346144500E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4160273215965162E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5419966959437943E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8409810060026075E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2787107756272462E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.8277455104964702E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4660377356534582E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.1759120344123630E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   9.4320840027251052E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5655082198977652E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0685279024141892E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8677128994256691E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9045300326279175E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1319435933596651E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5122792735032817E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0152213231483529E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6165735416961979E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2967182883016903E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0401945971239002E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.3442364129382440E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6942229537403364E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.3695492496785846E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.3070436106518173E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4548586214100396E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7725599593964034E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2229773577464584E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7834622667578515E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4321210883849744E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1479706074624119E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.2130747475493990E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.3865358274360915E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.9310334421525113E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7544190806547704E-012  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8211656061548638E-012  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0635494141506570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4609203563841220E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9693136010801027E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5742962489184720E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2618794897889529E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0149658891123181E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1135098639606440E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    121.00000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   171.00000000000000     
+ Time for GETMDF =   171.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.403458447068978        2.2579240023078606        17.929488723261116        5.5614533974188864     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8305925254899469      LUMO=  -3.9775522313753617     
+ EGAP=   1.8530402941145852     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          11
+ KON = 0 ...
+ Time get H   22.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0244023134472524E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2650637906618272E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0769206863119347E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2592941704819847E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6856318884768129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2753381066807901E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7646914333582302E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5507362349624962E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8860079308153956E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6180372826865046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6417651271625218E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8833781997184005E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2900105638723467E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8231017981817921E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4540518993211293E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1613320634484836E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2852876740101564E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4299417841539039E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9489658529088274E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7653933324065534E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8186337832035733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0607786924985447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4538175665833606E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9675134181884602E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5777643225023397E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2653289147568358E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0148281065269771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1395883915202916E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5287218486975718E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2367978187195519E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2006112885850655E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3695048713422437E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7028690137154143E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1681436230824858E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7392193853993376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3951577650939129E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1191658311204833E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9777479739261423E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2018151420216725E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7772075101603093E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6344188731062275E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7176955824946845E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9823155101027510E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3924039793676855E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9191838118715054E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5395712726906652E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2350490985468809E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9076297610523056E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9479762105094665E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3759446389255459E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1148591140304234E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1032151454345467E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2916683601058594E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6406378861310031E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1183764520316117E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6994126772473805E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3633150164338304E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0936910488368312E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7739373544337695E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0387513595449036E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6467579501173759E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5300476703147297E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6341991638266791E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9155160508054223E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3389801206974425E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8764410025795542E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5053793767094703E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2077097100160472E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6889896106233664E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7730555325672412E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2360228092472880E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0030468656814264E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0138137258338702E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2201397104358875E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5834689942882960E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0727619620686255E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6629786436794802E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3341328042315581E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0703415931345717E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5884632738952860E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8896666149953489E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5281335065160420E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4345194183392778E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5586644742124918E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8553825970334401E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2919000031151882E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8375745369780816E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4743539722417154E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1830314505800743E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4872998346318127E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6194606180024493E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0997873418955351E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8987480738560407E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9390712913700554E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1552538359846949E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5321966745650570E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0317081350640365E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6344703368531555E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3049561431444090E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0540457395791236E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3888451740676828E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    99.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   141.00000000000000     
+ Time for GETMDF =   141.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.468266296797687        2.2852369122191525        17.908086904279639        5.5597836445870916     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8261259707631750      LUMO=  -3.9735976195725402     
+ EGAP=   1.8525283511906347     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          12
+ KON = 0 ...
+ Time get H   16.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6101827632020189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6170403096543726E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9294762716841607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4443472120317935E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0956219536546463E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4050124189150033E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5084142790139410E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0783267753939931E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9867833076612236E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1450831826895786E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4905653945972439E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9781355887582563E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5747692383882850E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2558932485173813E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0029647244591544E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0647831566693640E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4838450617887844E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2099907784430854E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1847101543091014E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3601804137806113E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6975037056731210E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1651540053957419E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7376470597740834E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3944225413231592E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1189166343905654E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9779953065249885E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2035259039981980E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7796197980852781E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6370842816667590E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7203569671628856E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9848316394076591E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3947043810146340E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9212403725710203E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413804790309626E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2366215340620101E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9211688420197675E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9595436219825899E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3857645771214777E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1231505038273895E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1101798342602081E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2974943131591772E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6454938906184111E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1224083890380996E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7027486776122203E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3660655717728787E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0959528906617777E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7924818981122144E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0539169394479018E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6591147767903749E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5401024051372474E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6423530413998151E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9221163488912794E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   2.3442929375505628E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8807259305475554E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5088216009928601E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2104569790949427E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   9.7109016383711833E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7905584205950618E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.2499512232250254E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0139905560797615E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0224330533078501E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2269442673538151E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5887803012381028E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0768127217962729E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6660790524980484E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3365881734728191E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0722482901570629E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6017704070684431E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9005845482195127E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5357052275439855E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4408721144861829E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5624836414172023E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8579028032993392E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2926616161100810E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8391443923349016E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4752910004744990E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1835310509411556E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.4943608530684287E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.6166850604408864E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.1095573045122364E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9008797020633210E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9313441391186643E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1535662969872646E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5296875705294042E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0305312986579338E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6286305637436271E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3055334591172141E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0467182676165976E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4010576273385595E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7339467335614245E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4078963529491375E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3391956694449618E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4812153160146408E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7964297544258443E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2446489111871415E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8003376567321538E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4395151737289780E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1635137298071641E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2792440398170584E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    84.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   120.00000000000000     
+ Time for GETMDF =   120.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.537105990300592        2.3143859114247722        17.885399505578739        5.5579792301810338     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8213724934158764      LUMO=  -3.9693908117964840     
+ EGAP=   1.8519816816193924     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          13
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9380658018798336E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4534066900638880E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8950121011903640E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9096509381832938E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2804414621876425E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7389532735038244E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0758550223405372E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3040060246735123E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1047781157944598E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2782047521685556E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6977485263702796E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2825306380626067E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8023583692041782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5655294825338615E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8862389608949073E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6095717437077965E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6286115361106042E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8681836639510294E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2744528179519108E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8081864376240375E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4403307733834581E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1490596796726038E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2357541103815777E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4216409906568970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9606237803322415E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7852920053159664E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8405667499574747E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0816682270451423E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4723218479127951E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9832208271175489E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5907342174603656E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2758351815023161E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0232202893867282E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2059059924866062E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5806754556696490E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2771999747847076E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2318239334981911E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3934677778901801E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7211518482950225E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1820019324714224E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7496491766522126E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4078980692389109E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1386345288855182E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2085606251401941E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4472972455552622E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0229562781621837E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8711184641447858E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9396614304187949E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1864218930088839E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5772973200055560E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0847042980776109E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6863402785283199E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3641694440735819E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1036083491511306E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9286668059074259E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2241074233758695E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8453214490938876E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7299937300238071E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8277154779109424E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0977604925652713E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5071801301734808E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0293324798359436E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6426674465108704E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3297685175217566E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0765468516638066E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7160656470075537E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0572947485914028E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7145554954729505E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6277526255522616E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7477632108817716E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0354441182822711E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4586344071764188E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9915613602705662E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6133350211333664E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3070178273011379E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0590306409596906E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5802920324340448E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9527716917150428E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6343485432819307E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5655257352450462E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7013170306465781E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0000446571420980E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4318880242901741E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9716339672015692E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5980661238756966E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2960299500264227E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0509260128799269E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5209617139980764E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8968164512739349E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6017412930486898E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5383696800627149E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6861624863604447E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9920510513647969E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4277246879478298E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9714230248268905E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6037171590710386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2961853812498703E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0582645870726992E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4909856923331972E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    85.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   120.00000000000000     
+ Time for GETMDF =   120.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.609950749620715        2.3453789870091533        17.861441879155276        5.5560359970604951     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8163321427609969      LUMO=  -3.9649316739067570     
+ EGAP=   1.8514004688542398     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          14
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7526362801672040E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9767182338175129E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6687462576698859E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2567261495776147E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3917972545074431E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6116279022796505E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3498059585010971E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4636238048368906E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5576726717113640E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8986151009092733E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4170302955052172E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0634610614324025E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0258254788634353E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0909234998240969E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6481028350586762E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5662889261600661E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7506282271883009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1322022606296009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6607195903683980E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2993120048987450E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0208198917394107E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0513341306209796E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3728366497262101E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0606776766937145E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0305495709880290E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2186531707667498E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5764414138818026E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0667717044453582E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6610758182267205E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3372679333878423E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0781902061163251E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7045154828491178E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0355537340471841E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6924076119457823E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6098213335454830E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7577613265504795E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0750689650194118E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5150615712288271E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0561040414701637E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6802492475154196E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3726492542609492E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1210475336920211E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1534617885358216E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4723847443003422E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0990056782728175E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.9773261401320212E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0614447693876343E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3137564470209213E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.7034818605997657E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   2.2054409742899850E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7990450018601223E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4674644388534830E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1969506941156283E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   9.7627189665772107E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.9626032434276794E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4942892175068323E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2966561137068879E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.3198373766983877E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5231518813461093E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8733909696043725E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3480003497056146E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9201074064056911E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5701566713488546E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2839536100983651E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0498962810245871E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5849749531519137E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0196037871284034E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7396509767215775E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6929737873568911E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8370795429898408E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1371161224313937E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5648583257265045E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0969659342284785E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7144197173024622E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4015466565098222E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1457768067657526E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3664520584013644E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6573414276026597E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2599925243489452E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1164517067547877E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1825987118215835E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4188873954121846E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7944424552117653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2846058378434009E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8671508783540958E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5259016272750614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2473688748571021E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0197065414274675E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3317797106019498E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8121064344950355E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5707660706616480E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5488057764941914E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7182479317721118E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0366820169547282E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4843460622037128E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0297097336197112E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6564527527407336E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3533618670180658E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1097789354153065E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0327745283502736E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    82.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     21.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   118.00000000000000     
+ Time for GETMDF =   118.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.686771590638671        2.3782242186242653        17.836230433088293        5.5539495829127059     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8110050148531647      LUMO=  -3.9602201035765905     
+ EGAP=   1.8507849112765742     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          15
+ KON = 0 ...
+ Time get H   16.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2734690781073255E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8820079613111105E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.9075432715786071E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0786100816153628E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9494916898641357E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2487815414905512E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1103345149391437E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3525762971062818E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5970220595671343E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6807133716222342E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0460855021220414E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5702035178832841E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2113700147453610E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.3927950384320447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3181389851240120E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7275795451561251E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5016695222166447E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5519751366952512E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8126782173898413E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2345257697398146E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7804558731238096E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4224235972193355E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1390883491668724E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1412140434954381E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3496151227203654E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9189536018022793E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7737456844165749E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8550561003436457E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1166677958438527E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5221893267257656E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0428583229481490E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6558640651975765E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3430595088292918E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0899673289488376E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8500858852480491E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1890173725108752E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8419187798364192E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7488070531453985E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8613437580714560E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1405207312484862E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5548216153747916E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0787563026480882E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6916892786600357E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3769017670473005E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1208388805972191E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1250432210365773E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4297244245791205E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0499483978126989E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9268334523233648E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0125251121736483E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2681222728037085E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6619940363126204E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1684130824262127E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7664479434742475E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4390706293276878E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1724234139087741E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5522748599918827E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7830231148823259E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3417215923067261E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1675469459055989E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2109262743394993E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4315131847151292E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7964727200568973E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2790347387058318E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8573966809043441E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5138225117894422E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2338325916516624E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0056740995523228E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1971851528805928E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6817740229652145E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4466198218250383E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4400227938723447E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6194591768179407E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9506808107981897E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4054824798724894E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9611112733741720E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5989376489500273E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3036161039536864E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0628775637400167E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6663010101517557E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0660921558385326E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7623461557909650E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6981307733062749E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8315572936653552E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1244784537420855E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5479618415147343E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0775492437508092E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6945223002551302E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3818834965206861E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1271539257506902E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1882057517977955E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4977801745035322E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1121108174688743E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9840132021472527E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   4.0749625895841746E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3170133306725802E-012  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7113866707395573E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2044588376957108E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7975620991705910E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4660495040175192E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1954881529163686E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7144514654701197E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    87.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   123.00000000000000     
+ Time for GETMDF =   123.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.767537235066232        2.4129297210731311        17.809782649035924        5.5517154278530780     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.8053912593467443      LUMO=  -3.9552560366809097     
+ EGAP=   1.8501352226658345     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          16
+ KON = 0 ...
+ Time get H   16.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5333805648860777E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6241752464352182E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0970372584363552E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9066106711702631E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5372342830056738E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6739946099912917E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1241995219881673E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6965694793873496E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3764649065235481E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8324642069631487E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7856423413274989E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1130768888599771E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6427182030409604E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2827536661175198E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0058505624899183E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9178061904716657E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2549778739096062E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9575222736408797E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9408762926407270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1411324045160782E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5097326694534239E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0095850516876901E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6122079693148272E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2956208536585301E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0427780202104664E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4039988783590758E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7809611663527392E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4770419258831637E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4278781693440905E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5825447012305389E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9006226878180996E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3499412888927651E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9048293363743696E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5447552905722972E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2532647389873475E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0171468379782667E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2577788740323399E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7060248387651455E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4472228894208996E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4256888431792873E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5964308531255540E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9230647446976121E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3761459622129166E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9318300747972472E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5707965195232987E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2773827962053730E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0388862936583365E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4500054287062198E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8736079161801911E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5917604657729214E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5493140476970950E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7014766696152890E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0118531890721556E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4508753804219907E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9945060159010097E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6232128752236008E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3211157168235843E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0753001600249945E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7527045611324183E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1248862365536070E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8001065061930035E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7218765564238652E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8442887762002442E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1299586256139378E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5484787613549997E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0751226292858860E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6897659937953335E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3760379502514297E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1206039429723091E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1263308021893863E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4329153942898074E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0539151469640728E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9310311389660910E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0165692993809898E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2719005282899616E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6653435014623028E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1713597586625610E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7689738562864932E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4412404603092455E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1742762318078803E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5671137678721152E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7952977406425816E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3529514982008095E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1764370567752849E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2176484527089997E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4384162184153411E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8014479624971500E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2832735702138507E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8615331498494925E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5171863765317539E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2363332579923281E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0078049506034858E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2134299361769081E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6924243924404436E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4606319466188324E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4467762805311395E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6266545322405364E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9558577807620168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4146240562572530E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9767520953450912E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6070478281449141E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3108403251749223E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0668133043623129E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7041485130612273E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    88.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ Time for GETMDF   124.00000000000000     
+ Time for GETMDF =   124.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.852214018356442        2.4495035839482422        17.782117099998853        5.5493287827011564     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7994910867822735      LUMO=  -3.9500394540839707     
+ EGAP=   1.8494516326983028     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          17
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6526505443531292E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0472521076578811E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7115334838678820E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3594199407641643E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8761631258169551E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9312222529166423E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3217631317439249E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292470317145714E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5753580630834030E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765519258446965E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5330535267874552E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6558701705470256E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0246349438535205E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5617370546117115E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2163993233871295E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5483987999855913E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5416252574678211E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9853803468845612E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7679777638309773E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8090184197869803E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0495174303757366E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4454469682355651E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9634414512248455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5778869386640082E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2689087828254841E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0209514381021023E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2175570241815876E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6160797973502383E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3493642238056083E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3290042103238946E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5054153431079982E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8400399887384964E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3020502081250171E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8667489288803907E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5143155626118343E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2288180049058184E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.9743187609302453E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0982160055587116E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5764833434567294E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3417773437924865E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3396671167705847E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5261251885021494E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8655165618118872E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3289819395255762E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8931380740827564E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5390299101802896E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2512862490599019E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0174377584881711E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2736648088221898E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7285951144135936E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4724955900198324E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4512193597689986E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6207925435682853E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9454944150408835E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3963019013528708E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9496319003664553E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5863192981413476E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2907880209134248E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   1.0503761416202906E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5478956135531803E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.9566300497925226E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6619061661322689E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.6084004390323230E-009  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7511227457542873E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0534839101648004E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.4857230718211554E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0236395892325731E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6475396602544379E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3414056532212726E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0922125426304774E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.8936136233286334E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.2422268182492644E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.8977367434209782E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8031245647450760E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9117298289426117E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1860070137668117E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5950697146726043E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1137747108213034E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7218615422365247E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4027012884554324E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1427092605487132E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.3096752529220339E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5851880332322708E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.1809668494561265E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.0356940839435538E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.1031178454886685E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3440028524012178E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7256086276850056E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2205570715527756E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8097634502112214E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4756418309502806E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2023715356690445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7961638800825313E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9865003499435261E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5124572401487058E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3137494404609242E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3223202794706594E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5279557053513599E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8745894553594553E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3435697826812429E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9083623570281816E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5561996136170819E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2803091919977305E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0386136395368339E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4277029799295633E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    90.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   125.00000000000000     
+ Time for GETMDF =   126.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -29.940765794365934        2.4879538048801799        17.753253468006957        5.5467847179593992     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7933047762763641      LUMO=  -3.9445703887990522     
+ EGAP=   1.8487343874773119     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          18
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6220076416131990E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0359992809599206E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7017460645424354E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4002593676741864E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9384517457204939E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9991506103538281E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3872231323923678E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8216879489854136E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0922085952918046E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2170845908428021E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9027646915790193E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9628567317208088E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2776357820575299E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7691329286928514E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3857547699180905E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0927433725149704E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6622368644428960E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8946130323821464E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5048755110975733E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4057483945314502E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5324425015303973E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8360912648794923E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2793299610857076E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8332596424031067E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4753191383887199E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1877628629530790E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5655047829268369E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7052232005936361E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2077713143260382E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0019601733897190E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0307404058914642E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2483245204772970E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6179222623046172E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1099478701991359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7005946730819232E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3706974975047359E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1048226791210425E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9053862950549956E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1783004695902264E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7908037509601940E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7046542162032523E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8228174725762898E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1067077121971209E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5250674595689304E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0525646216018600E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6686607828830802E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3566986101221090E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1031633806446450E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9708806605415248E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2956984564775951E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9338076674464446E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8265103136380105E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9261309203730832E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1939427214133786E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5984774554288492E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1141694173110182E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7202394952953171E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3997966341605661E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1391168452945521E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2703859033704816E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5449000380700681E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1409314300320261E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9985130479157647E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0688591385062978E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3122905529481272E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6965569777104292E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1953990847478622E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7874924873595432E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.4554435434632751E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1851494230441517E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.6510677227712449E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8595963071137476E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4010063915986848E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2133475314519728E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2463033089745750E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4588032438165328E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8174818034187865E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2953128286928859E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8698798065486244E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5233969641315070E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2412049166243833E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0113676562895080E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2405526846685007E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7158167915692957E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4722226749959191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4610648508580653E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6349367960042400E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9624747099887827E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4141355581264179E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9682588892067088E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6041945549716274E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3078871319294194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0667133842900967E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6958218403765386E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0858874323675991E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7848170698093782E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7059023344786510E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8409275759931916E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1292746172084662E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5588420271560608E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0818902157770935E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6979750938617144E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3901102491331585E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1295409052536343E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2292840037089263E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    88.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     19.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   122.00000000000000     
+ Time for GETMDF =   122.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.033153837121802        2.5282882188005411        17.723212561532240        5.5440781335168730     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7868326836069377      LUMO=  -3.9388489335163421     
+ EGAP=   1.8479837500905956     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          19
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4452306164462136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3028051595749339E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0722843244838121E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0277989734323061E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7200052979032829E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.8726573259049140E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3153445381703932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4249150174108287E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8833316176908355E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1162013369743242E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8625610177267511E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9555541567827248E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2871237282817702E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7862342465302383E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4053833079064049E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1122028101140380E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8419374772330528E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0539715707029771E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6426691488198344E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5229304526994696E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6309725763628009E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9182845435071769E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3475100939363003E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8895866805257455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5217163635616870E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2258977509338465E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8784377395855216E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9617032071599425E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4177890204408783E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1738105864007622E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1712819325301354E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3632105156389258E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7118024037431354E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1866400485848203E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7632298399128388E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4218409196686821E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1465745997085719E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2461755052397621E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4564156826717465E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0132069679141864E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8494259252684913E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9109552818494819E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1541618183972275E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5438647921482982E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0516977228268729E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6547878534112215E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3392848963178494E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0891866719653365E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.8587085556035561E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   7.2056839495182601E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   5.8615852061016938E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7685756010551472E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8796691081977031E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1566910307923024E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5686212490327875E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0902470865280520E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7010787889404355E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3844571045140697E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1268392552388207E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.1721759076790477E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.4663762950066825E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0781883970406625E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9484035757885181E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0288561375945164E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2803735283692959E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6711083345176689E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1751325185448422E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7713506217376107E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4426124739230772E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1749403672212111E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5700058988512637E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.7953066224267786E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3500205094157991E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1729842631687006E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2143255551962966E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4336200549489604E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7976876371127446E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2795987320023414E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8575452287450389E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5137302522560958E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2335665822149622E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0053990973091231E-010  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          83
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1944118157650792E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6800565079461194E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4443782815383202E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          86
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4377279628804445E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6178282591947664E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9505620169345548E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4045987423448878E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          90
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9610646440071378E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5984213952435766E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3039125335012614E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0624945367965211E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6690654654830723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0711214661400845E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7618354531996374E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7054582452688010E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8368197508020785E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1332714200971168E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5520696667058473E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0842216841288064E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6948664693927640E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3872236692691331E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1330936189324348E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2359453418566773E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    86.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     21.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   122.00000000000000     
+ Time for GETMDF =   122.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.129336740080504        2.5705144232148416        17.692016332465844        5.5412037691306244     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7800752497006238      LUMO=  -3.9328752484988860     
+ EGAP=   1.8472000012017378     
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+ Inside MDON= 1 and RELAXME= 0 ...
+ LIBCALLS          20
+ KON = 0 ...
+ Time get H   15.000000000000000     
+ XBOON .GT. 0 .AND. CURRITER .GT. 1 .AND. SWITCH .NE. 0 ...
+ Doing XBO ...
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1387614565108395E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3988203278099185E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8812195788485724E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2763204154802050E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2408954968884398E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5633437176996168E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1126974720780947E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0749151223957760E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9673200422705186E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4824535678578137E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4153236394840469E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6337566802991930E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0513186982418219E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6105593461035461E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2725935514845688E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0105835647000738E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0562923287619270E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4415141086238137E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1620616199121727E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1438321286557667E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3307434443852202E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6797854630888907E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1576067794404352E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7381118831982789E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4007352641343118E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1291776556676680E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.1046423134066856E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3423170234843127E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9218143697581382E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7765524289200556E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8530333297259745E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1082255298464645E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5074883713838148E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0229194128695838E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6320338933617506E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3167071912789652E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0623258830388949E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5710559005747200E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.9154220816436407E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5797001974333682E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5020565808684410E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6326137564657301E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9311359250883129E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3651651925860051E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9085174307598152E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5400693231804041E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2427800322178939E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0029018282509128E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0934395185749963E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5315854724801170E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2712704423640844E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2542541489609675E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4601156273517120E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8159811926720124E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2919243503061182E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8655272326917327E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5185640189763205E-008  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2362139090171809E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   1.0064296618317314E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   8.1941093910131713E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6718813807042920E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
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+ SCF error (MAXDQ) =   5.4327867760051163E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.4240952012941648E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6029206285093096E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9343439900131330E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3899804357796484E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9467173428822093E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5857674062758065E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2918230929415131E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0524278115653374E-009  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.5744289446409994E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9862970963896487E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6925808511465448E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6387971242012327E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7802383445750820E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0807989492842580E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5108781720462048E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0465473760111763E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6681378500749133E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3598089321220641E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1085510287500711E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.0375817940469005E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.3680062051550976E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8983594957974219E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9939607177075231E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2569946739613442E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6561863819551945E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1664114946418067E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7664980589415791E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          91
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4414691662523182E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          92
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1755041384731157E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          93
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5889962636874770E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8207440523669902E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          95
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3860028376439004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          96
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2050586063501214E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          97
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2466030691912238E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          98
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4657832159723512E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          99
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8368418725222000E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         100
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3094859358252506E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         101
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8796075806903900E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         102
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5413226250871048E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         103
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   0.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    0.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2572165530855273E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         104
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0201839373280563E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         105
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2966966630237948E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    87.000000000000000     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     20.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   122.00000000000000     
+ Time for GETMDF =   122.00000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -30.229270313268373        2.6146396994579257        17.659687892461083        5.5381562157147517     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -5.7730330095148288      LUMO=  -3.9266495698409383     
+ EGAP=   1.8463834396738905     
diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1
new file mode 100644
index 0000000000..f1f72289e3
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1
@@ -0,0 +1,263 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI stand-alone mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+mdi             connect
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.003 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -50.539035     -50.539035     -120855.2     
+Loop time of 1.397e-06 on 1 procs for 0 steps with 6 atoms
+
+71.6% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.397e-06  |            |       |100.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.2uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       3uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 16.2, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -78.155679     -78.155679     -99931.431    
+Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms
+
+89.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.117e-06  |            |       |100.00
+
+Nlocal:              9 ave           9 max           9 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              3 ave           3 max           3 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.3uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       4uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  12 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -102.35713     -102.35713     -31036.168    
+Loop time of 1.466e-06 on 1 procs for 0 steps with 12 atoms
+
+136.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.466e-06  |            |       |100.00
+
+Nlocal:             12 ave          12 max          12 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              5 ave           5 max           5 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.4uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:02
diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2
new file mode 100644
index 0000000000..590fa8e18a
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2
@@ -0,0 +1,263 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI stand-alone mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+mdi             connect
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  2 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -50.539035     -50.539035     -120855.2     
+Loop time of 1.956e-06 on 2 procs for 0 steps with 6 atoms
+
+127.8% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.956e-06  |            |       |100.00
+
+Nlocal:              3 ave           6 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:              1 ave           2 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.2uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       3uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  2 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 16.2, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.234 | 5.236 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -78.155679     -78.155679     -99931.431    
+Loop time of 2.375e-06 on 2 procs for 0 steps with 9 atoms
+
+147.4% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.375e-06  |            |       |100.00
+
+Nlocal:            4.5 ave           9 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Nghost:            1.5 ave           3 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.3uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       4uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16)
+  1 by 2 by 1 MPI processor grid
+  reading atoms ...
+  12 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  timestep        0.001
+
+  fix             1 all mdi/qm virial yes elements 92 8 connect no
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  run             0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -102.35713     -102.35713     -31036.168    
+Loop time of 2.4445e-06 on 2 procs for 0 steps with 12 atoms
+
+122.7% CPU use with 2 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 2.444e-06  |            |       |100.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+Nghost:            2.5 ave           4 max           1 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:              0 ave           0 max           0 min
+Histogram: 2 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.mpi.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.mpi.4uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+mdi             exit
+Total wall time: 0:00:08
diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.plugin b/examples/QM/LATTE/log.8Sep22.series.lammps.plugin
new file mode 100644
index 0000000000..374518d018
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.lammps.plugin
@@ -0,0 +1,256 @@
+LAMMPS (23 Jun 2022)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+# Series of single-point calcs of 2,3,4 UO2 molecules
+# with LATTE in MDI plugin mode
+
+variable        files index 2uo2 3uo2 4uo2
+
+label LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       2uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  6 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.004 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -50.539035     -50.539035     -120855.2     
+Loop time of 1.396e-06 on 1 procs for 0 steps with 6 atoms
+
+143.3% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.396e-06  |            |       |100.00
+
+Nlocal:              6 ave           6 max           6 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              2 ave           2 max           2 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.plugin.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.plugin.2uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       3uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  9 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.002 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 16.2, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -78.155679     -78.155679     -99931.431    
+Loop time of 1.117e-06 on 1 procs for 0 steps with 9 atoms
+
+89.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.117e-06  |            |       |100.00
+
+Nlocal:              9 ave           9 max           9 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              3 ave           3 max           3 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.plugin.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.plugin.3uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+
+  units           metal
+  atom_style      full
+  atom_modify     sort 0 0.0
+
+  read_data       ${files}.lmp
+  read_data       4uo2.lmp
+Reading data file ...
+  triclinic box = (0 0 0) to (10.8 10.8 5.4) with tilt (6.6130927e-16 3.3065464e-16 3.3065464e-16)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  12 atoms
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0       
+  special bond factors coul:  0        0        0       
+     0 = max # of 1-2 neighbors
+     0 = max # of 1-3 neighbors
+     0 = max # of 1-4 neighbors
+     1 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.001 seconds
+
+  neighbor        0.3 bin
+  neigh_modify    every 1 delay 0 check yes
+
+  fix             1 all mdi/qm virial yes elements 92 8
+
+  thermo_style    custom step temp pe etotal press
+  thermo          1
+
+  mdi             plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK"                   command "run 0"
+run 0
+WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 0
+  ghost atom cutoff = 0
+  binsize = 10.8, bins = 1 1 1
+  0 neighbor lists, perpetual/occasional/extra = 0 0 0
+WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:210)
+Per MPI rank memory allocation (min/avg/max) = 5.238 | 5.238 | 5.238 Mbytes
+   Step          Temp          PotEng         TotEng         Press     
+         0   0             -102.35713     -102.35713     -31036.168    
+Loop time of 1.048e-06 on 1 procs for 0 steps with 12 atoms
+
+190.8% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.048e-06  |            |       |100.00
+
+Nlocal:             12 ave          12 max          12 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:              5 ave           5 max           5 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:              0 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0
+Ave special neighs/atom = 0
+Neighbor list builds = 0
+Dangerous builds = 0
+
+  write_dump      all custom dump.series.plugin.${files}                   id type x y z fx fy fz modify sort id
+  write_dump      all custom dump.series.plugin.4uo2                   id type x y z fx fy fz modify sort id
+
+  clear
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
+  using 1 OpenMP thread(s) per MPI task
+
+next            files
+
+jump            SELF LOOP
+Total wall time: 0:00:01
diff --git a/examples/QM/LATTE/log.8Sep22.series.latte.1 b/examples/QM/LATTE/log.8Sep22.series.latte.1
new file mode 100644
index 0000000000..a8bf62acb9
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.latte.1
@@ -0,0 +1,3209 @@
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:18  on  9/ 8/2022
+ Lattice vectors:
+ a=   16.199993550640635        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   2.6999989251067720        1.6532725206666514E-016   2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   63.0000000    
+ Number of occupied orbitals   27.000000000000000     
+ Number of electrons   54.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+#WARNING! Eigenvalue of S < 0!
+ Time get H   38.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   1.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   0.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   12.453881198982037       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4449478387232384       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4257439629866226       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4373812631088310       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7765075426718644       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2135002498358158       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7695632875921583       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4236823197329458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1530472733118919       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.93951071024846100       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.76953176167774306       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.63311642948136249       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.52284739800170921       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.43315879508242006       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.35982183942259538       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.29958409661603325       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.24991543258704518       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.20882725332514673       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.17474223254625487       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.14639914162015466       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.12278237774130440       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.10306909864181946       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6589077354675359E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2793868884668989E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1232881392002225E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1534629503836360E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3391921798902278E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6550067072261605E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0797419920219449E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5957755574853136E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1884086959373272E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8453627331180167E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5563669024492688E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3128199207496083E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1075111783004576E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3439038141400754E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8837674441853967E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6520058725159092E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6127157508907288E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7356892742838053E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9954979193990159E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3707267286970932E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8433336251592056E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3981127627077381E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0222445851365567E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7049182606900803E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4370146066988720E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2108396318577519E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0199004776085818E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5871690898708941E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2266263674780618E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.0783169033507001E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1092584302381283E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2915973794488416E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6018090626210864E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   3.0200232060972887E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5294550392174209E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          58
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1159253019442659E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          59
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7674551994395493E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4739245151207392E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          61
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2267830042955730E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0188067155136871E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          63
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4389221305380957E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1864648566742915E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          65
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0350922078809006E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8505654880323128E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6408992216392413E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6004236545190729E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5173758591673412E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.3919682990419844E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2335201138362670E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0497743291486614E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8471474335973781E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6309402729003430E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4055161715814712E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1744513658590350E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9406619724367005E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          78
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7065111610299368E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          79
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4738995423297965E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          80
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2443413870562061E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0190288682583351E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          82
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7988861694769902E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5846150389827756E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3767331123212294E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          85
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1756061272546496E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9814749858813059E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          87
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7944784643362262E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          88
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6146722369401196E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          89
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4420448191463393E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2765308852544806E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1180223822091513E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9663777979638262E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8214298581019648E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          94
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6829919045456840E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5508631784743052E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4248331661702593E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3046851650665445E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1901992012129945E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0811543907650609E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9773308422177394E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8785111875585514E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7844817764123277E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6950336192755877E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6099631001131876E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5290725066230415E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4521704201131413E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3790719611606050E-005  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3095989551459297E-005  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2435799994325869E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1808504679855503E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1212524671178059E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0646347353704400E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0108525288043957E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.5976746039561078E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.1124733352376808E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6516594898222721E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2140291980392632E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7984345839832159E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.4037817379135618E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0290286166008187E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6731829896360395E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.3353003633137561E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0144819616914091E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7098727314075504E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4206594511940764E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1460687672255645E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8853654465164098E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6378506133315511E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4028599934797796E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1797623373529547E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         131
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9679578174300900E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7668765738851917E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         133
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5759771708221422E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3947453328408983E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2226925265055328E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.0593547594159887E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9042913608501308E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7570838003754261E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6173346360236494E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4846664407052188E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3587208402009452E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2391574816538196E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1256532632962788E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0179013390242417E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9156103753248388E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8185038088702754E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7263189949767721E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6388066271799673E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5557299506419042E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4768642350171390E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4019961275257842E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3309230428859564E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2634526579402561E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1994023928485475E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1385989487910919E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0808777419768489E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0260825514807337E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7406508969832828E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2468456103222962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7780729718378581E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.3330642075551964E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9106147543583916E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5095811469250151E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.1288776493094730E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.7674739367973302E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4243913533434949E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   6.0987014560698327E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7895223459780709E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4960172912732475E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2173915310316232E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.9528907819507140E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.7017990023601186E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4634365237161688E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2371579933586645E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0223507935532865E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.8184333783775060E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.6248538182181989E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.4410878779755905E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2666381821755408E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.1010322965041581E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9438219384392283E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7945815606056357E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4209698906419987E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3489321404325239E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         197
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2805463478482437E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         198
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2156276019137380E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         199
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1539998878706825E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         200
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0954965357079516E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         201
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0399591099385930E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         202
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8723707098180569E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         203
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3718799054620661E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         204
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.8967609390699920E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         205
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4457291715800409E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         206
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.0175632355405924E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         207
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6111021596325656E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         208
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2252496874369854E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         209
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8589557367104703E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         210
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5112337632733386E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         211
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1811386342647268E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         212
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8677784076088813E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         213
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5703039625321082E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         214
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.2879112533155137E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         215
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0198340928453433E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         216
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7653476387132798E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         217
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5237626200567149E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         218
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2944259925903339E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         219
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.0767141329389744E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         220
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8700400772917476E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         221
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6738445174933076E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         222
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4875948906609722E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         223
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3107863339765231E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         224
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1429420510598050E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         225
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9836066506305770E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         226
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8323490552928376E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         227
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6887606474623738E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         228
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5524506064300567E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         229
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4230507822409209E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         230
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3002108662240062E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         231
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1835990016150220E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         232
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0728991190210877E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         233
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9678121243593694E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         234
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8680518576452698E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         235
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7733473467451688E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         236
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6834458160808197E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         237
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5981018175459383E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         238
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5170839251510415E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         239
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4401729808710684E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         240
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3671631493572534E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         241
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2978526031659499E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         242
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2320562681189529E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         243
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1695958312962773E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         244
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1103007402368803E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         245
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0540132322489626E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         246
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0005781758692933E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         247
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4985328491503651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         248
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.0169961497466034E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         249
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5598722554536266E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         250
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1259224904428606E-009  SCF Tol =   9.9999999999999998E-013
+ # WARNING - the SCF procedure has not converged
+ # to the tolerances defined in TBparam/control.in
+ # Continuing anyway, but be very careful... 
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    683.00000000000000     
+ Doing XBO ...
+ RESIDUE=  0.98244053480015747     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     40.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   761.00000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -47.023784222402710        4.6131731895515546        26.932297894541616        8.8128005003688745     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -7.4093576649023412      LUMO=  -5.8071188897935277     
+ EGAP=   1.6022387751088134     
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:18  on  9/ 8/2022
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   6.6130900826666056E-016   10.799995700427090        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   5.3999978502135448        8.0999967753203173        2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   84.0000000    
+ Number of occupied orbitals   36.000000000000000     
+ Number of electrons   72.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+ Time get H   23.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   2.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   0.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   20.368074248021362       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   12.513350295972904       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   10.446431652343842       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   7.0531779884965102       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7113220799851714       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1078300025722663       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1809136393264730       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6101480403557502       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2300058161158001       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.96258548749112216       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.76702173986956379       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.61981015851032528       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.50647404547650132       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.41762944842406458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.34694824562792315       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.29002491276008402       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.24370981790484136       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.20569943356355758       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.17427544040246135       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.14813369058330217       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.12626921781571987       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.10789718037454321       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2397397367701917E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.9274709433721169E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8130161850120219E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8742889275676502E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1183741853561004E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4606018727666563E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8880082294190821E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3893964086581962E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9550828341010527E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5766827833547667E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2469285823723983E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9595149940235035E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7089673624502089E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4905288677610207E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3000638873840509E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1339749800873600E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8913143016911009E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.6280763230683899E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.5262987750734922E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5653033022439189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7270717570879759E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9959007305420133E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.3581017934027910E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8017411872934836E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3164136130040545E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8930455295375079E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5237240238078495E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2015478595177607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9204977807620871E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6753235439396219E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4614454929123832E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          54
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2748687848287421E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          55
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1121086256262736E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          56
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.7012509113580947E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          57
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.4626629687323263E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   7.3821884115299330E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.4396458689619518E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          60
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.6174296783184641E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.9001811123172700E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          62
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2745015999889890E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.7287025676435714E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          64
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.2525872150501733E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8372601477955062E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4749613042451823E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1589210748662602E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8832339102448081E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6427480550507134E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4329693523285059E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2499773205354447E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0903519399951822E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.5110977991419432E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2964827574860678E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2369711728748065E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.3127583971644974E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.5065682569410690E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.8033303020944551E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1898982384713790E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6548042899875455E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1880449186671989E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7808938961149110E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4257392252868826E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1159408903126398E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8457067485266876E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6099842856442947E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4043661740736901E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2250078947895204E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0685558674450313E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.3208477045525484E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.1304285560745981E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.0920423840270530E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.1862729447970111E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.3961835450033746E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7070004557392409E-006  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1058366455626327E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.5814508868581285E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1240375857333191E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7250433852765710E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3770073387385793E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0734213104223187E-006  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8086083592994129E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5776165548375687E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3761263927269951E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2003700474716439E-006  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.0470608747814580E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.1333200435972373E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.9668270080990311E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.9493159904343571E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0617596675527352E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.2875602696289548E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.6122403618564789E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0231710707328006E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.5093368178085171E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0611286272463900E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6701650213123429E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.3291346618048436E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         118
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.0316602500347614E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         119
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7721788403424199E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         120
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5458381164012991E-007  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         121
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3484053706935839E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1761884821659407E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0259668725698390E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.9493138677454454E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.8063170816378147E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.8093008454006565E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.9396246365750471E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.1810210122127387E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.5193062181425603E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.9421046205134758E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.4386231306804405E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9994448702552745E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.6163590960415206E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2821997514022030E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9907196446844466E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7364669702146784E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5146865095516659E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3212321681166372E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1524862508771605E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0052910059954456E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.7689577821237208E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.6490002109963484E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.6720790004026753E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.8199263186509143E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.0765983639067258E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.4282324473954304E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.8626543075181985E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.3693247081245659E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.9390010425345281E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.5636329725742257E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.2362030005496081E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.9505990156432063E-009  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.7014676334525802E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4841657902664451E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2945998717484031E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.1292552448693982E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.8503338819000419E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.5921980641501250E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.4948902639704329E-010  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.5375982405413424E-010  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.7026061650589099E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   4.9742210350700589E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.3389569714946674E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7848002509832668E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.3014357914140646E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8798219364745137E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5119384350347218E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1911117364936672E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9113988170005314E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6671919400579327E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4542644866111232E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2685552608360240E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1064349436651355E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6519792158744622E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.4199314187571872E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.3441697168163955E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4054317405748407E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5880633453853079E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8743564740050260E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2514769482693282E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7089553650559992E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2347680090083486E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         183
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.8216762260058204E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         184
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4616531035803746E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         185
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1473489653089928E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         186
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8736234785876604E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         187
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6336487718149328E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         188
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.4248602298039259E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         189
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2432166407450040E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         190
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0841216813162191E-011  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         191
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.4526608762635078E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         192
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   8.2481799168476755E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         193
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   7.2006844931138403E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         194
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   6.2793104049774229E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         195
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   5.4767301804758972E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         196
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.7786219425915988E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         197
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.1682213236526877E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         198
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.6374236955794004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         199
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   3.1654678878112463E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         200
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.7633451082920146E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         201
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.4089619188316647E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         202
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   2.1042056985720592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         203
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.8341994589832211E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         204
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.5977219547380628E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         205
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.3996581671449349E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         206
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.2221335055073723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         207
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0589307208874743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         208
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   9.2870156009894345E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    1029.0000000000000     
+ Doing XBO ...
+ RESIDUE=  0.86889154817299519     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     28.000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ Time for GETMDF   1080.0000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -57.413349003576705        3.9229873180935666        38.788288976830600        10.078517633103100     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -3.3677358953713488      LUMO=  -3.3573446794907826     
+ EGAP=   1.0391215880566129E-002
diff --git a/examples/QM/LATTE/log.8Sep22.series.latte.2 b/examples/QM/LATTE/log.8Sep22.series.latte.2
new file mode 100644
index 0000000000..cc981d54e1
--- /dev/null
+++ b/examples/QM/LATTE/log.8Sep22.series.latte.2
@@ -0,0 +1,3209 @@
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:20  on  9/ 8/2022
+ Lattice vectors:
+ a=   16.199993550640635        0.0000000000000000        0.0000000000000000     
+ b=   3.3065450413333028E-016   5.3999978502135448        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   2.6999989251067720        1.6532725206666514E-016   2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   63.0000000    
+ Number of occupied orbitals   27.000000000000000     
+ Number of electrons   54.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+#WARNING! Eigenvalue of S < 0!
+ Time get H   17.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   1.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   2.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   12.453881198982037       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4449478387232384       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4257439629866226       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4373812631088310       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7765075426718644       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2135002498358158       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7695632875921583       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4236823197329458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1530472733118919       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.93951071024846100       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.76953176167774306       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =  0.63311642948136249       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.52284739800170921       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.43315879508242006       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =  0.35982183942259538       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =  0.29958409661603325       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.24991543258704518       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.20882725332514673       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.17474223254625487       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.14639914162015466       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.12278237774130440       SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =  0.10306909864181946       SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.6589077354675359E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2793868884668989E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1232881392002225E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1534629503836360E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3391921798902278E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6550067072261605E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.0797419920219449E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5957755574853136E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1884086959373272E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8453627331180167E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5563669024492688E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3128199207496083E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1075111783004576E-002  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.3439038141400754E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.8837674441853967E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6520058725159092E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.6127157508907288E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7356892742838053E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9954979193990159E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3707267286970932E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8433336251592056E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3981127627077381E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0222445851365567E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7049182606900803E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4370146066988720E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2108396318577519E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0199004776085818E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   8.5871690898708941E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.2266263674780618E-004  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0783169033507001E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1092584302381283E-004  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2915973794488416E-004  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6018090626210864E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
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+ SCF error (MAXDQ) =   3.0200232060972887E-004  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5294550392174209E-004  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1159253019442659E-004  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7674551994395493E-004  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4739245151207392E-004  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2267830042955730E-004  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0188067155136871E-004  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.4389221305380957E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.1864648566742915E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.0350922078809006E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.8505654880323128E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.6408992216392413E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.6004236545190729E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.5173758591673412E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.3919682990419844E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.2335201138362670E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0497743291486614E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8471474335973781E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6309402729003430E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4055161715814712E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.1744513658590350E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.9406619724367005E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4738995423297965E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =   5.2443413870562061E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0190288682583351E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7988861694769902E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5846150389827756E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3767331123212294E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1756061272546496E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.9814749858813059E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7944784643362262E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6146722369401196E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4420448191463393E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2765308852544806E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1180223822091513E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9663777979638262E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8214298581019648E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6829919045456840E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5508631784743052E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4248331661702593E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3046851650665445E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1901992012129945E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0811543907650609E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9773308422177394E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8785111875585514E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7844817764123277E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6950336192755877E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6099631001131876E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5290725066230415E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4521704201131413E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3790719611606050E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3095989551459297E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2435799994325869E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1808504679855503E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1212524671178059E-005  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0646347353704400E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0108525288043957E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5976746039561078E-006  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1124733352376808E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.6516594898222721E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.2140291980392632E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.7984345839832159E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.4037817379135618E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.0290286166008187E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.6731829896360395E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.3353003633137561E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.0144819616914091E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.7098727314075504E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.4206594511940764E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1460687672255645E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8853654465164098E-006  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.4028599934797796E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9156103753248388E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8185038088702754E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7263189949767721E-006  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         148
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6388066271799673E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5557299506419042E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4768642350171390E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4019961275257842E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3309230428859564E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.2634526579402561E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1994023928485475E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1385989487910919E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0808777419768489E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0260825514807337E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   9.7406508969832828E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2468456103222962E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7780729718378581E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.3330642075551964E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.9106147543583916E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5095811469250151E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.1288776493094730E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   6.7674739367973302E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.4243913533434949E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.0987014560698327E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7895223459780709E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.4960172912732475E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2173915310316232E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9528907819507140E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7017990023601186E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4634365237161688E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   4.2371579933586645E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0223507935532865E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8184333783775060E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6248538182181989E-007  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4410878779755905E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2666381821755408E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1010322965041581E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.9438219384392283E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.7945815606056357E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6529070784597764E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5184149354817720E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3907409607559771E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.2695396351135599E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1544826900310454E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0452587201624794E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9415719376691953E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.8431416404229850E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7497014515033271E-007  SCF Tol =   9.9999999999999998E-013
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+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.6609983333193412E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5767919991915846E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4968546990790088E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4209698906419987E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3489321404325239E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2805463478482437E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0399591099385930E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.8723707098180569E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.3718799054620661E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.0175632355405924E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.2252496874369854E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8589557367104703E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.5112337632733386E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         211
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1811386342647268E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         212
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8677784076088813E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         213
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5703039625321082E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         214
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2879112533155137E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         215
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0198340928453433E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         216
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.7653476387132798E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         217
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.5237626200567149E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         218
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2944259925903339E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         219
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.0767141329389744E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         220
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8700400772917476E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         221
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6738445174933076E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         222
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4875948906609722E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         223
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3107863339765231E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         224
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1429420510598050E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         225
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9836066506305770E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         226
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8323490552928376E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         227
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6887606474623738E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         228
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.5524506064300567E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         229
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   2.4230507822409209E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         230
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3002108662240062E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         231
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1835990016150220E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         232
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0728991190210877E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         233
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9678121243593694E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         234
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8680518576452698E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         235
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7733473467451688E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         236
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6834458160808197E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         237
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5981018175459383E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         238
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5170839251510415E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         239
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4401729808710684E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         240
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3671631493572534E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         241
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2978526031659499E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         242
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2320562681189529E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         243
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1695958312962773E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         244
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.1103007402368803E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         245
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0540132322489626E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         246
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    0.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0005781758692933E-008  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         247
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.4985328491503651E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         248
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   1.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    1.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.0169961497466034E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         249
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5598722554536266E-009  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         250
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1259224904428606E-009  SCF Tol =   9.9999999999999998E-013
+ # WARNING - the SCF procedure has not converged
+ # to the tolerances defined in TBparam/control.in
+ # Continuing anyway, but be very careful... 
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    3264.0000000000000     
+ Doing XBO ...
+ RESIDUE=  0.98244053480015747     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     24.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   3309.0000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -47.023784222402710        4.6131731895515546        26.932297894541616        8.8128005003688745     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -7.4093576649023412      LUMO=  -5.8071188897935277     
+ EGAP=   1.6022387751088134     
+  
+ # WARNING: variable JOBNAME= is missing. I will use a default value instead ...
+ # WARNING: variable COORDSFILE= is missing. I will use a default value instead ...
+ # WARNING: variable OUTFILE= is missing. I will use a default value instead ...
+ # WARNING: variable VERBOSE= is missing. I will use a default value instead ...
+ # WARNING: variable MIXER= is missing. I will use a default value instead ...
+ # WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
+ # WARNING: variable FREEZE= is missing. I will use a default value instead ...
+ # WARNING: variable xControl= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELSCHEME= is missing. I will use a default value instead ...
+ # WARNING: variable PLUSDON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPHON= is missing. I will use a default value instead ...
+ # WARNING: variable GRAPH_NPARTS= is missing. I will use a default value instead ...
+ # WARNING: variable KERNELTOL= is missing. I will use a default value instead ...
+ # WARNING: variable S_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable P_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable D_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable F_DFTB_U= is missing. I will use a default value instead ...
+ # WARNING: variable MAGNETIC= is missing. I will use a default value instead ...
+ # WARNING: variable LIBINIT= is missing. I will use a default value instead ...
+ # WARNING: variable STOPATMAXSCF= is missing. I will use a default value instead ...
+ # WARNING: variable DOKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable DFTBU= is missing. I will use a default value instead ...
+ # WARNING: variable FAILSAFE= is missing. I will use a default value instead ...
+ # WARNING: variable READKERNEL= is missing. I will use a default value instead ...
+ # WARNING: variable SAVEKERNEL= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  CONTROL{                                          
+ #    XCONTROL=           1
+ #    DEBUGON=           0
+ #    FERMIM=           6
+ #    CGORLIB=           1
+ #    NORECS=           5
+ #    ENTROPYKIND=           1
+ #    PPOTON=           2
+ #    VDWON=           0
+ #    SPINON=           0
+ #    ELECTRO=           1
+ #    ELECMETH=           0
+ #    MAXSCF=         250
+ #    MINSP2ITER=          22
+ #    FULLQCONV=           1
+ #    QITER=           0
+ #    ORDERNMOL=           0
+ #    SPARSEON=           0
+ #    THRESHOLDON=           1
+ #    FILLINSTOP=         100
+ #    BLKSZ=           4
+ #    MSPARSE=        3000
+ #    LCNON=           0
+ #    LCNITER=           4
+ #    RELAX=           0
+ #    MAXITER=         100
+ #    MDON=           1
+ #    PBCON=           1
+ #    RESTART=           0
+ #    CHARGE=           0
+ #    XBO=           1
+ #    XBODISON=           1
+ #    XBODISORDER=           5
+ #    NGPU=           2
+ #    KON=           0
+ #    COMPFORCE=           1
+ #    DOSFIT=           0
+ #    INTS2FIT=           1
+ #    NFITSTEP=        5000
+ #    QFIT=           0
+ #    PPFITON=           0
+ #    ALLFITON=           0
+ #    PPSTEP=         500
+ #    BISTEP=         500
+ #    PP2FIT=           2
+ #    BINT2FIT=           6
+ #    PPNMOL=          10
+ #    PPNGEOM=         200
+ #    PARREP=           0
+ #    VERBOSE=           1
+ #    MIXER=           0
+ #    RESTARTLIB=           0
+ #    FREEZE=           0
+ #    xControl=          -1
+ #    KERNELSCHEME=           0
+ #    PLUSDON=           0
+ #    GRAPHON=           0
+ #    GRAPH_NPARTS=           4
+ #    CGTOL=   9.9999999999999995E-007
+ #    KBT=   1.0000000000000000     
+ #    SPINTOL=   1.0000000000000000E-004
+ #    ELEC_ETOL=   1.0000000000000000E-003
+ #    ELEC_QTOL=   9.9999999999999998E-013
+ #    COULACC=   9.9999999999999995E-007
+ #    COULCUT=  -500.00000000000000     
+ #    COULR1=   500.00000000000000     
+ #    BREAKTOL=   9.9999999999999998E-013
+ #    QMIX=   5.0000000000000003E-002
+ #    SPINMIX=  0.25000000000000000     
+ #    MDMIX=  0.25000000000000000     
+ #    NUMTHRESH=   9.9999999999999995E-007
+ #    CHTOL=   1.0000000000000000E-002
+ #    SKIN=   1.0000000000000000     
+ #    RLXFTOL=   1.0000000000000000E-003
+ #    BETA=   1000.0000000000000     
+ #    MCSIGMA=  0.20000000000000001     
+ #    PPBETA=   1000.0000000000000     
+ #    PPSIGMA=   1.0000000000000000E-002
+ #    ER=   1.0000000000000000     
+ #    KERNELTOL=  0.10000000149011612     
+ #    S_DFTB_U=   0.0000000000000000     
+ #    P_DFTB_U=   0.0000000000000000     
+ #    D_DFTB_U=   0.0000000000000000     
+ #    F_DFTB_U=   0.0000000000000000     
+ #    MAGNETIC=   0.0000000000000000     
+ #    JOBNAME=MyJob                                                                                               
+ #    BASISTYPE=NONORTHO                                                                                            
+ #    SP2CONV=REL                                                                                                 
+ #    RELAXTYPE=SD                                                                                                  
+ #    PARAMPATH=./                                                                                                  
+ #    COORDSFILE=./bl/inputblock.dat                                                                                 
+ #    SCLTYPE=TABLE                                                                                               
+ #    OUTFILE=log.latte                                                                                           
+ #    LIBINIT= F
+ #    STOPATMAXSCF= F
+ #    DOKERNEL= F
+ #    DFTBU= F
+ #    FAILSAFE= F
+ #    READKERNEL= F
+ #    SAVEKERNEL= F
+ #  }                                                 
+  
+ # The log file for latte_lib
+ 
+ # LATTE started at : 11:20  on  9/ 8/2022
+ Lattice vectors:
+ a=   10.799995700427090        0.0000000000000000        0.0000000000000000     
+ b=   6.6130900826666056E-016   10.799995700427090        0.0000000000000000     
+ c=   3.3065450413333028E-016   3.3065450413333028E-016   5.3999978502135448     
+ 
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+   238.05078000000000     
+   15.994915000000001     
+   15.994915000000001     
+ #FYI: d or f orbitals detected so we're using the
+ #slower, general SK expansions
+ COORDINATE LATTE JUST BEFORE ATOM 4   5.3999978502135448        8.0999967753203173        2.6999989251067724     
+ Reading ppots from file (if PPOTON >= 1) ...
+ Getting rho0 ...
+ 
+ Number of orbitals   84.0000000    
+ Number of occupied orbitals   36.000000000000000     
+ Number of electrons   72.000000000000000     
+ 
+ End of INITIALIZATION
+ Inside MDON= 1 and RELAXME= 0 ...
+ Allocating nonorthogonal arrays ...
+ Allocating XLBO arrays ...
+ Allocating COULOMB arrays ...
+ Starting timers ...
+ Setting up TBMD ...
+  
+ # WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
+ # WARNING: variable DUMMY= is missing. I will use a default value instead ...
+  
+  
+ ############### PARAMETERS USED FOR THIS RUN ################
+ #  MDCONTROL{                                        
+ #    MAXITER=        2000
+ #    UDNEIGH=           1
+ #    DUMPFREQ=         250
+ #    RSFREQ=         500
+ #    WRTFREQ=           1
+ #    TOINITTEMP5=           1
+ #    THERMPER=         500
+ #    THERMRUN=       50000
+ #    NVTON=           0
+ #    NPTON=           0
+ #    AVEPER=        1000
+ #    SEED=          54
+ #    SHOCKON=           0
+ #    SHOCKSTART=      100000
+ #    SHOCKDIR=           1
+ #    MDADAPT=           0
+ #    GETHUG=           0
+ #    RSLEVEL=           0
+ #    DT=  0.50000000000000000     
+ #    TEMPERATURE=   1.0000000000000000E-010
+ #    FRICTION=   1000.0000000000000     
+ #    PTARGET=   0.0000000000000000     
+ #    UPARTICLE=   500.00000000000000     
+ #    USHOCK=  -4590.0000000000000     
+ #    C0=   1300.0000000000000     
+ #    E0=  -795.72500000000002     
+ #    V0=   896.98486400000002     
+ #    P0=   8.3149000000000001E-002
+ #    RNDIST=GAUSSIAN                                                                                            
+ #    SEEDINIT=UNIFORM                                                                                             
+ #    NPTTYPE=ISO                                                                                                 
+ #    DUMMY= F
+ #  }                                                 
+  
+ Getting MD forces ...
+ KON = 0 ...
+ Time get H   14.000000000000000     
+ Time for GETMDF-PROPCHEMPOT XBO GETDELTASPIN   0.0000000000000000     
+ Doing QCONSISTENCY ...
+ Time to getrho   3.0000000000000000     
+ In GETDELTAQ ...
+ Time getdeltaq   2.0000000000000000     
+ SCF ITER =           1
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   20.368074248021362       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           2
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   12.513350295972904       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           3
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   10.446431652343842       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           4
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0531779884965102       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           5
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7113220799851714       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           6
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1078300025722663       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           7
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1809136393264730       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           8
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6101480403557502       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =           9
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2300058161158001       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          10
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.96258548749112216       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          11
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.76702173986956379       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          12
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.61981015851032528       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          13
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ SCF error (MAXDQ) =  0.50647404547650132       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          14
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.41762944842406458       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          15
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.34694824562792315       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          16
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.29002491276008402       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          17
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.24370981790484136       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          18
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.20569943356355758       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          19
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.17427544040246135       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          20
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.14813369058330217       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          21
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =  0.12626921781571987       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          22
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =  0.10789718037454321       SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          23
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2397397367701917E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          24
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.9274709433721169E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          25
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.8130161850120219E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          26
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8742889275676502E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          27
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.1183741853561004E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          28
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.4606018727666563E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          29
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8880082294190821E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          30
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3893964086581962E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          31
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9550828341010527E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          32
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5766827833547667E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          33
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2469285823723983E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          34
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9595149940235035E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          35
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.7089673624502089E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          36
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4905288677610207E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          37
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3000638873840509E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          38
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1339749800873600E-002  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          39
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8913143016911009E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          40
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.6280763230683899E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          41
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.5262987750734922E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          42
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5653033022439189E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          43
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   5.7270717570879759E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          44
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9959007305420133E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          45
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.3581017934027910E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          46
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8017411872934836E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          47
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.3164136130040545E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          48
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8930455295375079E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          49
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5237240238078495E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          50
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2015478595177607E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          51
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9204977807620871E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          52
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6753235439396219E-003  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          53
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.4614454929123832E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2748687848287421E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1121086256262736E-003  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.7012509113580947E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   8.4626629687323263E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   7.3821884115299330E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   6.4396458689619518E-004  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.6174296783184641E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9001811123172700E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.2745015999889890E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.7287025676435714E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.2525872150501733E-004  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8372601477955062E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          66
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4749613042451823E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          67
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1589210748662602E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          68
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8832339102448081E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          69
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6427480550507134E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          70
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4329693523285059E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          71
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2499773205354447E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          72
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0903519399951822E-004  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          73
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.5110977991419432E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          74
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.2964827574860678E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          75
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   7.2369711728748065E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          76
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.3127583971644974E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          77
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.5065682569410690E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.8033303020944551E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1898982384713790E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.6548042899875455E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          81
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1880449186671989E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7808938961149110E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4257392252868826E-005  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =          84
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1159408903126398E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   1.8457067485266876E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.6099842856442947E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4043661740736901E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2250078947895204E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0685558674450313E-005  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.3208477045525484E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.1304285560745981E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.0920423840270530E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.1862729447970111E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.3961835450033746E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.7070004557392409E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1058366455626327E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.5814508868581285E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   3.1240375857333191E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7250433852765710E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.3770073387385793E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.0734213104223187E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8086083592994129E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5776165548375687E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3761263927269951E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   2.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    2.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2003700474716439E-006  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0470608747814580E-006  SCF Tol =   9.9999999999999998E-013
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+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.1333200435972373E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.9668270080990311E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.9493159904343571E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   6.0617596675527352E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.2875602696289548E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ SCF error (MAXDQ) =   4.6122403618564789E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.0231710707328006E-007  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   3.5093368178085171E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.0611286272463900E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.6701650213123429E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.3291346618048436E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.0316602500347614E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.7721788403424199E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.5458381164012991E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.3484053706935839E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1761884821659407E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.0259668725698390E-007  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.9493138677454454E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.8063170816378147E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.8093008454006565E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.9396246365750471E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.1810210122127387E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.5193062181425603E-008  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.9421046205134758E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.4386231306804405E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9994448702552745E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.6163590960415206E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2821997514022030E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9907196446844466E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7364669702146784E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.5146865095516659E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3212321681166372E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1524862508771605E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.0052910059954456E-008  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.7689577821237208E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.6490002109963484E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.6720790004026753E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.8199263186509143E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.0765983639067258E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.4282324473954304E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.8626543075181985E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.3693247081245659E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.9390010425345281E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.5636329725742257E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.2362030005496081E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.9505990156432063E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.7014676334525802E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.4841657902664451E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2945998717484031E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.1292552448693982E-009  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.8503338819000419E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   8.5921980641501250E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   7.4948902639704329E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   6.5375982405413424E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   5.7026061650589099E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.9742210350700589E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   3.0000000000000000     
+ SCF error (MAXDQ) =   4.3389569714946674E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   3.7848002509832668E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
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+ SCF error (MAXDQ) =   3.3014357914140646E-010  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.8798219364745137E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.5119384350347218E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.1911117364936672E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.9113988170005314E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.6671919400579327E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.4542644866111232E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.2685552608360240E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   1.1064349436651355E-010  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   9.6519792158744622E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   8.4199314187571872E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   7.3441697168163955E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   6.4054317405748407E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   5.5880633453853079E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.8743564740050260E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   4.2514769482693282E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.7089553650559992E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   3.2347680090083486E-011  SCF Tol =   9.9999999999999998E-013
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+ SCF error (MAXDQ) =   2.8216762260058204E-011  SCF Tol =   9.9999999999999998E-013
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+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   4.1682213236526877E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         198
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.6374236955794004E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         199
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   3.1654678878112463E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         200
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.7633451082920146E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         201
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.4089619188316647E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         202
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   4.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    4.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   2.1042056985720592E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         203
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.8341994589832211E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         204
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   1.0000000000000000     
+ SCF error (MAXDQ) =   1.5977219547380628E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         205
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.3996581671449349E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         206
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    2.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   1.2221335055073723E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         207
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   0.0000000000000000     
+ SCF error (MAXDQ) =   1.0589307208874743E-012  SCF Tol =   9.9999999999999998E-013
+ SCF ITER =         208
+ Time for GETMDF-QCONSISTENCY-ORTHOMYH    1.0000000000000000     
+ Time to getrho   3.0000000000000000     
+ Time for GETMDF-QCONSISTENCY-BUILDRHO    3.0000000000000000     
+ Time getdeltaq   2.0000000000000000     
+ SCF error (MAXDQ) =   9.2870156009894345E-013  SCF Tol =   9.9999999999999998E-013
+ Time for GETMDF-QNEUTRAL QCONSISTENCY    3248.0000000000000     
+ Doing XBO ...
+ RESIDUE=  0.86889154817299519     
+ Getting forces ...
+ Time for GETMDF-GETFORCE     11.000000000000000     
+ Time getdeltaq   4.0000000000000000     
+ Time for GETMDF   3277.0000000000000     
+ LIBCALLS           0
+ Time for GETMDF =   0.0000000000000000     
+ Energy Components (TRRHOH, EREP, ENTE, ECOUL)  -57.413349003576705        3.9229873180935666        38.788288976830600        10.078517633103100     
+ Writing trajectory into trajectory.xyz ...
+ HOMO=  -3.3677358953713488      LUMO=  -3.3573446794907826     
+ EGAP=   1.0391215880566129E-002
diff --git a/examples/QM/LATTE/ppots.dftb b/examples/QM/LATTE/ppots.dftb
new file mode 100644
index 0000000000..59ba0a04c7
--- /dev/null
+++ b/examples/QM/LATTE/ppots.dftb
@@ -0,0 +1,178 @@
+3
+U O
+101
+   1.0000000000000000        53.452052832272599     
+   1.0520000000000000        48.423668742582244     
+   1.1040000000000001        43.721445018814535     
+   1.1560000000000001        39.334296276283553     
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+   1.2600000000000000        31.460882196188166     
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+   2.3520000000000003      -0.10581475817510910     
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+   4.5880000000000001       0.11531015529942858     
+   4.6400000000000006       0.10450791010072910     
+   4.6920000000000002        9.4401608127654982E-002
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+   4.7960000000000003        7.6186266463431560E-002
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+   4.9000000000000004        6.0479114641625663E-002
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+   5.0040000000000004        4.7094360822058187E-002
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+   5.1080000000000005        3.5846213164550077E-002
+   5.1600000000000001        3.0965306696512353E-002
+   5.2119999999999997        2.6548879828922314E-002
+   5.2640000000000002        2.2573708581757501E-002
+   5.3159999999999998        1.9016568974995669E-002
+   5.3680000000000003        1.5854237028614312E-002
+   5.4199999999999999        1.3063488762591162E-002
+   5.4719999999999995        1.0621100196903764E-002
+   5.5240000000000000        8.5038473515297100E-003
+   5.5760000000000005        6.6885062464466568E-003
+   5.6280000000000001        5.1518529016322447E-003
+   5.6799999999999997        3.8706633370640541E-003
+   5.7320000000000002        2.8217135727196876E-003
+   5.7840000000000007        1.9817796285767830E-003
+   5.8360000000000003        1.3276375246129659E-003
+   5.8879999999999999        8.3606328080583568E-004
+   5.9400000000000004        4.8383291713300426E-004
+   5.9920000000000009        2.4772245357209625E-004
+   6.0440000000000005        1.0450791010072858E-004
+   6.0960000000000001        3.0965306696512431E-005
+   6.1480000000000006        3.8706633370639547E-006
+   6.2000000000000002        0.0000000000000000     
+ O         O         
+          20
+  0.59999999999999998        29923.073152218909     
+  0.70000000000000007        4662.8666204588562     
+  0.80000000000000004        849.06541460837946     
+  0.90000000000000002        174.94775568214448     
+   1.0000000000000000        39.499570511324919     
+   1.1000000000000001        9.4630438308109763     
+   1.2000000000000002        2.3294935751104737     
+   1.3000000000000003       0.57058726754144162     
+   1.4000000000000001       0.13466360499250576     
+   1.5000000000000002        2.9654028763683022E-002
+   1.6000000000000001        5.9001110666872716E-003
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+   1.8000000000000003        1.5149315970664778E-004
+   1.9000000000000001        1.8332630772941197E-005
+   2.0000000000000000        1.7625863466525047E-006
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+   2.2000000000000002        7.1851191723432173E-009
+   2.3000000000000003        2.8567178835137876E-010
+   2.4000000000000004        7.9349720447872060E-012
+   2.5000000000000004        1.4910967552225071E-013
+ U         U         
+          50
+  0.10000000000000001        74348.981230147430     
+  0.20000000000000001        40311.628875481227     
+  0.30000000000000004        22512.215747793147     
+  0.40000000000000002        12931.185562052075     
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+  0.80000000000000004        1814.8199558215895     
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+   1.0000000000000000        776.63138285251296     
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+   3.0000000000000004        1.5068662861359490     
+   3.1000000000000001        1.0980623443850352     
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+   3.4000000000000004       0.39665649152896415     
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+   3.6000000000000001       0.18737497023545538     
+   3.7000000000000002       0.12554244470464804     
+   3.8000000000000003        8.2544745767756542E-002
+   3.9000000000000004        5.3187278866042048E-002
+   4.0000000000000000        3.3538623216095062E-002
+   4.0999999999999996        2.0668142493140005E-002
+   4.2000000000000002        1.2430141080200409E-002
+   4.2999999999999998        7.2856566327403139E-003
+   4.3999999999999995        4.1560332011683883E-003
+   4.5000000000000000        2.3041281035584126E-003
+   4.5999999999999996        1.2397986929553748E-003
+   4.7000000000000002        6.4656516755885957E-004
+   4.7999999999999998        3.2635453161844339E-004
+   4.9000000000000004        1.5921458192287997E-004
+   5.0000000000000000        7.4970692168027886E-005
diff --git a/examples/QM/README b/examples/QM/README
new file mode 100644
index 0000000000..6028d2be8d
--- /dev/null
+++ b/examples/QM/README
@@ -0,0 +1,21 @@
+Each of the directories shows how to use LAMMPS in tandem with a
+specific quantum code
+
+LATTE = semi-empirical tight-binding code from LANL
+  https://www.osti.gov/biblio/1526907-los-alamos-transferable-tight-binding-energetics-latte-version
+  https://github.com/lanl/LATTE
+
+To be added later (as of Aug 2022):
+
+Quantum Espresso (QE) = DFT code for materials modeling
+  https://www.quantum-espresso.org/
+
+DFT-FE = real-space DFT code from U Michigan
+  https://github.com/dftfeDevelopers/dftfe
+
+INQ = DFT code from LLNL
+  https://github.com/LLNL/inq
+
+NWChem = computational chemistry code from PNNL
+  focus here is on DFT portion of NWChem
+  https://www.nwchem-sw.org
diff --git a/examples/README b/examples/README
index 8f4cb0bd75..b563fd818e 100644
--- a/examples/README
+++ b/examples/README
@@ -189,6 +189,9 @@ corresponding doc page in the manual for more info.  See the
 https://docs.lammps.org/Build_package.html page for more info about
 installing and building packages.
 
+The QM directory has examples of how to use LAMMPS in tandem with
+several quantum codes.
+
 The TIP4P directory has an example for testing forces computed on a
 GPU.
 
diff --git a/examples/mdi/README b/examples/mdi/README
index c6267a7abb..4669b2febd 100644
--- a/examples/mdi/README
+++ b/examples/mdi/README
@@ -2,15 +2,17 @@ These are examples that work the MDI package in LAMMPS which uses the
 MolSSI MDI library for coupling codes together and communicating
 between them with MDI messages.
 
-Within the MDI context, one code is the driver and another code is
-the engine.  The 2 codes can be written in any language; C++ (LAMMPS)
-and Python are illustrated here.  The 2 codes can each be stand-alone
-codes, in which case they can be run on different numbers of processors.
-The 2
-codes can communicate either via TCP (sockets) or via MPI.  For the
-TCP case, the driver and engine need to be launched separately,
-e.g. in 2 windows on your desktop machine.  For the MPI case, a single
-mpirun command launches both codes.
+There are more examples of using LAMMPS with quantum codes via MDI in
+the examples/QM directory.
+
+Within the MDI context, one code is the driver and another code is the
+engine.  The 2 codes can be written in any language; C++ (LAMMPS) and
+Python are illustrated here.  The 2 codes can each be stand-alone
+codes, in which case they can be run on different numbers of
+processors.  The 2 codes can communicate either via TCP (sockets) or
+via MPI.  For the TCP case, the driver and engine need to be launched
+separately, e.g. in 2 windows on your desktop machine.  For the MPI
+case, a single mpirun command launches both codes.
 
 Alternatively the engine code can be a plugin library which the driver
 code loads, in which case the driver and engine run on the same
@@ -19,17 +21,39 @@ processors.
 LAMMPS supports operating in all these MDI modes.  It can be an engine
 operating either as a stand-alone code or as a plugin.  It can also be
 a driver and couple to an engine that is either a stand-alone code or
-a plugin.  Examples for all these use cases are in this directory.
-The Run.sh file shows how run in all the modes.  Type "sh Run.sh"
-to try them all out.
+a plugin.  
 
-To use LAMMPS as a plugin engine, you must build it as a shared
-library.  Something like this with make, which also builds the normal
-LAMMPS executable lmp_mpi:
+Examples for all these use cases, using LAMMPS as a driver and as an
+engine are in this directory.  The Run.sh file shows how run in all
+the modes.  Type "sh Run.sh" to try them all out.
 
-cd src
-make yes-mdi
-make mode=shlib mpi
+Examples for using LAMMPS as a driver with the tight-binding code
+LATTE are in the examples/QM/LATTE sub-directory.  See its README file
+for more info.
+
+-------------------------------------------------
+
+Here is how to build LAMMPS with MDI support.  Both as an executable
+and a shared library.  The former is needed to use LAMMPS as an MDI
+driver or as an MDI engine in stand-alone mode.  The latter is needed
+to use LAMMPS as an MDI engine in plugin mode.
+
+Build via regular make:
+
+% cd lammps/src
+% make lib-mdi args="-m mpi"    # download, install MDI in lib/mdi w/ MPI support
+% make yes-mdi                  # include MDI package in LAMMPS build
+% make mode=shlib mpi           # creates lmp_mpi and liblammps.so
+
+Build via CMake:
+
+cd lammps
+mkdir build; cd build
+cmake -D PKG_MDI=yes -D BUILD_SHARED_LIBS=yes ../cmake
+make                            # creates lmp and liblammps.so
+
+Both of these build procedures build LAMMPS both as an executable
+(lmp_mpi) and as a shared library (liblammps.so).
 
 -------------------------------------------------
 
@@ -39,9 +63,9 @@ Python/mpi4py are using same the same version of MPI.
 
 You will also need MDI installed in your Python. You cannot use the
 LAMMPS build of the MDI library for this, b/c LAMMPS builds MDI as a
-static library, not shared, which Python requires.
+static library, while Python requires a shared library.
 
-You can install MDI in your Python via conda:
+Instead you can install MDI in your Python via conda:
 
 % conda install -c conda-forge pymdi=1.4.1
 
diff --git a/lib/gpu/geryon/nvd_device.h b/lib/gpu/geryon/nvd_device.h
index 80414c9873..5e2444b4d1 100644
--- a/lib/gpu/geryon/nvd_device.h
+++ b/lib/gpu/geryon/nvd_device.h
@@ -316,6 +316,9 @@ class UCL_Device {
   std::vector<CUstream> _cq;
   CUdevice _cu_device;
   CUcontext _context;
+#if GERYON_NVD_PRIMARY_CONTEXT
+  CUcontext _old_context;
+#endif
 };
 
 // Grabs the properties for all devices
@@ -391,8 +394,14 @@ int UCL_Device::set_platform(const int pid) {
 int UCL_Device::set(int num) {
   clear();
   _device=_properties[num].device_id;
+#if GERYON_NVD_PRIMARY_CONTEXT
+  CU_SAFE_CALL_NS(cuCtxGetCurrent(&_old_context));
+  CU_SAFE_CALL_NS(cuDeviceGet(&_cu_device,_device));
+  CUresult err=cuDevicePrimaryCtxRetain(&_context,_cu_device);
+#else
   CU_SAFE_CALL_NS(cuDeviceGet(&_cu_device,_device));
   CUresult err=cuCtxCreate(&_context,0,_cu_device);
+#endif
   if (err!=CUDA_SUCCESS) {
     #ifndef UCL_NO_EXIT
     std::cerr << "UCL Error: Could not access accelerator number " << num
@@ -401,13 +410,23 @@ int UCL_Device::set(int num) {
     #endif
     return UCL_ERROR;
   }
+#if GERYON_NVD_PRIMARY_CONTEXT
+  if (_context != _old_context) {
+    CU_SAFE_CALL_NS(cuCtxSetCurrent(_context));
+  }
+#endif
   return UCL_SUCCESS;
 }
 
 void UCL_Device::clear() {
   if (_device>-1) {
     for (int i=1; i<num_queues(); i++) pop_command_queue();
-    cuCtxDestroy(_context);
+#if GERYON_NVD_PRIMARY_CONTEXT
+    CU_SAFE_CALL_NS(cuCtxSetCurrent(_old_context));
+    CU_SAFE_CALL_NS(cuDevicePrimaryCtxRelease(_cu_device));
+#else
+    cuCtxDestroy(_context));
+#endif
   }
   _device=-1;
 }
diff --git a/lib/gpu/geryon/nvd_macros.h b/lib/gpu/geryon/nvd_macros.h
index 5c1f7f25d5..ac2e6cc682 100644
--- a/lib/gpu/geryon/nvd_macros.h
+++ b/lib/gpu/geryon/nvd_macros.h
@@ -7,6 +7,13 @@
 
 #define CUDA_INT_TYPE size_t
 
+// Use the primary context for GPU access to enable compatibility with tools
+// like OpenMPI accessing the GPU through the runtime interface.
+// Set to 0 to revert to old behavior
+#ifndef GERYON_NVD_PRIMARY_CONTEXT
+#define GERYON_NVD_PRIMARY_CONTEXT 1
+#endif
+
 #ifdef MPI_GERYON
 #include "mpi.h"
 #define NVD_GERYON_EXIT do {                                               \
diff --git a/lib/gpu/lal_pre_cuda_hip.h b/lib/gpu/lal_pre_cuda_hip.h
index ec666a2863..92af47a4b7 100644
--- a/lib/gpu/lal_pre_cuda_hip.h
+++ b/lib/gpu/lal_pre_cuda_hip.h
@@ -134,7 +134,7 @@
     int2 qt = tex1Dfetch(q_tex,i);                       \
     ans=__hiloint2double(qt.y, qt.x);                    \
   }
-  #elseif  defined(__HIP_PLATFORM_SPIRV__)
+  #elif  defined(__HIP_PLATFORM_SPIRV__)
       #define fetch4(ans,i,pos_tex) tex1Dfetch(&ans, pos_tex, i);
       #define fetch(ans,i,q_tex) tex1Dfetch(&ans, q_tex,i);
   #else
diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py
index 5452853b82..1ef6a515da 100644
--- a/lib/mdi/Install.py
+++ b/lib/mdi/Install.py
@@ -27,19 +27,17 @@ specify -m and optionally -e, order does not matter
 
 Examples:
 
-make lib-poems args="-m serial" # build POEMS lib with same settings as in the serial Makefile in src
-make lib-colvars args="-m mpi"  # build COLVARS lib with same settings as in the mpi Makefile in src
-make lib-meam args="-m ifort"   # build MEAM lib with custom Makefile.ifort (using Intel Fortran)
+make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Makefile in src
 """
 
 # settings
 
-version = "1.4.1"
+version = "1.4.11"
 url = "https://github.com/MolSSI-MDI/MDI_Library/archive/v%s.tar.gz" % version
 
 # known checksums for different MDI versions. used to validate the download.
 checksums = { \
-              '1.4.1' : 'f9505fccd4c79301a619f6452dad4ad9', \
+              '1.4.11' : '3791fe5081405c14aac07d4687f1cc58', \
               }
 
 # print error message or help
diff --git a/python/lammps/mliap/pytorch.py b/python/lammps/mliap/pytorch.py
index 9aa2da80f4..d699c239b0 100644
--- a/python/lammps/mliap/pytorch.py
+++ b/python/lammps/mliap/pytorch.py
@@ -300,7 +300,7 @@ class ElemwiseModels(torch.nn.Module):
         self.subnets = subnets
         self.n_types = n_types
 
-    def forward(self, descriptors, elems):
+    def forward(self, descriptors, elems, dtype=torch.float64):
         """
         Feeds descriptors to network model after adding zeros into
         descriptor columns relating to different atom types
@@ -319,8 +319,12 @@ class ElemwiseModels(torch.nn.Module):
             Per atom attribute computed by the network model
         """
 
-        per_atom_attributes = torch.zeros(elems.size[0])
+        self.dtype=dtype
+        self.to(self.dtype)
+
+        per_atom_attributes = torch.zeros(elems.size(dim=0), dtype=self.dtype)
         given_elems, elem_indices = torch.unique(elems, return_inverse=True)
         for i, elem in enumerate(given_elems):
-            per_atom_attribute[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i])
+            self.subnets[elem].to(self.dtype) 
+            per_atom_attributes[elem_indices == i] = self.subnets[elem](descriptors[elem_indices == i]).flatten()
         return per_atom_attributes
diff --git a/src/.gitignore b/src/.gitignore
index 44615bd25e..0d3cb2ff4a 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -268,6 +268,15 @@
 /pair_mesont_tpm.cpp
 /pair_mesont_tpm.h
 
+/bond_mesocnt.cpp
+/bond_mesocnt.h
+/angle_mesocnt.cpp
+/angle_mesocnt.h
+/pair_mesocnt.cpp
+/pair_mesocnt.h
+/pair_mesocnt_viscous.cpp
+/pair_mesocnt_viscous.h
+
 /atom_vec_bpm_sphere.cpp
 /atom_vec_bpm_sphere.h
 /bond_bpm.cpp
@@ -1240,8 +1249,6 @@
 /pair_meam_spline.h
 /pair_meam_sw_spline.cpp
 /pair_meam_sw_spline.h
-/pair_mesocnt.cpp
-/pair_mesocnt.h
 /pair_mm3_switch3_coulgauss_long.cpp
 /pair_mm3_switch3_coulgauss_long.h
 /pair_morse_soft.cpp
diff --git a/src/ADIOS/dump_custom_adios.cpp b/src/ADIOS/dump_custom_adios.cpp
index 211a550f5e..305f3d3032 100644
--- a/src/ADIOS/dump_custom_adios.cpp
+++ b/src/ADIOS/dump_custom_adios.cpp
@@ -219,7 +219,7 @@ void DumpCustomADIOS::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size())
       combined += keyword_user[icol];
diff --git a/src/AMOEBA/amoeba_file.cpp b/src/AMOEBA/amoeba_file.cpp
index ebedbc13d5..2089ab3a27 100644
--- a/src/AMOEBA/amoeba_file.cpp
+++ b/src/AMOEBA/amoeba_file.cpp
@@ -416,7 +416,7 @@ void PairAmoeba::read_keyfile(char *filename)
 
     const auto words = Tokenizer(trimmed).as_vector();
     const int nwords = words.size();
-    const auto keyword = words[0];
+    const auto &keyword = words[0];
 
     if (utils::strmatch(keyword, "^[^a-z]+")) {
       ;    // ignore keywords that do not start with text
diff --git a/src/AMOEBA/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp
index 0ad80fb8d2..c4995b9b93 100644
--- a/src/AMOEBA/pair_amoeba.cpp
+++ b/src/AMOEBA/pair_amoeba.cpp
@@ -133,6 +133,14 @@ PairAmoeba::PairAmoeba(LAMMPS *lmp) : Pair(lmp)
 
   id_pole = id_udalt = id_upalt = nullptr;
 
+  memset(special_hal, 0 , sizeof(special_hal));
+  memset(special_repel, 0 , sizeof(special_repel));
+  memset(special_disp, 0 , sizeof(special_disp));
+  memset(special_mpole, 0 , sizeof(special_mpole));
+  memset(special_polar_pscale, 0 , sizeof(special_polar_pscale));
+  memset(special_polar_piscale, 0 , sizeof(special_polar_piscale));
+  memset(special_polar_wscale, 0 , sizeof(special_polar_wscale));
+
   nualt = 0;
   first_flag = 1;
   first_flag_compute = 1;
diff --git a/src/AMOEBA/pair_amoeba.h b/src/AMOEBA/pair_amoeba.h
index 9385a39870..6419f9d9c6 100644
--- a/src/AMOEBA/pair_amoeba.h
+++ b/src/AMOEBA/pair_amoeba.h
@@ -101,13 +101,13 @@ class PairAmoeba : public Pair {
 
   int poltyp;
 
-  double special_hal[5];
-  double special_repel[5];
-  double special_disp[5];
-  double special_mpole[5];
-  double special_polar_pscale[5];
-  double special_polar_piscale[5];
-  double special_polar_wscale[5];
+  double special_hal[8];
+  double special_repel[8];
+  double special_disp[8];
+  double special_mpole[8];
+  double special_polar_pscale[8];
+  double special_polar_piscale[8];
+  double special_polar_wscale[8];
 
   double polar_dscale, polar_uscale;
 
diff --git a/src/ASPHERE/compute_erotate_asphere.cpp b/src/ASPHERE/compute_erotate_asphere.cpp
index 192b5e5ed3..d98ef4efb2 100644
--- a/src/ASPHERE/compute_erotate_asphere.cpp
+++ b/src/ASPHERE/compute_erotate_asphere.cpp
@@ -43,9 +43,9 @@ void ComputeERotateAsphere::init()
 {
   // error check
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec_ellipsoid && !avec_line && !avec_tri)
     error->all(FLERR,"Compute erotate/asphere requires "
                "atom style ellipsoid or line or tri");
diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 84581c63c1..36ef8af338 100644
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -94,7 +94,7 @@ void ComputeTempAsphere::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute temp/asphere requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nh_asphere.cpp b/src/ASPHERE/fix_nh_asphere.cpp
index 11e11926e4..07461ba365 100644
--- a/src/ASPHERE/fix_nh_asphere.cpp
+++ b/src/ASPHERE/fix_nh_asphere.cpp
@@ -36,7 +36,7 @@ FixNHAsphere::FixNHAsphere(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHAsphere::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,
                "Compute nvt/nph/npt asphere requires atom style ellipsoid");
diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp
index ee8c8d3b6e..d969796f89 100644
--- a/src/ASPHERE/fix_nve_asphere.cpp
+++ b/src/ASPHERE/fix_nve_asphere.cpp
@@ -37,7 +37,7 @@ FixNVEAsphere::FixNVEAsphere(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphere::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nve_asphere_noforce.cpp b/src/ASPHERE/fix_nve_asphere_noforce.cpp
index 799df8115a..2be23a644c 100644
--- a/src/ASPHERE/fix_nve_asphere_noforce.cpp
+++ b/src/ASPHERE/fix_nve_asphere_noforce.cpp
@@ -37,7 +37,7 @@ void FixNVEAsphereNoforce::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!atom->ellipsoid_flag)
     error->all(FLERR,"Fix nve/asphere/noforce requires atom style ellipsoid");
 
diff --git a/src/ASPHERE/fix_nve_line.cpp b/src/ASPHERE/fix_nve_line.cpp
index a46f6cf67b..5d9251d541 100644
--- a/src/ASPHERE/fix_nve_line.cpp
+++ b/src/ASPHERE/fix_nve_line.cpp
@@ -56,7 +56,7 @@ void FixNVELine::init()
 {
   // error checks
 
-  avec = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   if (!avec) error->all(FLERR,"Fix nve/line requires atom style line");
 
   if (domain->dimension != 2)
diff --git a/src/ASPHERE/fix_nve_tri.cpp b/src/ASPHERE/fix_nve_tri.cpp
index d41d3ee0ef..d594f6a854 100644
--- a/src/ASPHERE/fix_nve_tri.cpp
+++ b/src/ASPHERE/fix_nve_tri.cpp
@@ -50,7 +50,7 @@ void FixNVETri::init()
 {
   // error checks
 
-  avec = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec) error->all(FLERR,"Fix nve/tri requires atom style tri");
 
   if (domain->dimension != 3)
diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp
index 71b8a82cc7..025de0975b 100644
--- a/src/ASPHERE/pair_gayberne.cpp
+++ b/src/ASPHERE/pair_gayberne.cpp
@@ -346,7 +346,7 @@ void PairGayBerne::coeff(int narg, char **arg)
 
 void PairGayBerne::init_style()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec) error->all(FLERR,"Pair gayberne requires atom style ellipsoid");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/ASPHERE/pair_line_lj.cpp b/src/ASPHERE/pair_line_lj.cpp
index ab1b81ca73..6784f3341d 100644
--- a/src/ASPHERE/pair_line_lj.cpp
+++ b/src/ASPHERE/pair_line_lj.cpp
@@ -402,7 +402,7 @@ void PairLineLJ::coeff(int narg, char **arg)
 
 void PairLineLJ::init_style()
 {
-  avec = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+  avec = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
   if (!avec) error->all(FLERR,"Pair line/lj requires atom style line");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/ASPHERE/pair_tri_lj.cpp b/src/ASPHERE/pair_tri_lj.cpp
index eaec71b055..a62e4f253d 100644
--- a/src/ASPHERE/pair_tri_lj.cpp
+++ b/src/ASPHERE/pair_tri_lj.cpp
@@ -467,7 +467,7 @@ void PairTriLJ::coeff(int narg, char **arg)
 
 void PairTriLJ::init_style()
 {
-  avec = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
   if (!avec) error->all(FLERR,"Pair tri/lj requires atom style tri");
 
   neighbor->add_request(this,NeighConst::REQ_DEFAULT);
diff --git a/src/AWPMD/atom_vec_wavepacket.cpp b/src/AWPMD/atom_vec_wavepacket.cpp
index b4950e2ef0..b904410cd3 100644
--- a/src/AWPMD/atom_vec_wavepacket.cpp
+++ b/src/AWPMD/atom_vec_wavepacket.cpp
@@ -39,7 +39,7 @@ AtomVecWavepacket::AtomVecWavepacket(LAMMPS *lmp) : AtomVec(lmp)
   // order of fields in a string does not matter
   // except: fields_data_atom & fields_data_vel must match data file
 
-  fields_grow = {"q",  "espin",    "eradius", "ervel",      "erforce",
+  fields_grow = {"q",  "espin",   "eradius", "ervel",      "erforce",
                  "cs", "csforce", "vforce",  "ervelforce", "etag"};
   fields_copy = {"q", "espin", "eradius", "ervel", "cs", "etag"};
   fields_comm = {"eradius"};
@@ -108,7 +108,7 @@ void AtomVecWavepacket::data_atom_post(int ilocal)
 int AtomVecWavepacket::property_atom(const std::string &name)
 {
   if (name == "espin") return 0;
-  if (name == "spin") return 0;   // backward compatibility
+  if (name == "spin") return 0;    // backward compatibility
   if (name == "eradius") return 1;
   if (name == "ervel") return 2;
   if (name == "erforce") return 3;
diff --git a/src/AWPMD/fix_nve_awpmd.cpp b/src/AWPMD/fix_nve_awpmd.cpp
index c37feb2ede..f9931d5302 100644
--- a/src/AWPMD/fix_nve_awpmd.cpp
+++ b/src/AWPMD/fix_nve_awpmd.cpp
@@ -61,7 +61,7 @@ void FixNVEAwpmd::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   awpmd_pair=dynamic_cast<PairAWPMDCut *>(force->pair);
   awpmd_pair->wpmd->norm_needed=1;
diff --git a/src/BOCS/fix_bocs.cpp b/src/BOCS/fix_bocs.cpp
index 449deefd59..de55019be0 100644
--- a/src/BOCS/fix_bocs.cpp
+++ b/src/BOCS/fix_bocs.cpp
@@ -491,7 +491,7 @@ void FixBocs::init()
   {
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -591,8 +591,8 @@ void FixBocs::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/BODY/compute_body_local.cpp b/src/BODY/compute_body_local.cpp
index 7d48b0770f..d3d28a7ea0 100644
--- a/src/BODY/compute_body_local.cpp
+++ b/src/BODY/compute_body_local.cpp
@@ -53,7 +53,7 @@ ComputeBodyLocal::ComputeBodyLocal(LAMMPS *lmp, int narg, char **arg) :
     }
   }
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Compute body/local requires atom style body");
   bptr = avec->bptr;
 
diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp
index 3f97c2c82f..084b715b25 100644
--- a/src/BODY/compute_temp_body.cpp
+++ b/src/BODY/compute_temp_body.cpp
@@ -87,7 +87,7 @@ void ComputeTempBody::init()
 {
   // error check
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Compute temp/body requires atom style body");
 
diff --git a/src/BODY/fix_nh_body.cpp b/src/BODY/fix_nh_body.cpp
index ba46bce2ac..2b462f1f4c 100644
--- a/src/BODY/fix_nh_body.cpp
+++ b/src/BODY/fix_nh_body.cpp
@@ -37,7 +37,7 @@ FixNHBody::FixNHBody(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHBody::init()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,
                "Compute nvt/nph/npt body requires atom style body");
diff --git a/src/BODY/fix_nve_body.cpp b/src/BODY/fix_nve_body.cpp
index f731bed81e..a0c2430f18 100644
--- a/src/BODY/fix_nve_body.cpp
+++ b/src/BODY/fix_nve_body.cpp
@@ -30,7 +30,7 @@ FixNVEBody::FixNVEBody(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEBody::init()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Fix nve/body requires atom style body");
 
   // check that all particles are bodies
diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index 47467f9d42..be1d89468b 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -179,13 +179,13 @@ void FixWallBodyPolygon::init()
 {
   dt = update->dt;
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polygon requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polygon") != 0)
     error->all(FLERR,"Pair body/rounded/polygon requires "
                "body style rounded/polygon");
-  bptr = dynamic_cast<BodyRoundedPolygon *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolygon *>(avec->bptr);
 
   // set pairstyle from body/polygonular pair style
 
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index 2e503640d8..f739d9d682 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -184,13 +184,13 @@ void FixWallBodyPolyhedron::init()
 {
   dt = update->dt;
 
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polyhedron requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polyhedron") != 0)
     error->all(FLERR,"Pair body/rounded/polyhedron requires "
                "body style rounded/polyhedron");
-  bptr = dynamic_cast<BodyRoundedPolyhedron *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolyhedron *>(avec->bptr);
 
   // set pairstyle from body/polyhedronular pair style
 
diff --git a/src/BODY/pair_body_nparticle.cpp b/src/BODY/pair_body_nparticle.cpp
index df2c6c1d23..d056dd2840 100644
--- a/src/BODY/pair_body_nparticle.cpp
+++ b/src/BODY/pair_body_nparticle.cpp
@@ -416,11 +416,11 @@ void PairBodyNparticle::coeff(int narg, char **arg)
 
 void PairBodyNparticle::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Pair body/nparticle requires atom style body");
   if (strcmp(avec->bptr->style,"nparticle") != 0)
     error->all(FLERR,"Pair body/nparticle requires body style nparticle");
-  bptr = dynamic_cast<BodyNparticle *>( avec->bptr);
+  bptr = dynamic_cast<BodyNparticle *>(avec->bptr);
 
   neighbor->add_request(this);
 }
diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp
index 7485cf4b9c..a7a83049a2 100644
--- a/src/BODY/pair_body_rounded_polygon.cpp
+++ b/src/BODY/pair_body_rounded_polygon.cpp
@@ -411,13 +411,13 @@ void PairBodyRoundedPolygon::coeff(int narg, char **arg)
 
 void PairBodyRoundedPolygon::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec)
     error->all(FLERR,"Pair body/rounded/polygon requires atom style body");
   if (strcmp(avec->bptr->style,"rounded/polygon") != 0)
     error->all(FLERR,"Pair body/rounded/polygon requires "
                "body style rounded/polygon");
-  bptr = dynamic_cast<BodyRoundedPolygon *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolygon *>(avec->bptr);
 
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style body/rounded/polygon requires "
diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp
index a9593b5fa2..db8d6baf5d 100644
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@@ -390,13 +390,13 @@ void PairBodyRoundedPolyhedron::coeff(int narg, char **arg)
 
 void PairBodyRoundedPolyhedron::init_style()
 {
-  avec = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
   if (!avec) error->all(FLERR,"Pair body/rounded/polyhedron requires "
                         "atom style body");
   if (strcmp(avec->bptr->style,"rounded/polyhedron") != 0)
     error->all(FLERR,"Pair body/rounded/polyhedron requires "
                "body style rounded/polyhedron");
-  bptr = dynamic_cast<BodyRoundedPolyhedron *>( avec->bptr);
+  bptr = dynamic_cast<BodyRoundedPolyhedron *>(avec->bptr);
 
   if (force->newton_pair == 0)
     error->all(FLERR,"Pair style body/rounded/polyhedron requires "
diff --git a/src/BPM/bond_bpm.cpp b/src/BPM/bond_bpm.cpp
index 67c1992912..73c2d04728 100644
--- a/src/BPM/bond_bpm.cpp
+++ b/src/BPM/bond_bpm.cpp
@@ -84,9 +84,9 @@ void BondBPM::init_style()
 {
   if (id_fix_store_local) {
     auto ifix = modify->get_fix_by_id(id_fix_store_local);
-    if (!ifix) error->all(FLERR, "Cannot find fix STORE/LOCAL id {}",id_fix_store_local);
+    if (!ifix) error->all(FLERR, "Cannot find fix STORE/LOCAL id {}", id_fix_store_local);
     if (strcmp(ifix->style, "STORE/LOCAL") != 0)
-      error->all(FLERR, "Incorrect fix style matched, not STORE/LOCAL: {}",ifix->style);
+      error->all(FLERR, "Incorrect fix style matched, not STORE/LOCAL: {}", ifix->style);
     fix_store_local = dynamic_cast<FixStoreLocal *>(ifix);
     fix_store_local->nvalues = nvalues;
   }
diff --git a/src/BROWNIAN/fix_brownian.cpp b/src/BROWNIAN/fix_brownian.cpp
index 97c4017a14..9284126676 100644
--- a/src/BROWNIAN/fix_brownian.cpp
+++ b/src/BROWNIAN/fix_brownian.cpp
@@ -70,7 +70,7 @@ void FixBrownian::initial_integrate(int /*vflag */)
       initial_integrate_templated<1, 0, 0>();
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -126,4 +126,4 @@ template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void FixBrownian::initial_int
       v[i][2] = dz / dt;
     }
   }
-  }
+}
diff --git a/src/BROWNIAN/fix_brownian_asphere.cpp b/src/BROWNIAN/fix_brownian_asphere.cpp
index 63b618ea2c..46c58e7877 100644
--- a/src/BROWNIAN/fix_brownian_asphere.cpp
+++ b/src/BROWNIAN/fix_brownian_asphere.cpp
@@ -157,7 +157,7 @@ void FixBrownianAsphere::initial_integrate(int /*vflag */)
       }
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -296,5 +296,4 @@ void FixBrownianAsphere::initial_integrate_templated()
       }
     }
   }
-
-  }
+}
diff --git a/src/BROWNIAN/fix_brownian_sphere.cpp b/src/BROWNIAN/fix_brownian_sphere.cpp
index 763d20fdd7..5a20c4c0ec 100644
--- a/src/BROWNIAN/fix_brownian_sphere.cpp
+++ b/src/BROWNIAN/fix_brownian_sphere.cpp
@@ -85,7 +85,7 @@ void FixBrownianSphere::initial_integrate(int /*vflag */)
       initial_integrate_templated<1, 0, 0, 0>();
     }
   }
-  }
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/CG-DNA/fix_nve_dot.cpp b/src/CG-DNA/fix_nve_dot.cpp
index 3806e452c3..47506874a7 100644
--- a/src/CG-DNA/fix_nve_dot.cpp
+++ b/src/CG-DNA/fix_nve_dot.cpp
@@ -37,7 +37,7 @@ FixNVEDot::FixNVEDot(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEDot::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/dot requires atom style ellipsoid");
 
diff --git a/src/CG-DNA/fix_nve_dotc_langevin.cpp b/src/CG-DNA/fix_nve_dotc_langevin.cpp
index 8ca4acf510..0c48df32ce 100644
--- a/src/CG-DNA/fix_nve_dotc_langevin.cpp
+++ b/src/CG-DNA/fix_nve_dotc_langevin.cpp
@@ -89,7 +89,7 @@ void FixNVEDotcLangevin::init()
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
 
   if (!avec)
     error->all(FLERR,"Fix nve/dotc/langevin requires atom style ellipsoid");
diff --git a/src/CG-DNA/pair_oxdna_excv.cpp b/src/CG-DNA/pair_oxdna_excv.cpp
index a201a5ccf7..73386f3fe4 100644
--- a/src/CG-DNA/pair_oxdna_excv.cpp
+++ b/src/CG-DNA/pair_oxdna_excv.cpp
@@ -139,7 +139,7 @@ void PairOxdnaExcv::compute(int eflag, int vflag)
   int newton_pair = force->newton_pair;
   int *alist,*blist,*numneigh,**firstneigh;
 
-  auto avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  auto avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   AtomVecEllipsoid::Bonus *bonus = avec->bonus;
   int *ellipsoid = atom->ellipsoid;
 
diff --git a/src/COLLOID/pair_brownian_poly.cpp b/src/COLLOID/pair_brownian_poly.cpp
index d24a65a821..69af4ae769 100644
--- a/src/COLLOID/pair_brownian_poly.cpp
+++ b/src/COLLOID/pair_brownian_poly.cpp
@@ -362,7 +362,7 @@ void PairBrownianPoly::init_style()
         error->all(FLERR,
                    "Cannot use multiple fix wall commands with pair brownian");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricate.cpp b/src/COLLOID/pair_lubricate.cpp
index 1267d42f1f..7e15bc563a 100644
--- a/src/COLLOID/pair_lubricate.cpp
+++ b/src/COLLOID/pair_lubricate.cpp
@@ -563,7 +563,7 @@ void PairLubricate::init_style()
   for (int i = 0; i < modify->nfix; i++) {
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = flagdeform = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate with inconsistent "
                    "fix deform remap option");
     }
@@ -572,7 +572,7 @@ void PairLubricate::init_style()
         error->all(FLERR,
                    "Cannot use multiple fix wall commands with pair lubricate");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricateU.cpp b/src/COLLOID/pair_lubricateU.cpp
index aa83a53ce4..f263b18a86 100644
--- a/src/COLLOID/pair_lubricateU.cpp
+++ b/src/COLLOID/pair_lubricateU.cpp
@@ -1801,7 +1801,7 @@ void PairLubricateU::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricateU");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricateU_poly.cpp b/src/COLLOID/pair_lubricateU_poly.cpp
index 1fad75a68c..7598baa88e 100644
--- a/src/COLLOID/pair_lubricateU_poly.cpp
+++ b/src/COLLOID/pair_lubricateU_poly.cpp
@@ -1165,7 +1165,7 @@ void PairLubricateUPoly::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricateU");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
   }
diff --git a/src/COLLOID/pair_lubricate_poly.cpp b/src/COLLOID/pair_lubricate_poly.cpp
index 38ec073f48..8ce3e8e110 100644
--- a/src/COLLOID/pair_lubricate_poly.cpp
+++ b/src/COLLOID/pair_lubricate_poly.cpp
@@ -463,7 +463,7 @@ void PairLubricatePoly::init_style()
   for (int i = 0; i < modify->nfix; i++) {
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = flagdeform = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate with inconsistent "
                    "fix deform remap option");
     }
@@ -473,15 +473,15 @@ void PairLubricatePoly::init_style()
                    "Cannot use multiple fix wall commands with "
                    "pair lubricate/poly");
       flagwall = 1; // Walls exist
-      wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+      wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       if (wallfix->xflag) flagwall = 2; // Moving walls exist
     }
 
     if (strstr(modify->fix[i]->style,"wall") != nullptr) {
       flagwall = 1; // Walls exist
-      if ((dynamic_cast<FixWall *>( modify->fix[i]))->xflag) {
+      if ((dynamic_cast<FixWall *>(modify->fix[i]))->xflag) {
         flagwall = 2; // Moving walls exist
-        wallfix = dynamic_cast<FixWall *>( modify->fix[i]);
+        wallfix = dynamic_cast<FixWall *>(modify->fix[i]);
       }
     }
   }
@@ -539,7 +539,7 @@ void PairLubricatePoly::init_style()
   for (int i = 0; i < modify->nfix; i++)
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
       shearing = 1;
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using pair lubricate/poly with inconsistent "
                    "fix deform remap option");
     }
diff --git a/src/COLVARS/colvarproxy_lammps.h b/src/COLVARS/colvarproxy_lammps.h
index 3ff713713f..338f64fa86 100644
--- a/src/COLVARS/colvarproxy_lammps.h
+++ b/src/COLVARS/colvarproxy_lammps.h
@@ -101,7 +101,8 @@ class colvarproxy_lammps : public colvarproxy {
   void log(std::string const &message) override;
   void error(std::string const &message) override;
 
-  cvm::rvector position_distance(cvm::atom_pos const &pos1, cvm::atom_pos const &pos2) const override;
+  cvm::rvector position_distance(cvm::atom_pos const &pos1,
+                                 cvm::atom_pos const &pos2) const override;
 
   cvm::real rand_gaussian(void) override { return _random->gaussian(); };
 
diff --git a/src/COMPRESS/gz_file_writer.cpp b/src/COMPRESS/gz_file_writer.cpp
index d53576b9c2..a796568e70 100644
--- a/src/COMPRESS/gz_file_writer.cpp
+++ b/src/COMPRESS/gz_file_writer.cpp
@@ -21,7 +21,7 @@
 
 using namespace LAMMPS_NS;
 
-GzFileWriter::GzFileWriter() :  compression_level(Z_BEST_COMPRESSION), gzFp(nullptr) {}
+GzFileWriter::GzFileWriter() : compression_level(Z_BEST_COMPRESSION), gzFp(nullptr) {}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/COMPRESS/zstd_file_writer.cpp b/src/COMPRESS/zstd_file_writer.cpp
index f2f64fcc1c..2485074ad9 100644
--- a/src/COMPRESS/zstd_file_writer.cpp
+++ b/src/COMPRESS/zstd_file_writer.cpp
@@ -24,7 +24,7 @@
 using namespace LAMMPS_NS;
 
 ZstdFileWriter::ZstdFileWriter() :
-     compression_level(0), checksum_flag(1), cctx(nullptr), fp(nullptr)
+    compression_level(0), checksum_flag(1), cctx(nullptr), fp(nullptr)
 {
   out_buffer_size = ZSTD_CStreamOutSize();
   out_buffer = new char[out_buffer_size];
diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp
index 518faa6e94..23dee2f38d 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.cpp
+++ b/src/DIELECTRIC/atom_vec_dielectric.cpp
@@ -15,6 +15,10 @@
 
 #include "atom.h"
 #include "citeme.h"
+#include "error.h"
+#include "force.h"
+#include "pair.h"
+#include "pair_hybrid.h"
 
 #include <cmath>
 
@@ -87,6 +91,43 @@ AtomVecDielectric::AtomVecDielectric(LAMMPS *_lmp) : AtomVec(_lmp)
   bond_per_atom = angle_per_atom = dihedral_per_atom = improper_per_atom = 0;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void AtomVecDielectric::init()
+{
+  AtomVec::init();
+
+  // since atom style dielectric modifies the charge q, it will produce incorrect results
+  // with pair styles using coulomb without dielectric support.
+
+  std::string pair_style(force->pair_style);
+  if ((pair_style != "none") && (pair_style != "zero") &&
+      !utils::strmatch(force->pair_style, "/dielectric")) {
+    bool mismatch = false;
+    if (utils::strmatch(force->pair_style, "^reaxff")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "^comb")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "coul")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "tip4p")) mismatch = true;
+    if (utils::strmatch(force->pair_style, "dipole")) mismatch = true;
+
+    if (utils::strmatch(force->pair_style, "^hybrid")) {
+      auto hybrid = dynamic_cast<PairHybrid *>(force->pair);
+      if (hybrid) {
+        for (int i = 0; i < hybrid->nstyles; i++) {
+          if (utils::strmatch(hybrid->keywords[i], "^reaxff")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "^comb")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "coul")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "tip4p")) mismatch = true;
+          if (utils::strmatch(hybrid->keywords[i], "dipole")) mismatch = true;
+        }
+      }
+    }
+    if (mismatch)
+      error->all(FLERR, "Pair style {} is not compatible with atom style {}", pair_style,
+                 atom->get_style());
+  }
+}
+
 /* ----------------------------------------------------------------------
    set local copies of all grow ptrs used by this class, except defaults
    needed in replicate when 2 atom classes exist and it calls pack_restart()
diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h
index 91c3b84124..77b6001896 100644
--- a/src/DIELECTRIC/atom_vec_dielectric.h
+++ b/src/DIELECTRIC/atom_vec_dielectric.h
@@ -31,6 +31,7 @@ class AtomVecDielectric : public AtomVec {
  public:
   AtomVecDielectric(class LAMMPS *);
 
+  void init() override;
   void grow_pointers() override;
   void create_atom_post(int) override;
   void data_atom_post(int) override;
diff --git a/src/DIELECTRIC/msm_dielectric.cpp b/src/DIELECTRIC/msm_dielectric.cpp
index b5cdfbb04f..ea758ae819 100644
--- a/src/DIELECTRIC/msm_dielectric.cpp
+++ b/src/DIELECTRIC/msm_dielectric.cpp
@@ -58,7 +58,7 @@ void MSMDielectric::init()
 {
   MSM::init();
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"msm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
index e9e549b66a..912f0fd2e5 100644
--- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp
@@ -38,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) : PairCoulCut(_lmp), efield(nullptr)
 {
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
index 62f2a978be..991135199e 100644
--- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp
@@ -36,11 +36,11 @@ using MathConst::MY_PIS;
 
 /* ---------------------------------------------------------------------- */
 
-PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) :
- PairCoulLong(_lmp), efield(nullptr)
+PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) : PairCoulLong(_lmp), efield(nullptr)
 {
   nmax = 0;
   single_enable = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -176,7 +176,8 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
             ecoul = scale[itype][jtype] * qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
           }
           if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
-        } else ecoul = 0.0;
+        } else
+          ecoul = 0.0;
 
         if (evflag) ev_tally_full(i, 0.0, ecoul, fpair_i, delx, dely, delz);
       }
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
index ea9013d15e..2234ef1e83 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.cpp
@@ -40,6 +40,7 @@ PairLJCutCoulCutDielectric::PairLJCutCoulCutDielectric(LAMMPS *_lmp) : PairLJCut
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -93,15 +94,16 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     qtmp = q[i];
+    etmp = eps[i];
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
-    etmp = eps[i];
     itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
 
     // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al
+
     double curvature_threshold = sqrt(area[i]);
     if (curvature[i] < curvature_threshold) {
       double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i];
@@ -157,7 +159,7 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag)
 
         if (eflag) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) *rinv;
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv;
           } else
             ecoul = 0.0;
           if (rsq < cut_ljsq[itype][jtype]) {
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
index 42e6b1b5d8..46b032a369 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp
@@ -40,6 +40,7 @@ PairLJCutCoulDebyeDielectric::PairLJCutCoulDebyeDielectric(LAMMPS *_lmp) : PairL
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
index 70958db439..2bd02b500e 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
@@ -45,6 +45,7 @@ PairLJCutCoulLongDielectric::PairLJCutCoulLongDielectric(LAMMPS *_lmp) : PairLJC
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
index 24c669d091..d5cedd7713 100644
--- a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
@@ -47,6 +47,7 @@ PairLJCutCoulMSMDielectric::PairLJCutCoulMSMDielectric(LAMMPS *_lmp) : PairLJCut
   nmax = 0;
   ftmp = nullptr;
   efield = nullptr;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
index af75baf68b..189bc78f20 100644
--- a/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
+++ b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
@@ -45,6 +45,7 @@ PairLJLongCoulLongDielectric::PairLJLongCoulLongDielectric(LAMMPS *_lmp) : PairL
   efield = nullptr;
   epot = nullptr;
   nmax = 0;
+  no_virial_fdotr_compute = 1;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/DIELECTRIC/pppm_dielectric.cpp b/src/DIELECTRIC/pppm_dielectric.cpp
index 16a2111419..9bb2d9b1a9 100644
--- a/src/DIELECTRIC/pppm_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_dielectric.cpp
@@ -61,7 +61,7 @@ PPPMDielectric::PPPMDielectric(LAMMPS *_lmp) : PPPM(_lmp)
   // no warnings about non-neutral systems from qsum_qsq()
   warn_nonneutral = 2;
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"pppm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIELECTRIC/pppm_disp_dielectric.cpp b/src/DIELECTRIC/pppm_disp_dielectric.cpp
index 2a8b027ff3..1d9804afbe 100644
--- a/src/DIELECTRIC/pppm_disp_dielectric.cpp
+++ b/src/DIELECTRIC/pppm_disp_dielectric.cpp
@@ -72,7 +72,7 @@ PPPMDispDielectric::PPPMDispDielectric(LAMMPS *_lmp) : PPPMDisp(_lmp)
   phi = nullptr;
   potflag = 0;
 
-  avec = dynamic_cast<AtomVecDielectric *>( atom->style_match("dielectric"));
+  avec = dynamic_cast<AtomVecDielectric *>(atom->style_match("dielectric"));
   if (!avec) error->all(FLERR,"pppm/dielectric requires atom style dielectric");
 }
 
diff --git a/src/DIFFRACTION/fix_saed_vtk.cpp b/src/DIFFRACTION/fix_saed_vtk.cpp
index 45b2db9743..64c62164ef 100644
--- a/src/DIFFRACTION/fix_saed_vtk.cpp
+++ b/src/DIFFRACTION/fix_saed_vtk.cpp
@@ -67,7 +67,7 @@ FixSAEDVTK::FixSAEDVTK(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Compute ID for fix saed/vtk does not exist");
 
   // Check that specified compute is for SAED
-  compute_saed = dynamic_cast<ComputeSAED *>( modify->compute[icompute]);
+  compute_saed = dynamic_cast<ComputeSAED *>(modify->compute[icompute]);
   if (strcmp(compute_saed->style,"saed") != 0)
     error->all(FLERR,"Fix saed/vtk has invalid compute assigned");
 
diff --git a/src/DPD-REACT/fix_dpd_energy.cpp b/src/DPD-REACT/fix_dpd_energy.cpp
index 79ff1cc231..c8dbf15bc4 100644
--- a/src/DPD-REACT/fix_dpd_energy.cpp
+++ b/src/DPD-REACT/fix_dpd_energy.cpp
@@ -30,9 +30,9 @@ FixDPDenergy::FixDPDenergy(LAMMPS *lmp, int narg, char **arg) :
   if (narg != 3 ) error->all(FLERR,"Illegal fix dpd/energy command");
 
   pairDPDE = nullptr;
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   if (pairDPDE == nullptr)
     error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy");
diff --git a/src/DPD-REACT/fix_rx.cpp b/src/DPD-REACT/fix_rx.cpp
index a85c6bfdd7..c54a8acee1 100644
--- a/src/DPD-REACT/fix_rx.cpp
+++ b/src/DPD-REACT/fix_rx.cpp
@@ -319,9 +319,9 @@ void FixRX::post_constructor()
   newcmd1 += " ghost yes";
   newcmd2 += " ghost yes";
 
-  fix_species = dynamic_cast<FixPropertyAtom *>( modify->add_fix(newcmd1));
+  fix_species = dynamic_cast<FixPropertyAtom *>(modify->add_fix(newcmd1));
   restartFlag = fix_species->restart_reset;
-  fix_species_old = dynamic_cast<FixPropertyAtom *>( modify->add_fix(newcmd2));
+  fix_species_old = dynamic_cast<FixPropertyAtom *>(modify->add_fix(newcmd2));
 
   if (nspecies==0) error->all(FLERR,"There are no rx species specified.");
 
@@ -579,9 +579,9 @@ int FixRX::setmask()
 
 void FixRX::init()
 {
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   if (pairDPDE == nullptr)
     error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix rx");
diff --git a/src/DPD-REACT/fix_shardlow.cpp b/src/DPD-REACT/fix_shardlow.cpp
index 41239c9058..824386019d 100644
--- a/src/DPD-REACT/fix_shardlow.cpp
+++ b/src/DPD-REACT/fix_shardlow.cpp
@@ -94,10 +94,10 @@ FixShardlow::FixShardlow(LAMMPS *lmp, int narg, char **arg) :
 
   pairDPD = nullptr;
   pairDPDE = nullptr;
-  pairDPD = dynamic_cast<PairDPDfdt *>( force->pair_match("dpd/fdt",1));
-  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy",1));
+  pairDPD = dynamic_cast<PairDPDfdt *>(force->pair_match("dpd/fdt",1));
+  pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy",1));
   if (pairDPDE == nullptr)
-    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>( force->pair_match("dpd/fdt/energy/kk",1));
+    pairDPDE = dynamic_cast<PairDPDfdtEnergy *>(force->pair_match("dpd/fdt/energy/kk",1));
 
   maxRNG = 0;
   if (pairDPDE) {
diff --git a/src/DRUDE/compute_temp_drude.cpp b/src/DRUDE/compute_temp_drude.cpp
index f5cfe35223..18a924ba17 100644
--- a/src/DRUDE/compute_temp_drude.cpp
+++ b/src/DRUDE/compute_temp_drude.cpp
@@ -67,7 +67,7 @@ void ComputeTempDrude::init()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "compute temp/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   if (!comm->ghost_velocity)
     error->all(FLERR,"compute temp/drude requires ghost velocities. Use comm_modify vel yes");
diff --git a/src/DRUDE/fix_langevin_drude.cpp b/src/DRUDE/fix_langevin_drude.cpp
index 54cc156d67..622aa77f9f 100644
--- a/src/DRUDE/fix_langevin_drude.cpp
+++ b/src/DRUDE/fix_langevin_drude.cpp
@@ -148,7 +148,7 @@ void FixLangevinDrude::init()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "fix langevin/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/DRUDE/fix_tgnh_drude.cpp b/src/DRUDE/fix_tgnh_drude.cpp
index d5de5bd67f..779b557fcf 100644
--- a/src/DRUDE/fix_tgnh_drude.cpp
+++ b/src/DRUDE/fix_tgnh_drude.cpp
@@ -523,7 +523,7 @@ FixTGNHDrude::FixTGNHDrude(LAMMPS *lmp, int narg, char **arg) :
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "fix tgnh/drude requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   // make sure ghost atoms have velocity
   if (!comm->ghost_velocity)
@@ -595,7 +595,7 @@ void FixTGNHDrude::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -664,8 +664,8 @@ void FixTGNHDrude::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/DRUDE/pair_coul_tt.cpp b/src/DRUDE/pair_coul_tt.cpp
index af8ed099c5..9d8395b535 100644
--- a/src/DRUDE/pair_coul_tt.cpp
+++ b/src/DRUDE/pair_coul_tt.cpp
@@ -289,7 +289,7 @@ void PairCoulTT::init_style()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (utils::strmatch(modify->fix[ifix]->style,"^drude")) break;
   if (ifix == modify->nfix) error->all(FLERR, "Pair coul/tt requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 }
diff --git a/src/DRUDE/pair_lj_cut_thole_long.cpp b/src/DRUDE/pair_lj_cut_thole_long.cpp
index 33e1e435fa..581496a1f5 100644
--- a/src/DRUDE/pair_lj_cut_thole_long.cpp
+++ b/src/DRUDE/pair_lj_cut_thole_long.cpp
@@ -364,7 +364,7 @@ void PairLJCutTholeLong::init_style()
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix)
       error->all(FLERR, "Pair style lj/cut/thole/long requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 
diff --git a/src/DRUDE/pair_thole.cpp b/src/DRUDE/pair_thole.cpp
index a2f0b25e13..79f7c8557a 100644
--- a/src/DRUDE/pair_thole.cpp
+++ b/src/DRUDE/pair_thole.cpp
@@ -258,7 +258,7 @@ void PairThole::init_style()
   for (ifix = 0; ifix < modify->nfix; ifix++)
     if (strcmp(modify->fix[ifix]->style,"drude") == 0) break;
   if (ifix == modify->nfix) error->all(FLERR, "Pair thole requires fix drude");
-  fix_drude = dynamic_cast<FixDrude *>( modify->fix[ifix]);
+  fix_drude = dynamic_cast<FixDrude *>(modify->fix[ifix]);
 
   neighbor->add_request(this);
 }
diff --git a/src/EFF/atom_vec_electron.cpp b/src/EFF/atom_vec_electron.cpp
index e456c1916c..83772df700 100644
--- a/src/EFF/atom_vec_electron.cpp
+++ b/src/EFF/atom_vec_electron.cpp
@@ -120,7 +120,7 @@ void AtomVecElectron::data_atom_post(int ilocal)
 int AtomVecElectron::property_atom(const std::string &name)
 {
   if (name == "espin") return 0;
-  if (name == "spin") return 0;  // backward compatibility
+  if (name == "spin") return 0;    // backward compatibility
   if (name == "eradius") return 1;
   if (name == "ervel") return 2;
   if (name == "erforce") return 3;
diff --git a/src/EFF/compute_temp_deform_eff.cpp b/src/EFF/compute_temp_deform_eff.cpp
index 292bf64d7b..66452bb95c 100644
--- a/src/EFF/compute_temp_deform_eff.cpp
+++ b/src/EFF/compute_temp_deform_eff.cpp
@@ -74,7 +74,7 @@ void ComputeTempDeformEff::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strcmp(modify->fix[i]->style,"deform") == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag == Domain::X_REMAP &&
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag == Domain::X_REMAP &&
           comm->me == 0)
         error->warning(FLERR,"Using compute temp/deform/eff with inconsistent "
                        "fix deform remap option");
diff --git a/src/EFF/fix_nve_eff.cpp b/src/EFF/fix_nve_eff.cpp
index 6639197285..f8ce14f9f9 100644
--- a/src/EFF/fix_nve_eff.cpp
+++ b/src/EFF/fix_nve_eff.cpp
@@ -59,7 +59,7 @@ void FixNVEEff::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EFF/fix_nvt_sllod_eff.cpp b/src/EFF/fix_nvt_sllod_eff.cpp
index c4cc2de87f..8b7c6bac9b 100644
--- a/src/EFF/fix_nvt_sllod_eff.cpp
+++ b/src/EFF/fix_nvt_sllod_eff.cpp
@@ -70,7 +70,7 @@ void FixNVTSllodEff::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod/eff with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/ELECTRODE/electrode_vector.cpp b/src/ELECTRODE/electrode_vector.cpp
index b979836ff3..4f742df5c5 100644
--- a/src/ELECTRODE/electrode_vector.cpp
+++ b/src/ELECTRODE/electrode_vector.cpp
@@ -57,8 +57,9 @@ ElectrodeVector::~ElectrodeVector()
       utils::logmesg(lmp, fmt::format("B time: {:.4g} s\n", b_time_total));
       utils::logmesg(lmp, fmt::format("B kspace time: {:.4g} s\n", kspace_time_total));
       utils::logmesg(lmp, fmt::format("B pair time: {:.4g} s\n", pair_time_total));
-     utils::logmesg(lmp, fmt::format("B boundary time: {:.4g} s\n", boundary_time_total));
-    } catch (std::exception &) {}
+      utils::logmesg(lmp, fmt::format("B boundary time: {:.4g} s\n", boundary_time_total));
+    } catch (std::exception &) {
+    }
   }
 }
 
diff --git a/src/ELECTRODE/fix_electrode_conp.cpp b/src/ELECTRODE/fix_electrode_conp.cpp
index e42a2ab138..e6f15ee33d 100644
--- a/src/ELECTRODE/fix_electrode_conp.cpp
+++ b/src/ELECTRODE/fix_electrode_conp.cpp
@@ -1058,7 +1058,8 @@ FixElectrodeConp::~FixElectrodeConp()
     try {
       utils::logmesg(lmp, fmt::format("Multiplication time: {:.4g} s\n", mult_time));
       utils::logmesg(lmp, fmt::format("Update time: {:.4g} s\n", update_time));
-    } catch (std::exception &) {}
+    } catch (std::exception &) {
+    }
   }
   if (!modify->get_fix_by_id(id))             // avoid segfault if derived fixes' ctor throws err
     atom->delete_callback(id, Atom::GROW);    // atomvec track local electrode atoms
@@ -1107,7 +1108,7 @@ void FixElectrodeConp::write_to_file(FILE *file, const std::vector<tagint> &tags
 
 /*----------------------------------------------------------------------- */
 
-void FixElectrodeConp::read_from_file(const std::string& input_file, double **array,
+void FixElectrodeConp::read_from_file(const std::string &input_file, double **array,
                                       const std::string &filetype)
 {
   if (comm->me == 0) {
diff --git a/src/ELECTRODE/fix_electrode_conp.h b/src/ELECTRODE/fix_electrode_conp.h
index cc24aa6b76..0ddc612d2f 100644
--- a/src/ELECTRODE/fix_electrode_conp.h
+++ b/src/ELECTRODE/fix_electrode_conp.h
@@ -101,7 +101,7 @@ class FixElectrodeConp : public Fix {
   double potential_energy(int);
   double self_energy(int);
   void write_to_file(FILE *, const std::vector<tagint> &, const std::vector<std::vector<double>> &);
-  void read_from_file(const std::string& input_file, double **, const std::string &);
+  void read_from_file(const std::string &input_file, double **, const std::string &);
   void compute_sd_vectors();
   void compute_sd_vectors_ffield();
   std::vector<int> setvars_types, setvars_groups, setvars_vars;
diff --git a/src/ELECTRODE/fix_electrode_thermo.cpp b/src/ELECTRODE/fix_electrode_thermo.cpp
index 148254bd75..0c2ee06816 100644
--- a/src/ELECTRODE/fix_electrode_thermo.cpp
+++ b/src/ELECTRODE/fix_electrode_thermo.cpp
@@ -55,7 +55,7 @@ FixElectrodeThermo::FixElectrodeThermo(LAMMPS *lmp, int narg, char **arg) :
 
 FixElectrodeThermo::~FixElectrodeThermo()
 {
-   delete thermo_random;
+  delete thermo_random;
 }
 
 /* ----------------------------------------------------------------------- */
diff --git a/src/EXTRA-FIX/fix_addtorque.cpp b/src/EXTRA-FIX/fix_addtorque.cpp
index eb95db52b0..3a29a5abd7 100644
--- a/src/EXTRA-FIX/fix_addtorque.cpp
+++ b/src/EXTRA-FIX/fix_addtorque.cpp
@@ -130,7 +130,7 @@ void FixAddTorque::init()
   else varflag = CONSTANT;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -142,9 +142,9 @@ void FixAddTorque::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_drag.cpp b/src/EXTRA-FIX/fix_drag.cpp
index 48977a0cd1..64d37a4853 100644
--- a/src/EXTRA-FIX/fix_drag.cpp
+++ b/src/EXTRA-FIX/fix_drag.cpp
@@ -71,7 +71,7 @@ int FixDrag::setmask()
 void FixDrag::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -83,9 +83,9 @@ void FixDrag::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
index aa3e7fc867..3907ee8408 100644
--- a/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
+++ b/src/EXTRA-FIX/fix_electron_stopping_fit.cpp
@@ -139,9 +139,9 @@ void FixElectronStoppingFit::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
      post_force(vflag);
   else {
-     (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+     (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
      post_force_respa(vflag,nlevels_respa-1,0);
-     (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+     (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   };
 };
 
diff --git a/src/EXTRA-FIX/fix_ffl.cpp b/src/EXTRA-FIX/fix_ffl.cpp
index 6e08ae6c79..0b7f58e349 100644
--- a/src/EXTRA-FIX/fix_ffl.cpp
+++ b/src/EXTRA-FIX/fix_ffl.cpp
@@ -158,8 +158,8 @@ void FixFFL::init() {
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   init_ffl();
@@ -182,9 +182,9 @@ void FixFFL::setup(int vflag) {
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_filter_corotate.cpp b/src/EXTRA-FIX/fix_filter_corotate.cpp
index 06eefd9ebd..cd8406f810 100644
--- a/src/EXTRA-FIX/fix_filter_corotate.cpp
+++ b/src/EXTRA-FIX/fix_filter_corotate.cpp
@@ -279,7 +279,7 @@ void FixFilterCorotate::init()
   // set ptrs to rRESPA variables
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
   }
   else error->all(FLERR,"Fix filter/corotate requires rRESPA!");
 
@@ -656,9 +656,9 @@ void FixFilterCorotate::pre_neighbor()
 
 void FixFilterCorotate::setup(int vflag)
 {
-  (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+  (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
   post_force_respa(vflag,nlevels_respa-1,0);
-  (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+  (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
 }
 
 void FixFilterCorotate::setup_pre_force_respa(int vflag,int ilevel) {
diff --git a/src/EXTRA-FIX/fix_flow_gauss.cpp b/src/EXTRA-FIX/fix_flow_gauss.cpp
index 8b9d9dca8f..36a4788479 100644
--- a/src/EXTRA-FIX/fix_flow_gauss.cpp
+++ b/src/EXTRA-FIX/fix_flow_gauss.cpp
@@ -123,7 +123,7 @@ void FixFlowGauss::init()
   //if respa level specified by fix_modify, then override default (outermost)
   //if specified level too high, set to max level
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0)
       ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -146,9 +146,9 @@ void FixFlowGauss::setup(int vflag)
     error->all(FLERR,"Invalid group mass in fix flow/gauss");
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
   else
     post_force(vflag);
diff --git a/src/EXTRA-FIX/fix_gld.cpp b/src/EXTRA-FIX/fix_gld.cpp
index 3af37005c3..ea16976e83 100644
--- a/src/EXTRA-FIX/fix_gld.cpp
+++ b/src/EXTRA-FIX/fix_gld.cpp
@@ -197,7 +197,7 @@ void FixGLD::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/EXTRA-FIX/fix_gle.cpp b/src/EXTRA-FIX/fix_gle.cpp
index cabc876ab5..54e9073361 100644
--- a/src/EXTRA-FIX/fix_gle.cpp
+++ b/src/EXTRA-FIX/fix_gle.cpp
@@ -356,8 +356,8 @@ void FixGLE::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   init_gle();
@@ -443,9 +443,9 @@ void FixGLE::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_momentum_chunk.cpp b/src/EXTRA-FIX/fix_momentum_chunk.cpp
index 2734a4565b..653d3e1806 100644
--- a/src/EXTRA-FIX/fix_momentum_chunk.cpp
+++ b/src/EXTRA-FIX/fix_momentum_chunk.cpp
@@ -110,7 +110,7 @@ void FixMomentumChunk::init()
   int icompute = modify->find_compute(id_chunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for fix momentum/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Fix momentum/chunk does not use chunk/atom compute");
 
@@ -122,7 +122,7 @@ void FixMomentumChunk::init()
   auto cmd = fmt::format("{} {} com/chunk {}",id_com,group->names[igroup],id_chunk);
   modify->add_compute(cmd);
   icompute = modify->find_compute(id_com);
-  ccom = dynamic_cast<ComputeCOMChunk *>( modify->compute[icompute]);
+  ccom = dynamic_cast<ComputeCOMChunk *>(modify->compute[icompute]);
 
   id_vcm = id + id_chunk + "_vcm";
   icompute = modify->find_compute(id_vcm);
diff --git a/src/EXTRA-FIX/fix_npt_cauchy.cpp b/src/EXTRA-FIX/fix_npt_cauchy.cpp
index c066d471d6..2f629f6f1c 100644
--- a/src/EXTRA-FIX/fix_npt_cauchy.cpp
+++ b/src/EXTRA-FIX/fix_npt_cauchy.cpp
@@ -680,7 +680,7 @@ void FixNPTCauchy::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -753,8 +753,8 @@ void FixNPTCauchy::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/EXTRA-FIX/fix_nvk.cpp b/src/EXTRA-FIX/fix_nvk.cpp
index 168af71262..fdb3e30532 100644
--- a/src/EXTRA-FIX/fix_nvk.cpp
+++ b/src/EXTRA-FIX/fix_nvk.cpp
@@ -62,7 +62,7 @@ void FixNVK::init()
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
     error->all(FLERR,"Fix nvk not yet enabled for RESPA");
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
   }
 
   // compute initial kinetic energy
diff --git a/src/EXTRA-FIX/fix_pafi.cpp b/src/EXTRA-FIX/fix_pafi.cpp
index 1326dcc44a..c16daf9336 100644
--- a/src/EXTRA-FIX/fix_pafi.cpp
+++ b/src/EXTRA-FIX/fix_pafi.cpp
@@ -178,8 +178,8 @@ void FixPAFI::init()
 
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step; // nve
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step; // nve
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,nlevels_respa-1);
     else ilevel_respa = nlevels_respa-1;
   }
@@ -192,9 +192,9 @@ void FixPAFI::setup(int vflag)
     post_force(vflag);
   else
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
 }
 
diff --git a/src/EXTRA-FIX/fix_rhok.cpp b/src/EXTRA-FIX/fix_rhok.cpp
index 077dad7f25..d90277819e 100644
--- a/src/EXTRA-FIX/fix_rhok.cpp
+++ b/src/EXTRA-FIX/fix_rhok.cpp
@@ -96,7 +96,7 @@ void FixRhok::init()
 {
   // RESPA boilerplate
   if (utils::strmatch(update->integrate_style,"^respa"))
-    mNLevelsRESPA = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    mNLevelsRESPA = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // Count the number of affected particles
   int nThisLocal = 0;
@@ -121,9 +121,9 @@ void FixRhok::setup( int inVFlag )
     post_force( inVFlag );
   else
     {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f( mNLevelsRESPA - 1 );
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f( mNLevelsRESPA - 1 );
       post_force_respa( inVFlag, mNLevelsRESPA - 1,0 );
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel( mNLevelsRESPA - 1 );
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel( mNLevelsRESPA - 1 );
     }
 }
 
diff --git a/src/EXTRA-FIX/fix_smd.cpp b/src/EXTRA-FIX/fix_smd.cpp
index 4a0a9f040f..47fb5a5053 100644
--- a/src/EXTRA-FIX/fix_smd.cpp
+++ b/src/EXTRA-FIX/fix_smd.cpp
@@ -161,7 +161,7 @@ void FixSMD::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -173,9 +173,9 @@ void FixSMD::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
@@ -194,7 +194,7 @@ void FixSMD::post_force(int vflag)
     if (utils::strmatch(update->integrate_style,"^verlet"))
       r_old += v_smd * update->dt;
     else
-      r_old += v_smd * (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+      r_old += v_smd * (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
   }
 }
 
@@ -207,7 +207,7 @@ void FixSMD::smd_tether()
 
   double dt = update->dt;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    dt = (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+    dt = (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
 
   // fx,fy,fz = components of k * (r-r0)
 
@@ -313,7 +313,7 @@ void FixSMD::smd_couple()
 
   double dt = update->dt;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    dt = (dynamic_cast<Respa *>( update->integrate))->step[ilevel_respa];
+    dt = (dynamic_cast<Respa *>(update->integrate))->step[ilevel_respa];
 
   // renormalize direction of spring
   double dx,dy,dz,r,dr;
diff --git a/src/EXTRA-FIX/fix_spring_rg.cpp b/src/EXTRA-FIX/fix_spring_rg.cpp
index b955716923..b4ddaaeb15 100644
--- a/src/EXTRA-FIX/fix_spring_rg.cpp
+++ b/src/EXTRA-FIX/fix_spring_rg.cpp
@@ -79,7 +79,7 @@ void FixSpringRG::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -91,9 +91,9 @@ void FixSpringRG::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_ti_spring.cpp b/src/EXTRA-FIX/fix_ti_spring.cpp
index e44afdba01..36d9b8bd05 100644
--- a/src/EXTRA-FIX/fix_ti_spring.cpp
+++ b/src/EXTRA-FIX/fix_ti_spring.cpp
@@ -143,7 +143,7 @@ int FixTISpring::setmask()
 void FixTISpring::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -153,9 +153,9 @@ void FixTISpring::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_tmd.cpp b/src/EXTRA-FIX/fix_tmd.cpp
index 1404682cda..e86b9d82e4 100644
--- a/src/EXTRA-FIX/fix_tmd.cpp
+++ b/src/EXTRA-FIX/fix_tmd.cpp
@@ -167,7 +167,7 @@ void FixTMD::init()
   dtv = update->dt;
   dtf = update->dt * force->ftm2v;
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/EXTRA-FIX/fix_ttm.cpp b/src/EXTRA-FIX/fix_ttm.cpp
index 610a17ffcd..208bb147e9 100644
--- a/src/EXTRA-FIX/fix_ttm.cpp
+++ b/src/EXTRA-FIX/fix_ttm.cpp
@@ -242,7 +242,7 @@ void FixTTM::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -252,9 +252,9 @@ void FixTTM::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     post_force_setup(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa_setup(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_ttm_mod.cpp b/src/EXTRA-FIX/fix_ttm_mod.cpp
index 539b7e1c19..1b82e5452b 100644
--- a/src/EXTRA-FIX/fix_ttm_mod.cpp
+++ b/src/EXTRA-FIX/fix_ttm_mod.cpp
@@ -271,7 +271,7 @@ void FixTTMMod::init()
         net_energy_transfer_all[ix][iy][iz] = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -281,9 +281,9 @@ void FixTTMMod::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     post_force_setup(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa_setup(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/EXTRA-FIX/fix_wall_ees.cpp b/src/EXTRA-FIX/fix_wall_ees.cpp
index 8b30e4a0be..a6226930c4 100644
--- a/src/EXTRA-FIX/fix_wall_ees.cpp
+++ b/src/EXTRA-FIX/fix_wall_ees.cpp
@@ -50,7 +50,7 @@ void FixWallEES::precompute(int m)
 /* ---------------------------------------------------------------------- */
 void FixWallEES::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Fix wall/ees requires atom style ellipsoid");
 
@@ -85,7 +85,7 @@ void FixWallEES::wall_particle(int m, int which, double coord)
   double **f = atom->f;
   double **tor = atom->torque;
 
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   AtomVecEllipsoid::Bonus *bonus = avec->bonus;
   int *ellipsoid = atom->ellipsoid;
   int *mask = atom->mask;
diff --git a/src/EXTRA-MOLECULE/Install.sh b/src/EXTRA-MOLECULE/Install.sh
new file mode 100644
index 0000000000..37a61b1ab6
--- /dev/null
+++ b/src/EXTRA-MOLECULE/Install.sh
@@ -0,0 +1,40 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# enforce using portable C locale
+LC_ALL=C
+export LC_ALL
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# some styles in EXTRA-MOLECULE have base classes in MOLECULE
+
+if (test $1 = 1) then
+  if (test ! -e ../bond_fene.cpp) then
+    echo "Must install MOLECULE package with EXTRA-MOLECULE package"
+    exit 1
+  fi
+fi
+
+for file in *.cpp *.h; do
+    action ${file}
+done
diff --git a/src/EXTRA-PAIR/pair_lj96_cut.cpp b/src/EXTRA-PAIR/pair_lj96_cut.cpp
index 778dfbb562..4b7c2912b0 100644
--- a/src/EXTRA-PAIR/pair_lj96_cut.cpp
+++ b/src/EXTRA-PAIR/pair_lj96_cut.cpp
@@ -487,7 +487,7 @@ void PairLJ96Cut::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -496,8 +496,8 @@ void PairLJ96Cut::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
index a62aabf3a5..3841b50d45 100644
--- a/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
+++ b/src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
@@ -688,7 +688,7 @@ void PairLJExpandCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -699,8 +699,8 @@ void PairLJExpandCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/EXTRA-PAIR/pair_mie_cut.cpp b/src/EXTRA-PAIR/pair_mie_cut.cpp
index dff41ce81b..8556bacb30 100644
--- a/src/EXTRA-PAIR/pair_mie_cut.cpp
+++ b/src/EXTRA-PAIR/pair_mie_cut.cpp
@@ -499,7 +499,7 @@ void PairMIECut::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -508,8 +508,8 @@ void PairMIECut::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/FEP/fix_adapt_fep.cpp b/src/FEP/fix_adapt_fep.cpp
index 0fad4f362d..7d2831e179 100644
--- a/src/FEP/fix_adapt_fep.cpp
+++ b/src/FEP/fix_adapt_fep.cpp
@@ -294,7 +294,7 @@ void FixAdaptFEP::init()
 
       if (ad->pdim == 2 && (strcmp(force->pair_style,"hybrid") == 0 ||
                             strcmp(force->pair_style,"hybrid/overlay") == 0)) {
-        auto pair = dynamic_cast<PairHybrid *>( force->pair);
+        auto pair = dynamic_cast<PairHybrid *>(force->pair);
         for (i = ad->ilo; i <= ad->ihi; i++)
           for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
             if (!pair->check_ijtype(i,j,ad->pstyle))
diff --git a/src/FEP/pair_lj_charmm_coul_long_soft.cpp b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
index 119c545579..63e7be5490 100644
--- a/src/FEP/pair_lj_charmm_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_charmm_coul_long_soft.cpp
@@ -692,7 +692,7 @@ void PairLJCharmmCoulLongSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -714,8 +714,8 @@ void PairLJCharmmCoulLongSoft::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     if (MIN(cut_lj,cut_coul) < cut_respa[3])
       error->all(FLERR,"Pair cutoff < Respa interior cutoff");
     if (cut_lj_inner < cut_respa[1])
diff --git a/src/FEP/pair_lj_cut_coul_long_soft.cpp b/src/FEP/pair_lj_cut_coul_long_soft.cpp
index d3e0ca8a88..8090562c3e 100644
--- a/src/FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/FEP/pair_lj_cut_coul_long_soft.cpp
@@ -635,7 +635,7 @@ void PairLJCutCoulLongSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -646,8 +646,8 @@ void PairLJCutCoulLongSoft::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/FEP/pair_lj_cut_soft.cpp b/src/FEP/pair_lj_cut_soft.cpp
index 8cf61f013c..2f2b29af86 100644
--- a/src/FEP/pair_lj_cut_soft.cpp
+++ b/src/FEP/pair_lj_cut_soft.cpp
@@ -513,7 +513,7 @@ void PairLJCutSoft::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -522,8 +522,8 @@ void PairLJCutSoft::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 }
 
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 1488900aec..0de2ab51f8 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -294,7 +294,7 @@ void FixGPU::init()
   // rRESPA support
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    _nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    _nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -308,9 +308,9 @@ void FixGPU::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) post_force(vflag);
   else {
     // In setup only, all forces calculated on GPU are put in the outer level
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(_nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(_nlevels_respa-1);
     post_force(vflag);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(_nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(_nlevels_respa-1);
   }
 }
 
diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp
index 1139c56272..1112641837 100644
--- a/src/GPU/fix_nve_asphere_gpu.cpp
+++ b/src/GPU/fix_nve_asphere_gpu.cpp
@@ -165,7 +165,7 @@ FixNVEAsphereGPU::FixNVEAsphereGPU(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphereGPU::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
index 8201e3e17f..938aeaea3f 100644
--- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
@@ -187,7 +187,7 @@ void PairLJCutTIP4PLongGPU::init_style()
 
   cut_coulsq = cut_coul * cut_coul;
   double cut_coulplus = cut_coul + qdist + blen;
-  double cut_coulsqplus = cut_coulplus*cut_coulplus;
+  double cut_coulsqplus = cut_coulplus * cut_coulplus;
   if (maxcut < cut_coulsqplus) { cell_size = cut_coulplus + neighbor->skin; }
   if (comm->cutghostuser < cell_size) {
     if (comm->me == 0)
diff --git a/src/GPU/pair_lj_spica_coul_long_gpu.cpp b/src/GPU/pair_lj_spica_coul_long_gpu.cpp
index 9c72fe5ed3..a1f7838a59 100644
--- a/src/GPU/pair_lj_spica_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_spica_coul_long_gpu.cpp
@@ -42,23 +42,23 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int spical_gpu_init(const int ntypes, double **cutsq, int **lj_type, double **host_lj1,
-                  double **host_lj2, double **host_lj3, double **host_lj4, double **offset,
-                  double *special_lj, const int nlocal, const int nall, const int max_nbors,
-                  const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen,
-                  double **host_cut_ljsq, double host_cut_coulsq, double *host_special_coul,
-                  const double qqrd2e, const double g_ewald);
+                    double **host_lj2, double **host_lj3, double **host_lj4, double **offset,
+                    double *special_lj, const int nlocal, const int nall, const int max_nbors,
+                    const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen,
+                    double **host_cut_ljsq, double host_cut_coulsq, double *host_special_coul,
+                    const double qqrd2e, const double g_ewald);
 void spical_gpu_clear();
 int **spical_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x,
-                         int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial,
-                         tagint **special, const bool eflag, const bool vflag, const bool eatom,
-                         const bool vatom, int &host_start, int **ilist, int **jnum,
-                         const double cpu_time, bool &success, double *host_q, double *boxlo,
-                         double *prd);
+                           int *host_type, double *sublo, double *subhi, tagint *tag,
+                           int **nspecial, tagint **special, const bool eflag, const bool vflag,
+                           const bool eatom, const bool vatom, int &host_start, int **ilist,
+                           int **jnum, const double cpu_time, bool &success, double *host_q,
+                           double *boxlo, double *prd);
 void spical_gpu_compute(const int ago, const int inum, const int nall, double **host_x,
-                      int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag,
-                      const bool vflag, const bool eatom, const bool vatom, int &host_start,
-                      const double cpu_time, bool &success, double *host_q, const int nlocal,
-                      double *boxlo, double *prd);
+                        int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag,
+                        const bool vflag, const bool eatom, const bool vatom, int &host_start,
+                        const double cpu_time, bool &success, double *host_q, const int nlocal,
+                        double *boxlo, double *prd);
 double spical_gpu_bytes();
 
 #include "lj_spica_common.h"
@@ -111,17 +111,17 @@ void PairLJSPICACoulLongGPU::compute(int eflag, int vflag)
     }
     inum = atom->nlocal;
     firstneigh = spical_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi,
-                                    atom->tag, atom->nspecial, atom->special, eflag, vflag,
-                                    eflag_atom, vflag_atom, host_start, &ilist, &numneigh, cpu_time,
-                                    success, atom->q, domain->boxlo, domain->prd);
+                                      atom->tag, atom->nspecial, atom->special, eflag, vflag,
+                                      eflag_atom, vflag_atom, host_start, &ilist, &numneigh,
+                                      cpu_time, success, atom->q, domain->boxlo, domain->prd);
   } else {
     inum = list->inum;
     ilist = list->ilist;
     numneigh = list->numneigh;
     firstneigh = list->firstneigh;
     spical_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh,
-                     eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->q,
-                     atom->nlocal, domain->boxlo, domain->prd);
+                       eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success, atom->q,
+                       atom->nlocal, domain->boxlo, domain->prd);
   }
   if (!success) error->one(FLERR, "Insufficient memory on accelerator");
 
@@ -144,7 +144,8 @@ void PairLJSPICACoulLongGPU::compute(int eflag, int vflag)
 
 void PairLJSPICACoulLongGPU::init_style()
 {
-  if (!atom->q_flag) error->all(FLERR, "Pair style lj/spica/coul/long/gpu requires atom attribute q");
+  if (!atom->q_flag)
+    error->all(FLERR, "Pair style lj/spica/coul/long/gpu requires atom attribute q");
 
   // Repeat cutsq calculation because done after call to init_style
   double maxcut = -1.0;
@@ -176,10 +177,10 @@ void PairLJSPICACoulLongGPU::init_style()
   int maxspecial = 0;
   if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
-  int success =
-      spical_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset, force->special_lj,
-                    atom->nlocal, atom->nlocal + atom->nghost, mnf, maxspecial, cell_size, gpu_mode,
-                    screen, cut_ljsq, cut_coulsq, force->special_coul, force->qqrd2e, g_ewald);
+  int success = spical_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset,
+                                force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf,
+                                maxspecial, cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
+                                force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success, error, world);
 
   if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL);
@@ -196,7 +197,7 @@ double PairLJSPICACoulLongGPU::memory_usage()
 /* ---------------------------------------------------------------------- */
 template <int EVFLAG, int EFLAG>
 void PairLJSPICACoulLongGPU::cpu_compute(int start, int inum, int *ilist, int *numneigh,
-                                       int **firstneigh)
+                                         int **firstneigh)
 {
   int i, j, ii, jj;
   double qtmp, xtmp, ytmp, ztmp;
diff --git a/src/GPU/pair_lj_spica_gpu.cpp b/src/GPU/pair_lj_spica_gpu.cpp
index 394480428c..24f556a3b6 100644
--- a/src/GPU/pair_lj_spica_gpu.cpp
+++ b/src/GPU/pair_lj_spica_gpu.cpp
@@ -33,19 +33,19 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int spica_gpu_init(const int ntypes, double **cutsq, int **cg_types, double **host_lj1,
-                 double **host_lj2, double **host_lj3, double **host_lj4, double **offset,
-                 double *special_lj, const int nlocal, const int nall, const int max_nbors,
-                 const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen);
+                   double **host_lj2, double **host_lj3, double **host_lj4, double **offset,
+                   double *special_lj, const int nlocal, const int nall, const int max_nbors,
+                   const int maxspecial, const double cell_size, int &gpu_mode, FILE *screen);
 void spica_gpu_clear();
 int **spica_gpu_compute_n(const int ago, const int inum, const int nall, double **host_x,
-                        int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial,
-                        tagint **special, const bool eflag, const bool vflag, const bool eatom,
-                        const bool vatom, int &host_start, int **ilist, int **jnum,
-                        const double cpu_time, bool &success);
-void spica_gpu_compute(const int ago, const int inum, const int nall, double **host_x, int *host_type,
-                     int *ilist, int *numj, int **firstneigh, const bool eflag, const bool vflag,
-                     const bool eatom, const bool vatom, int &host_start, const double cpu_time,
-                     bool &success);
+                          int *host_type, double *sublo, double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag, const bool eatom,
+                          const bool vatom, int &host_start, int **ilist, int **jnum,
+                          const double cpu_time, bool &success);
+void spica_gpu_compute(const int ago, const int inum, const int nall, double **host_x,
+                       int *host_type, int *ilist, int *numj, int **firstneigh, const bool eflag,
+                       const bool vflag, const bool eatom, const bool vatom, int &host_start,
+                       const double cpu_time, bool &success);
 double spica_gpu_bytes();
 
 #include "lj_spica_common.h"
@@ -98,15 +98,15 @@ void PairLJSPICAGPU::compute(int eflag, int vflag)
     inum = atom->nlocal;
     firstneigh =
         spica_gpu_compute_n(neighbor->ago, inum, nall, atom->x, atom->type, sublo, subhi, atom->tag,
-                          atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom,
-                          host_start, &ilist, &numneigh, cpu_time, success);
+                            atom->nspecial, atom->special, eflag, vflag, eflag_atom, vflag_atom,
+                            host_start, &ilist, &numneigh, cpu_time, success);
   } else {
     inum = list->inum;
     ilist = list->ilist;
     numneigh = list->numneigh;
     firstneigh = list->firstneigh;
     spica_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type, ilist, numneigh, firstneigh,
-                    eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success);
+                      eflag, vflag, eflag_atom, vflag_atom, host_start, cpu_time, success);
   }
   if (!success) error->one(FLERR, "Insufficient memory on accelerator");
 
@@ -150,8 +150,8 @@ void PairLJSPICAGPU::init_style()
   if (atom->molecular != Atom::ATOMIC) maxspecial = atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = spica_gpu_init(atom->ntypes + 1, cutsq, lj_type, lj1, lj2, lj3, lj4, offset,
-                             force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf,
-                             maxspecial, cell_size, gpu_mode, screen);
+                               force->special_lj, atom->nlocal, atom->nlocal + atom->nghost, mnf,
+                               maxspecial, cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success, error, world);
 
   if (gpu_mode == GPU_FORCE) neighbor->add_request(this, NeighConst::REQ_FULL);
diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp
index d3ed4db921..576daaff9c 100644
--- a/src/GRANULAR/fix_freeze.cpp
+++ b/src/GRANULAR/fix_freeze.cpp
@@ -73,11 +73,11 @@ void FixFreeze::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index da7af48e82..f59a7fa2e1 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -498,7 +498,7 @@ void FixWallGran::init()
   dt = update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check for FixRigid so can extract rigid body masses
 
@@ -550,9 +550,9 @@ void FixWallGran::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index 013c63172d..df46e27b95 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -102,7 +102,7 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp)
   // this is so final order of Modify:fix will conform to input script
 
   fix_history = nullptr;
-  fix_dummy = dynamic_cast<FixDummy *>( modify->add_fix("NEIGH_HISTORY_GRANULAR_DUMMY all DUMMY"));
+  fix_dummy = dynamic_cast<FixDummy *>(modify->add_fix("NEIGH_HISTORY_GRANULAR_DUMMY all DUMMY"));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1130,7 +1130,7 @@ void PairGranular::init_style()
   // this is so its order in the fix list is preserved
 
   if (use_history && fix_history == nullptr) {
-    fix_history = dynamic_cast<FixNeighHistory *>( modify->replace_fix("NEIGH_HISTORY_GRANULAR_DUMMY",
+    fix_history = dynamic_cast<FixNeighHistory *>(modify->replace_fix("NEIGH_HISTORY_GRANULAR_DUMMY",
                                                           "NEIGH_HISTORY_GRANULAR"
                                                           " all NEIGH_HISTORY "
                                                           + std::to_string(size_history),1));
@@ -1199,7 +1199,7 @@ void PairGranular::init_style()
   // set fix which stores history info
 
   if (size_history > 0) {
-    fix_history = dynamic_cast<FixNeighHistory *>( modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR"));
+    fix_history = dynamic_cast<FixNeighHistory *>(modify->get_fix_by_id("NEIGH_HISTORY_GRANULAR"));
     if (!fix_history) error->all(FLERR,"Could not find pair fix neigh history ID");
   }
 }
diff --git a/src/H5MD/dump_h5md.h b/src/H5MD/dump_h5md.h
index e33f64f54a..7d766e0eec 100644
--- a/src/H5MD/dump_h5md.h
+++ b/src/H5MD/dump_h5md.h
@@ -60,7 +60,7 @@ class DumpH5MD : public Dump {
   void init_style() override;
   int modify_param(int, char **) override;
   void openfile() override;
-  void write_header(bigint) override {};
+  void write_header(bigint) override{};
   void pack(tagint *) override;
   void write_data(int, double *) override;
 
diff --git a/src/INTEL/fix_nve_asphere_intel.cpp b/src/INTEL/fix_nve_asphere_intel.cpp
index fa68c9bb4a..2917edd3e8 100644
--- a/src/INTEL/fix_nve_asphere_intel.cpp
+++ b/src/INTEL/fix_nve_asphere_intel.cpp
@@ -49,7 +49,7 @@ FixNVEAsphereIntel::FixNVEAsphereIntel(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNVEAsphereIntel::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 
diff --git a/src/INTEL/fix_nvt_sllod_intel.cpp b/src/INTEL/fix_nvt_sllod_intel.cpp
index bc13d1d677..eb11c8a7bb 100644
--- a/src/INTEL/fix_nvt_sllod_intel.cpp
+++ b/src/INTEL/fix_nvt_sllod_intel.cpp
@@ -70,7 +70,7 @@ void FixNVTSllodIntel::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp
index e80f542716..65163acb48 100644
--- a/src/INTERLAYER/pair_ilp_tmd.cpp
+++ b/src/INTERLAYER/pair_ilp_tmd.cpp
@@ -43,17 +43,17 @@ using namespace InterLayer;
 #define PGDELTA 1
 
 static const char cite_ilp_tmd[] =
-"ilp/tmd potential doi:10.1021/acs.jctc.1c00782\n"
-   "@Article{Ouyang2021\n"
-   "  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and\n"
-   "    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},\n"
-   "  title = {Anisotropic Interlayer Force Field for Transition\n"
-   "    Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
-   "  journal = {J.~Chem.\\ Theory Comput.},\n"
-   " volume   = 17,\n"
-   " pages    = {7237--7245}\n"
-   " year     = 2021,\n"
-   "}\n\n";
+    "ilp/tmd potential doi:10.1021/acs.jctc.1c00782\n"
+    "@Article{Ouyang2021\n"
+    "  author = {W. Ouyang and R. Sofer and X. Gao and J. Hermann and\n"
+    "    A. Tkatchenko and L. Kronik and M. Urbakh and O. Hod},\n"
+    "  title = {Anisotropic Interlayer Force Field for Transition\n"
+    "    Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n"
+    "  journal = {J.~Chem.\\ Theory Comput.},\n"
+    " volume   = 17,\n"
+    " pages    = {7237--7245}\n"
+    " year     = 2021,\n"
+    "}\n\n";
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index 3427d6fb57..94c182026a 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -121,7 +121,7 @@ void KimInteractions::do_setup(int narg, char **arg)
 
   int ifix = modify->find_fix("KIM_MODEL_STORE");
   if (ifix >= 0) {
-    auto fix_store = dynamic_cast<FixStoreKIM *>( modify->fix[ifix]);
+    auto fix_store = dynamic_cast<FixStoreKIM *>(modify->fix[ifix]);
     model_name = (char *)fix_store->getptr("model_name");
     simulatorModel = (KIM_SimulatorModel *)fix_store->getptr("simulator_model");
   } else error->all(FLERR, "Must use 'kim init' before 'kim interactions'");
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index f3d1815aed..4851338367 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -158,7 +158,7 @@ void KimQuery::command(int narg, char **arg)
       // check if we had a kim init command by finding fix STORE/KIM
       const int ifix = modify->find_fix("KIM_MODEL_STORE");
       if (ifix >= 0) {
-        auto fix_store = dynamic_cast<FixStoreKIM *>( modify->fix[ifix]);
+        auto fix_store = dynamic_cast<FixStoreKIM *>(modify->fix[ifix]);
         char *model_name_c = (char *) fix_store->getptr("model_name");
         model_name = model_name_c;
       } else {
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index dd37d1a838..3746f62a81 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -1633,7 +1633,7 @@ void AtomVecAngleKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1642,6 +1642,7 @@ void AtomVecAngleKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.h b/src/KOKKOS/atom_vec_angle_kokkos.h
index 5dec05f9db..193d4b7635 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.h
+++ b/src/KOKKOS/atom_vec_angle_kokkos.h
@@ -51,7 +51,7 @@ class AtomVecAngleKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 0a78b42227..e291c10c39 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -824,13 +824,14 @@ void AtomVecAtomicKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecAtomicKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.h b/src/KOKKOS/atom_vec_atomic_kokkos.h
index bc4004d2c0..410a0f66e2 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.h
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.h
@@ -44,7 +44,7 @@ class AtomVecAtomicKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   void pack_data(double **) override;
   void write_data(FILE *, int, double **) override;
   double memory_usage() override;
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index ea70f15dcb..bc5db852ae 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -1059,7 +1059,7 @@ void AtomVecBondKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atomKK->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1068,6 +1068,7 @@ void AtomVecBondKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.h b/src/KOKKOS/atom_vec_bond_kokkos.h
index eb3fca3130..573438ed41 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.h
+++ b/src/KOKKOS/atom_vec_bond_kokkos.h
@@ -45,7 +45,7 @@ class AtomVecBondKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 3c0e1d46bb..0cf39938d9 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -957,13 +957,14 @@ void AtomVecChargeKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecChargeKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.h b/src/KOKKOS/atom_vec_charge_kokkos.h
index ceca4c8688..10b482fca5 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.h
+++ b/src/KOKKOS/atom_vec_charge_kokkos.h
@@ -46,7 +46,7 @@ class AtomVecChargeKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int , const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index 1b7ccd97d0..9176de6a67 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -1719,13 +1719,14 @@ void AtomVecDPDKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecDPDKokkos::data_atom(double *coord, imageint imagetmp,
-                                 const std::vector<std::string> &values)
+                                 const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.h b/src/KOKKOS/atom_vec_dpd_kokkos.h
index 1a6b62f4af..338e0f6004 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.h
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.h
@@ -54,7 +54,7 @@ class AtomVecDPDKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index 7322a75b11..807953ef41 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -1491,7 +1491,7 @@ void AtomVecFullKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1500,6 +1500,7 @@ void AtomVecFullKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_full_kokkos.h b/src/KOKKOS/atom_vec_full_kokkos.h
index c1fa9242f4..9fc25b509e 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.h
+++ b/src/KOKKOS/atom_vec_full_kokkos.h
@@ -45,7 +45,7 @@ class AtomVecFullKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index c733e5fe18..d9c3aa89f7 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -971,7 +971,7 @@ void AtomVecHybridKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   atomKK->sync(Host,X_MASK|TAG_MASK|TYPE_MASK|IMAGE_MASK|MASK_MASK|V_MASK|OMEGA_MASK/*|ANGMOM_MASK*/);
 
@@ -980,6 +980,7 @@ void AtomVecHybridKokkos::data_atom(double *coord, imageint imagetmp,
 
   h_tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (h_type[nlocal] <= 0 || h_type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom h_type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.h b/src/KOKKOS/atom_vec_hybrid_kokkos.h
index 6578ecdb9e..f633460634 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.h
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.h
@@ -57,7 +57,7 @@ class AtomVecHybridKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override {return 0;}
   void data_vel(int, const std::vector<std::string> &) override;
   void pack_data(double **) override;
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index 123adedbdf..a9f229c969 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -1892,7 +1892,7 @@ void AtomVecMolecularKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
-                                       const std::vector<std::string> &values)
+                                       const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
@@ -1901,6 +1901,7 @@ void AtomVecMolecularKokkos::data_atom(double *coord, imageint imagetmp,
   h_tag(nlocal) = utils::inumeric(FLERR,values[0],true,lmp);
   h_molecule(nlocal) = utils::inumeric(FLERR,values[1],true,lmp);
   h_type(nlocal) = utils::inumeric(FLERR,values[2],true,lmp);
+  extract = values[2];
   if (h_type(nlocal) <= 0 || h_type(nlocal) > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.h b/src/KOKKOS/atom_vec_molecular_kokkos.h
index 418d800c7b..cca7c3c6d9 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.h
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.h
@@ -51,7 +51,7 @@ class AtomVecMolecularKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.cpp b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
index 206d6c832c..fa952beb5f 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.cpp
@@ -2546,13 +2546,14 @@ void AtomVecSphereKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecSphereKokkos::data_atom(double *coord, imageint imagetmp,
-                                    const std::vector<std::string> &values)
+                                    const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   tag[nlocal] = utils::tnumeric(FLERR,values[0],true,lmp);
   type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_sphere_kokkos.h b/src/KOKKOS/atom_vec_sphere_kokkos.h
index 05bfeb6eb4..fee46ff5cf 100644
--- a/src/KOKKOS/atom_vec_sphere_kokkos.h
+++ b/src/KOKKOS/atom_vec_sphere_kokkos.h
@@ -58,7 +58,7 @@ class AtomVecSphereKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void data_vel(int, const std::vector<std::string> &) override;
   int data_vel_hybrid(int, const std::vector<std::string> &, int) override;
diff --git a/src/KOKKOS/atom_vec_spin_kokkos.cpp b/src/KOKKOS/atom_vec_spin_kokkos.cpp
index 7722241756..3d22cbd183 100644
--- a/src/KOKKOS/atom_vec_spin_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_spin_kokkos.cpp
@@ -1058,13 +1058,14 @@ void AtomVecSpinKokkos::create_atom(int itype, double *coord)
 ------------------------------------------------------------------------- */
 
 void AtomVecSpinKokkos::data_atom(double *coord, imageint imagetmp,
-                                  const std::vector<std::string> &values)
+                                  const std::vector<std::string> &values, std::string &extract)
 {
   int nlocal = atom->nlocal;
   if (nlocal == nmax) grow(0);
 
   h_tag[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
   h_type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
+  extract = values[1];
   if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
     error->one(FLERR,"Invalid atom type in Atoms section of data file");
 
diff --git a/src/KOKKOS/atom_vec_spin_kokkos.h b/src/KOKKOS/atom_vec_spin_kokkos.h
index ab0d14e08e..3f48ad323a 100644
--- a/src/KOKKOS/atom_vec_spin_kokkos.h
+++ b/src/KOKKOS/atom_vec_spin_kokkos.h
@@ -45,7 +45,7 @@ class AtomVecSpinKokkos : public AtomVecKokkos {
   int pack_restart(int, double *) override;
   int unpack_restart(double *) override;
   void create_atom(int, double *) override;
-  void data_atom(double *, imageint, const std::vector<std::string> &) override;
+  void data_atom(double *, imageint, const std::vector<std::string> &, std::string &) override;
   int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
   void pack_data(double **) override;
   int pack_data_hybrid(int, double *) override;
diff --git a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
index 1ddf943e7d..a2ba6bff63 100644
--- a/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
+++ b/src/KOKKOS/compute_ave_sphere_atom_kokkos.h
@@ -46,7 +46,7 @@ template <class DeviceType> class ComputeAveSphereAtomKokkos : public ComputeAve
   void operator()(TagComputeAveSphereAtom, const int &) const;
 
  private:
-  double adof,mvv2e,mv2d,boltz;
+  double adof, mvv2e, mv2d, boltz;
 
   typename AT::t_x_array x;
   typename AT::t_v_array v;
diff --git a/src/KSPACE/fft3d.h b/src/KSPACE/fft3d.h
index d365dec029..3d15be9e2b 100644
--- a/src/KSPACE/fft3d.h
+++ b/src/KSPACE/fft3d.h
@@ -13,7 +13,6 @@
 
 #include <mpi.h>
 
-
 #include "lmpfftsettings.h"
 
 // -------------------------------------------------------------------------
diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index b1717a891d..b4beaa9766 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -249,8 +249,8 @@ void PairBuckLongCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // setup force tables
@@ -264,7 +264,7 @@ void PairBuckLongCoulLong::init_style()
     int list_style = NeighConst::REQ_DEFAULT;
 
     if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-      auto respa = dynamic_cast<Respa *>( update->integrate);
+      auto respa = dynamic_cast<Respa *>(update->integrate);
       if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
       if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
     }
diff --git a/src/KSPACE/pair_lj_charmm_coul_long.cpp b/src/KSPACE/pair_lj_charmm_coul_long.cpp
index 6e39a4f56f..d1ca3117e9 100644
--- a/src/KSPACE/pair_lj_charmm_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmm_coul_long.cpp
@@ -690,7 +690,7 @@ void PairLJCharmmCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -713,8 +713,8 @@ void PairLJCharmmCoulLong::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     cut_in_off = cut_respa[0];
     cut_in_on = cut_respa[1];
     cut_out_on = cut_respa[2];
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index a4741a56a2..02dd4ac541 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -741,7 +741,7 @@ void PairLJCharmmfswCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -775,8 +775,8 @@ void PairLJCharmmfswCoulLong::init_style()
   // set & error check interior rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) {
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) {
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     if (MIN(cut_lj,cut_coul) < cut_respa[3])
       error->all(FLERR,"Pair cutoff < Respa interior cutoff");
     if (cut_lj_inner < cut_respa[1])
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index 0ffdde24de..da9a783dec 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -658,7 +658,7 @@ void PairLJCutCoulLong::init_style()
   int list_style = NeighConst::REQ_DEFAULT;
 
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-    auto respa = dynamic_cast<Respa *>( update->integrate);
+    auto respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
     if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
   }
@@ -669,8 +669,8 @@ void PairLJCutCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // insure use of KSpace long-range solver, set g_ewald
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 742f424b95..c1bba53d75 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -242,8 +242,8 @@ void PairLJLongCoulLong::init_style()
   // set rRESPA cutoffs
 
   if (utils::strmatch(update->integrate_style,"^respa") &&
-      (dynamic_cast<Respa *>( update->integrate))->level_inner >= 0)
-    cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+      (dynamic_cast<Respa *>(update->integrate))->level_inner >= 0)
+    cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
   else cut_respa = nullptr;
 
   // setup force tables
@@ -257,7 +257,7 @@ void PairLJLongCoulLong::init_style()
     int list_style = NeighConst::REQ_DEFAULT;
 
     if (update->whichflag == 1 && utils::strmatch(update->integrate_style, "^respa")) {
-      auto respa = dynamic_cast<Respa *>( update->integrate);
+      auto respa = dynamic_cast<Respa *>(update->integrate);
       if (respa->level_inner >= 0) list_style = NeighConst::REQ_RESPA_INOUT;
       if (respa->level_middle >= 0) list_style = NeighConst::REQ_RESPA_ALL;
     }
diff --git a/src/MACHDYN/pair_smd_tlsph.cpp b/src/MACHDYN/pair_smd_tlsph.cpp
index 6a55948426..6c8f286fe5 100644
--- a/src/MACHDYN/pair_smd_tlsph.cpp
+++ b/src/MACHDYN/pair_smd_tlsph.cpp
@@ -143,11 +143,11 @@ void PairTlsph::PreCompute() {
   int nlocal = atom->nlocal;
   int jnum, jj, i, j, itype, idim;
 
-  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->partner;
-  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->npartner;
-  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wfd_list;
-  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wf_list;
-  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->degradation_ij;
+  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->partner;
+  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->npartner;
+  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wfd_list;
+  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wf_list;
+  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->degradation_ij;
   double r0, r0Sq, wf, wfd, h, irad, voli, volj, scale, shepardWeight;
   Vector3d dx, dx0, dv, g;
   Matrix3d Ktmp, Ftmp, Fdottmp, L, U, eye;
@@ -421,12 +421,12 @@ void PairTlsph::ComputeForces(int eflag, int vflag) {
   Vector3d xi, xj, vi, vj, f_visc, sumForces, f_spring;
   int periodic = (domain->xperiodic || domain->yperiodic || domain->zperiodic);
 
-  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->partner;
-  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->npartner;
-  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wfd_list;
-  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->wf_list;
-  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->degradation_ij;
-  float **energy_per_bond = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[ifix_tlsph]))->energy_per_bond;
+  tagint **partner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->partner;
+  int *npartner = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->npartner;
+  float **wfd_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wfd_list;
+  float **wf_list = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->wf_list;
+  float **degradation_ij = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->degradation_ij;
+  float **energy_per_bond = (dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[ifix_tlsph]))->energy_per_bond;
   Matrix3d eye;
   eye.setIdentity();
 
@@ -1612,7 +1612,7 @@ void PairTlsph::init_style() {
     fixarg[2] = (char *) "SMD_TLSPH_NEIGHBORS";
     modify->add_fix(3, fixarg);
     delete[] fixarg;
-    fix_tlsph_reference_configuration = dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>( modify->fix[modify->nfix - 1]);
+    fix_tlsph_reference_configuration = dynamic_cast<FixSMD_TLSPH_ReferenceConfiguration *>(modify->fix[modify->nfix - 1]);
     fix_tlsph_reference_configuration->pair = this;
   }
 
diff --git a/src/MACHDYN/pair_smd_tlsph.h b/src/MACHDYN/pair_smd_tlsph.h
index abcf05ba75..6b4cb229a5 100644
--- a/src/MACHDYN/pair_smd_tlsph.h
+++ b/src/MACHDYN/pair_smd_tlsph.h
@@ -59,17 +59,17 @@ class PairTlsph : public Pair {
   void PreCompute();
   void ComputeForces(int eflag, int vflag);
   void effective_longitudinal_modulus(const int itype, const double dt, const double d_iso,
-                                      const double p_rate, const Eigen::Matrix3d& d_dev,
-                                      const Eigen::Matrix3d& sigma_dev_rate, const double damage,
+                                      const double p_rate, const Eigen::Matrix3d &d_dev,
+                                      const Eigen::Matrix3d &sigma_dev_rate, const double damage,
                                       double &K_eff, double &mu_eff, double &M_eff);
 
   void ComputePressure(const int i, const double rho, const double mass_specific_energy,
                        const double vol_specific_energy, const double pInitial, const double d_iso,
                        double &pFinal, double &p_rate);
-  void ComputeStressDeviator(const int i, const Eigen::Matrix3d& sigmaInitial_dev,
-                             const Eigen::Matrix3d& d_dev, Eigen::Matrix3d &sigmaFinal_dev,
+  void ComputeStressDeviator(const int i, const Eigen::Matrix3d &sigmaInitial_dev,
+                             const Eigen::Matrix3d &d_dev, Eigen::Matrix3d &sigmaFinal_dev,
                              Eigen::Matrix3d &sigma_dev_rate, double &plastic_strain_increment);
-  void ComputeDamage(const int i, const Eigen::Matrix3d& strain, const Eigen::Matrix3d& sigmaFinal,
+  void ComputeDamage(const int i, const Eigen::Matrix3d &strain, const Eigen::Matrix3d &sigmaFinal,
                      Eigen::Matrix3d &sigma_damaged);
 
  protected:
diff --git a/src/MACHDYN/pair_smd_triangulated_surface.h b/src/MACHDYN/pair_smd_triangulated_surface.h
index 64acae2576..0c07d81a3a 100644
--- a/src/MACHDYN/pair_smd_triangulated_surface.h
+++ b/src/MACHDYN/pair_smd_triangulated_surface.h
@@ -47,8 +47,8 @@ class PairTriSurf : public Pair {
   void init_style() override;
   void init_list(int, class NeighList *) override;
   double memory_usage() override;
-  void PointTriangleDistance(const Eigen::Vector3d& P, const Eigen::Vector3d& TRI1,
-                             const Eigen::Vector3d& TRI2, const Eigen::Vector3d& TRI3,
+  void PointTriangleDistance(const Eigen::Vector3d &P, const Eigen::Vector3d &TRI1,
+                             const Eigen::Vector3d &TRI2, const Eigen::Vector3d &TRI3,
                              Eigen::Vector3d &CP, double &dist);
   double clamp(const double a, const double min, const double max);
   void *extract(const char *, int &) override;
diff --git a/src/MACHDYN/pair_smd_ulsph.h b/src/MACHDYN/pair_smd_ulsph.h
index 4f50367e8e..0cd6eefb83 100644
--- a/src/MACHDYN/pair_smd_ulsph.h
+++ b/src/MACHDYN/pair_smd_ulsph.h
@@ -53,12 +53,13 @@ class PairULSPH : public Pair {
   void *extract(const char *, int &) override;
   void PreCompute();
   void PreCompute_DensitySummation();
-  double effective_shear_modulus(const Eigen::Matrix3d& d_dev, const Eigen::Matrix3d& deltaStressDev,
-                                 const double dt, const int itype);
+  double effective_shear_modulus(const Eigen::Matrix3d &d_dev,
+                                 const Eigen::Matrix3d &deltaStressDev, const double dt,
+                                 const int itype);
 
   Eigen::Vector3d ComputeHourglassForce(const int i, const int itype, const int j, const int jtype,
-                                        const Eigen::Vector3d& dv, const Eigen::Vector3d& xij,
-                                        const Eigen::Vector3d& g, const double c_ij,
+                                        const Eigen::Vector3d &dv, const Eigen::Vector3d &xij,
+                                        const Eigen::Vector3d &g, const double c_ij,
                                         const double mu_ij, const double rho_ij);
 
  protected:
diff --git a/src/MACHDYN/smd_material_models.h b/src/MACHDYN/smd_material_models.h
index dd7130d77a..769b2aa375 100644
--- a/src/MACHDYN/smd_material_models.h
+++ b/src/MACHDYN/smd_material_models.h
@@ -44,18 +44,18 @@ void PerfectGasEOS(const double gamma, const double vol, const double mass, cons
 /*
  * Material strength models
  */
-void LinearStrength(const double mu, const Eigen::Matrix3d& sigmaInitial_dev,
-                    const Eigen::Matrix3d& d_dev, const double dt, Eigen::Matrix3d &sigmaFinal_dev__,
-                    Eigen::Matrix3d &sigma_dev_rate__);
+void LinearStrength(const double mu, const Eigen::Matrix3d &sigmaInitial_dev,
+                    const Eigen::Matrix3d &d_dev, const double dt,
+                    Eigen::Matrix3d &sigmaFinal_dev__, Eigen::Matrix3d &sigma_dev_rate__);
 void LinearPlasticStrength(const double G, const double yieldStress,
-                           const Eigen::Matrix3d& sigmaInitial_dev, const Eigen::Matrix3d& d_dev,
+                           const Eigen::Matrix3d &sigmaInitial_dev, const Eigen::Matrix3d &d_dev,
                            const double dt, Eigen::Matrix3d &sigmaFinal_dev__,
                            Eigen::Matrix3d &sigma_dev_rate__, double &plastic_strain_increment);
 void JohnsonCookStrength(const double G, const double cp, const double espec, const double A,
                          const double B, const double a, const double C, const double epdot0,
                          const double T0, const double Tmelt, const double M, const double dt,
                          const double ep, const double epdot,
-                         const Eigen::Matrix3d& sigmaInitial_dev, const Eigen::Matrix3d& d_dev,
+                         const Eigen::Matrix3d &sigmaInitial_dev, const Eigen::Matrix3d &d_dev,
                          Eigen::Matrix3d &sigmaFinal_dev__, Eigen::Matrix3d &sigma_dev_rate__,
                          double &plastic_strain_increment);
 
@@ -63,9 +63,9 @@ void JohnsonCookStrength(const double G, const double cp, const double espec, co
  * Damage models
  */
 
-bool IsotropicMaxStrainDamage(const Eigen::Matrix3d& E, const double maxStrain);
-bool IsotropicMaxStressDamage(const Eigen::Matrix3d& E, const double maxStrain);
-double JohnsonCookFailureStrain(const double p, const Eigen::Matrix3d& Sdev, const double d1,
+bool IsotropicMaxStrainDamage(const Eigen::Matrix3d &E, const double maxStrain);
+bool IsotropicMaxStressDamage(const Eigen::Matrix3d &E, const double maxStrain);
+double JohnsonCookFailureStrain(const double p, const Eigen::Matrix3d &Sdev, const double d1,
                                 const double d2, const double d3, const double d4,
                                 const double epdot0, const double epdot);
 
diff --git a/src/MANIFOLD/fix_manifoldforce.cpp b/src/MANIFOLD/fix_manifoldforce.cpp
index 7542205f8f..9e56b624d7 100644
--- a/src/MANIFOLD/fix_manifoldforce.cpp
+++ b/src/MANIFOLD/fix_manifoldforce.cpp
@@ -124,11 +124,11 @@ void FixManifoldForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/MANIFOLD/manifold.h b/src/MANIFOLD/manifold.h
index 5cabe459b2..ab4319fd80 100644
--- a/src/MANIFOLD/manifold.h
+++ b/src/MANIFOLD/manifold.h
@@ -83,7 +83,10 @@ namespace user_manifold {
     return largest;
   }
 
-  inline double dot(double *a, double *b) { return a[0] * b[0] + a[1] * b[1] + a[2] * b[2]; }
+  inline double dot(double *a, double *b)
+  {
+    return a[0] * b[0] + a[1] * b[1] + a[2] * b[2];
+  }
 
 }    // namespace user_manifold
 
diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index cf9441da1e..23a4d49566 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -119,14 +119,14 @@ void FixQEQComb::init()
   if (!atom->q_flag)
     error->all(FLERR,"Fix qeq/comb requires atom attribute q");
 
-  comb3 = dynamic_cast<PairComb3 *>( force->pair_match("^comb3",0));
-  if (!comb3) comb = dynamic_cast<PairComb *>( force->pair_match("^comb",0));
+  comb3 = dynamic_cast<PairComb3 *>(force->pair_match("^comb3",0));
+  if (!comb3) comb = dynamic_cast<PairComb *>(force->pair_match("^comb",0));
 
   if (comb == nullptr && comb3 == nullptr)
     error->all(FLERR,"Must use pair_style comb or comb3 with fix qeq/comb");
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -154,9 +154,9 @@ void FixQEQComb::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
   firstflag = 0;
 }
diff --git a/src/MANYBODY/pair_meam_spline.h b/src/MANYBODY/pair_meam_spline.h
index 34ebb7858f..5d692b98f2 100644
--- a/src/MANYBODY/pair_meam_spline.h
+++ b/src/MANYBODY/pair_meam_spline.h
@@ -197,10 +197,16 @@ class PairMEAMSpline : public Pair {
     }
 
     /// Returns the number of bytes used by this function object.
-    double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; }
+    double memory_usage() const
+    {
+      return sizeof(*this) + sizeof(X[0]) * N * 3;
+    }
 
     /// Returns the cutoff radius of this function.
-    double cutoff() const { return X[N - 1]; }
+    double cutoff() const
+    {
+      return X[N - 1];
+    }
 
     /// Writes a Gnuplot script that plots the spline function.
     void writeGnuplot(const char *filename, const char *title = nullptr) const;
diff --git a/src/MANYBODY/pair_meam_sw_spline.h b/src/MANYBODY/pair_meam_sw_spline.h
index 8e91ac0b2f..b2f5fd7f67 100644
--- a/src/MANYBODY/pair_meam_sw_spline.h
+++ b/src/MANYBODY/pair_meam_sw_spline.h
@@ -187,10 +187,16 @@ class PairMEAMSWSpline : public Pair {
     }
 
     /// Returns the number of bytes used by this function object.
-    double memory_usage() const { return sizeof(*this) + sizeof(X[0]) * N * 3; }
+    double memory_usage() const
+    {
+      return sizeof(*this) + sizeof(X[0]) * N * 3;
+    }
 
     /// Returns the cutoff radius of this function.
-    double cutoff() const { return X[N - 1]; }
+    double cutoff() const
+    {
+      return X[N - 1];
+    }
 
     /// Writes a Gnuplot script that plots the spline function.
     void writeGnuplot(const char *filename, const char *title = nullptr) const;
diff --git a/src/MANYBODY/pair_sw_angle_table.h b/src/MANYBODY/pair_sw_angle_table.h
index e8ff8f82cd..04404210bd 100644
--- a/src/MANYBODY/pair_sw_angle_table.h
+++ b/src/MANYBODY/pair_sw_angle_table.h
@@ -55,8 +55,8 @@ class PairSWAngleTable : public PairSW {
   ParamTable *table_params;    // tabulated parameter set for an I-J-K interaction
 
   void read_file(char *) override;
-  void threebody_table(Param *, Param *, ParamTable *, double, double, double *, double *,
-                       double *, double *, int, double &);
+  void threebody_table(Param *, Param *, ParamTable *, double, double, double *, double *, double *,
+                       double *, int, double &);
 
   void read_table(Table *, char *, char *);
   void spline_table(Table *);
diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp
index 71408d8aed..7bd70e93ec 100644
--- a/src/MC/fix_bond_break.cpp
+++ b/src/MC/fix_bond_break.cpp
@@ -149,7 +149,7 @@ int FixBondBreak::setmask()
 void FixBondBreak::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // enable angle/dihedral/improper breaking if any defined
 
diff --git a/src/MC/fix_bond_break.h b/src/MC/fix_bond_break.h
index 6fdb6a3a20..630b6cac90 100644
--- a/src/MC/fix_bond_break.h
+++ b/src/MC/fix_bond_break.h
@@ -26,6 +26,7 @@ namespace LAMMPS_NS {
 
 class FixBondBreak : public Fix {
   friend class FixSRPREACT;
+
  public:
   FixBondBreak(class LAMMPS *, int, char **);
   ~FixBondBreak() override;
diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index 2550e881d6..6651dd9d13 100644
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -235,7 +235,7 @@ int FixBondCreate::setmask()
 void FixBondCreate::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check cutoff for iatomtype,jatomtype
 
diff --git a/src/MC/fix_bond_create.h b/src/MC/fix_bond_create.h
index 469394af32..9fc77cc427 100644
--- a/src/MC/fix_bond_create.h
+++ b/src/MC/fix_bond_create.h
@@ -26,6 +26,7 @@ namespace LAMMPS_NS {
 
 class FixBondCreate : public Fix {
   friend class FixSRPREACT;
+
  public:
   FixBondCreate(class LAMMPS *, int, char **);
   ~FixBondCreate() override;
diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp
index 12bd6938aa..18b0a8f8c2 100644
--- a/src/MDI/fix_mdi_qm.cpp
+++ b/src/MDI/fix_mdi_qm.cpp
@@ -25,7 +25,7 @@ using namespace FixConst;
 
 enum { NATIVE, REAL, METAL };    // LAMMPS units which MDI supports
 
-#define MAXELEMENT 103           // used elsewhere in MDI package
+#define MAXELEMENT 103    // used elsewhere in MDI package
 
 /* ---------------------------------------------------------------------- */
 
@@ -33,8 +33,7 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
   // check requirements for LAMMPS to work with MDI as an engine
 
-  if (atom->tag_enable == 0)
-    error->all(FLERR, "Cannot use MDI engine without atom IDs");
+  if (atom->tag_enable == 0) error->all(FLERR, "Cannot use MDI engine without atom IDs");
   if (atom->natoms && atom->tag_consecutive() == 0)
     error->all(FLERR, "MDI engine requires consecutive atom IDs");
 
@@ -55,41 +54,51 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 
   int iarg = 3;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"virial") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      if (strcmp(arg[iarg+1],"yes") == 0) virialflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) virialflag = 0;
-      else error->all(FLERR,"Illegal fix mdi/qm command");
+    if (strcmp(arg[iarg], "virial") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg + 1], "yes") == 0)
+        virialflag = 1;
+      else if (strcmp(arg[iarg + 1], "no") == 0)
+        virialflag = 0;
+      else
+        error->all(FLERR, "Illegal fix mdi/qm command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"add") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      if (strcmp(arg[iarg+1],"yes") == 0) addflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) addflag = 0;
-      else error->all(FLERR,"Illegal fix mdi/qm command");
+    } else if (strcmp(arg[iarg], "add") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg + 1], "yes") == 0)
+        addflag = 1;
+      else if (strcmp(arg[iarg + 1], "no") == 0)
+        addflag = 0;
+      else
+        error->all(FLERR, "Illegal fix mdi/qm command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"every") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      every = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (every <= 0) error->all(FLERR,"Illegal fix mdi/qm command");
+    } else if (strcmp(arg[iarg], "every") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command");
+      every = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (every <= 0) error->all(FLERR, "Illegal fix mdi/qm command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"connect") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      if (strcmp(arg[iarg+1],"yes") == 0) connectflag = 1;
-      else if (strcmp(arg[iarg+1],"no") == 0) connectflag = 0;
-      else error->all(FLERR,"Illegal fix mdi/qm command");
+    } else if (strcmp(arg[iarg], "connect") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qm command");
+      if (strcmp(arg[iarg + 1], "yes") == 0)
+        connectflag = 1;
+      else if (strcmp(arg[iarg + 1], "no") == 0)
+        connectflag = 0;
+      else
+        error->all(FLERR, "Illegal fix mdi/qm command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"elements") == 0) {
+    } else if (strcmp(arg[iarg], "elements") == 0) {
       int ntypes = atom->ntypes;
-      if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal fix mdi/qm command");
-      delete [] elements;
-      elements = new int[ntypes+1];
+      if (iarg + ntypes + 1 > narg) error->all(FLERR, "Illegal fix mdi/qm command");
+      delete[] elements;
+      elements = new int[ntypes + 1];
       for (int i = 1; i <= ntypes; i++) {
-        elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp);
+        elements[i] = utils::inumeric(FLERR, arg[iarg + i], false, lmp);
         if (elements[i] < 1 || elements[i] > MAXELEMENT)
-          error->all(FLERR,"Illegal fix mdi/qm command");
+          error->all(FLERR, "Illegal fix mdi/qm command");
       }
-      iarg += ntypes+1;
-    } else error->all(FLERR,"Illegal fix mdi/qm command");
+      iarg += ntypes + 1;
+    } else
+      error->all(FLERR, "Illegal fix mdi/qm command");
   }
 
   // fix output settings are based on optional keywords
@@ -217,26 +226,26 @@ void FixMDIQM::init()
         plugin = 1;
         int method;
         MDI_Get_method(&method, mdicomm);
-        if (method != MDI_PLUGIN)
-          error->all(FLERR, "MDI internal error for plugin engine");
+        if (method != MDI_PLUGIN) error->all(FLERR, "MDI internal error for plugin engine");
       }
 
-    // connection should have been already made by "mdi connect" command
-    // only works for stand-alone engines
+      // connection should have been already made by "mdi connect" command
+      // only works for stand-alone engines
 
     } else {
       plugin = 0;
 
       if (lmp->mdicomm == nullptr)
-        error->all(FLERR,"Fix mdi/qm is not connected to engine via mdi connect");
+        error->all(FLERR, "Fix mdi/qm is not connected to engine via mdi connect");
 
       int nbytes = sizeof(MDI_Comm);
       char *ptrcomm = (char *) lmp->mdicomm;
-      memcpy(&mdicomm,ptrcomm,nbytes);
+      memcpy(&mdicomm, ptrcomm, nbytes);
     }
   }
 
   // send natoms, atom types or elements, and simulation box to engine
+  // confirm engine count of NATOMS is correct
   // this will trigger setup of a new system
   // subsequent calls in post_force() will be for same system until new init()
 
@@ -245,36 +254,41 @@ void FixMDIQM::init()
   int natoms_exists;
   int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &natoms_exists);
   if (ierr) error->all(FLERR, "MDI: >NATOMS command check");
-  if ( natoms_exists ) {
+  MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world);
 
+  if (natoms_exists) {
     ierr = MDI_Send_command(">NATOMS", mdicomm);
     if (ierr) error->all(FLERR, "MDI: >NATOMS command");
-    int n = static_cast<int> (atom->natoms);
+    int n = static_cast<int>(atom->natoms);
     ierr = MDI_Send(&n, 1, MDI_INT, mdicomm);
     if (ierr) error->all(FLERR, "MDI: >NATOMS data");
 
-  } else { // confirm that the engine's NATOMS is correct
-
+  } else {
     ierr = MDI_Send_command("<NATOMS", mdicomm);
     if (ierr) error->all(FLERR, "MDI: <NATOMS command");
     int n;
     ierr = MDI_Recv(&n, 1, MDI_INT, mdicomm);
     if (ierr) error->all(FLERR, "MDI: <NATOMS data");
-    if ( n != atom->natoms ) error->all(FLERR, "MDI: Engine has the wrong number of atoms, and does not support the >NATOMS command.");
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
 
+    if (n != atom->natoms)
+      error->all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command");
   }
 
   int elements_exists;
   int types_exists;
   ierr = MDI_Check_command_exists("@DEFAULT", ">ELEMENTS", mdicomm, &elements_exists);
   if (ierr) error->all(FLERR, "MDI: >ELEMENTS command check");
+  MPI_Bcast(&elements_exists, 1, MPI_INT, 0, world);
+
   ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists);
   if (ierr) error->all(FLERR, "MDI: >TYPES command check");
-  if ( elements && elements_exists ) {
-      send_elements();
-  } else if ( types_exists ) {
-      send_types();
-  }
+  MPI_Bcast(&types_exists, 1, MPI_INT, 0, world);
+
+  if (elements && elements_exists)
+    send_elements();
+  else if (types_exists)
+    send_types();
   send_box();
 }
 
@@ -301,8 +315,7 @@ void FixMDIQM::post_force(int vflag)
 
   // if simulation box dynamically changes, send current box to MDI engine
 
-  if (domain->box_change_size || domain->box_change_shape)
-    send_box();
+  if (domain->box_change_size || domain->box_change_shape) send_box();
 
   // gather all coords, ordered by atomID
 
@@ -319,7 +332,7 @@ void FixMDIQM::post_force(int vflag)
     buf3[3 * index + 2] = x[i][2] * lmp2mdi_length;
   }
 
-  int n = static_cast<int> (atom->natoms);
+  int n = static_cast<int>(atom->natoms);
   MPI_Reduce(buf3, buf3all, 3 * n, MPI_DOUBLE, MPI_SUM, 0, world);
 
   // send current coords to MDI engine
@@ -358,7 +371,6 @@ void FixMDIQM::post_force(int vflag)
     fqm[i][2] = buf3[3 * index + 2] * mdi2lmp_force;
   }
 
-
   // optionally add forces to owned atoms
   // use atomID of local atoms to index into ordered buf3
 
@@ -372,7 +384,8 @@ void FixMDIQM::post_force(int vflag)
     }
   }
 
-  // optionally request stress tensor from MDI engine, convert to virial
+  // optionally request stress tensor from MDI engine, convert to 6-value virial
+  // MDI defines virial tensor as intensive (divided by volume), LAMMPS does not
   // qm_virial = fix output for global QM virial
 
   if (virialflag) {
@@ -385,9 +398,9 @@ void FixMDIQM::post_force(int vflag)
     qm_virial_symmetric[0] = qm_virial[0] * mdi2lmp_pressure;
     qm_virial_symmetric[1] = qm_virial[4] * mdi2lmp_pressure;
     qm_virial_symmetric[2] = qm_virial[8] * mdi2lmp_pressure;
-    qm_virial_symmetric[3] = 0.5*(qm_virial[1]+qm_virial[3]) * mdi2lmp_pressure;
-    qm_virial_symmetric[4] = 0.5*(qm_virial[2]+qm_virial[6]) * mdi2lmp_pressure;
-    qm_virial_symmetric[5] = 0.5*(qm_virial[5]+qm_virial[7]) * mdi2lmp_pressure;
+    qm_virial_symmetric[3] = 0.5 * (qm_virial[1] + qm_virial[3]) * mdi2lmp_pressure;
+    qm_virial_symmetric[4] = 0.5 * (qm_virial[2] + qm_virial[6]) * mdi2lmp_pressure;
+    qm_virial_symmetric[5] = 0.5 * (qm_virial[5] + qm_virial[7]) * mdi2lmp_pressure;
   }
 
   // optionally set fix->virial
@@ -402,8 +415,7 @@ void FixMDIQM::post_force(int vflag)
       volume = domain->xprd * domain->yprd;
     else if (domain->dimension == 3)
       volume = domain->xprd * domain->yprd * domain->zprd;
-    for (int i = 0; i < 6; i++)
-      virial[i] = qm_virial_symmetric[i]*volume/nprocs;
+    for (int i = 0; i < 6; i++) virial[i] = qm_virial_symmetric[i] * volume / nprocs;
   }
 }
 
@@ -447,10 +459,9 @@ void FixMDIQM::reallocate()
 
   if (atom->natoms > maxbuf) {
     bigint nsize = atom->natoms * 3;
-    if (nsize > MAXSMALLINT)
-      error->all(FLERR, "Natoms too large to use with fix mdi/qm");
+    if (nsize > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with fix mdi/qm");
 
-    maxbuf = static_cast<int> (atom->natoms);
+    maxbuf = static_cast<int>(atom->natoms);
     memory->destroy(ibuf1);
     memory->destroy(buf3);
     memory->destroy(buf3all);
@@ -467,7 +478,7 @@ void FixMDIQM::reallocate()
 
 void FixMDIQM::send_types()
 {
-  int n = static_cast<int> (atom->natoms);
+  int n = static_cast<int>(atom->natoms);
   memset(ibuf1, 0, n * sizeof(int));
 
   // use local atomID to index into ordered ibuf1
@@ -496,7 +507,7 @@ void FixMDIQM::send_types()
 
 void FixMDIQM::send_elements()
 {
-  int n = static_cast<int> (atom->natoms);
+  int n = static_cast<int>(atom->natoms);
   memset(ibuf1, 0, n * sizeof(int));
 
   // use local atomID to index into ordered ibuf1
@@ -530,7 +541,9 @@ void FixMDIQM::send_box()
   int celldispl_exists;
   int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &celldispl_exists);
   if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check");
-  if ( celldispl_exists ) {
+  MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world);
+
+  if (celldispl_exists) {
     ierr = MDI_Send_command(">CELL_DISPL", mdicomm);
     if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command");
     cell[0] = domain->boxlo[0] * lmp2mdi_length;
@@ -608,18 +621,17 @@ void FixMDIQM::unit_conversions()
     mdi2lmp_force = angstrom_to_bohr / ev_to_hartree;
   }
 
-  // pressure or stress units = force/area = energy/volume
+  // stress units = force/area = energy/volume
 
   mdi2lmp_pressure = 1.0;
   lmp2mdi_pressure = 1.0;
 
   if (lmpunits == REAL) {
     lmp2mdi_pressure = (kelvin_to_hartree / force->boltz) /
-        (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p;
+        (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr);
     mdi2lmp_pressure = 1.0 / lmp2mdi_pressure;
   } else if (lmpunits == METAL) {
-    lmp2mdi_pressure =
-        ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr) / force->nktv2p;
+    lmp2mdi_pressure = ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr);
     mdi2lmp_pressure = 1.0 / lmp2mdi_pressure;
   }
 }
diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h
index 11180925b1..e06de83d4a 100644
--- a/src/MDI/fix_mdi_qm.h
+++ b/src/MDI/fix_mdi_qm.h
@@ -40,7 +40,7 @@ class FixMDIQM : public Fix {
 
  private:
   int nprocs;
-  int every,virialflag,addflag,connectflag;
+  int every, virialflag, addflag, connectflag;
   int plugin;
   int maxlocal;
   int sumflag;
@@ -48,7 +48,7 @@ class FixMDIQM : public Fix {
 
   double qm_energy;
   int lmpunits;
-  double qm_virial[9],qm_virial_symmetric[6];
+  double qm_virial[9], qm_virial_symmetric[6];
   double **fqm;
 
   MDI_Comm mdicomm;
diff --git a/src/MDI/library_mdi.cpp b/src/MDI/library_mdi.cpp
index ad2e995b4c..10f2531b24 100644
--- a/src/MDI/library_mdi.cpp
+++ b/src/MDI/library_mdi.cpp
@@ -23,12 +23,8 @@
 #define LAMMPS_LIB_MPI 1
 #include "library.h"
 
-#include "mdi_engine.h"
-
 #include <cstring>
 
-using namespace LAMMPS_NS;
-
 /* ---------------------------------------------------------------------- */
 
 /** Initialize an instance of LAMMPS as an MDI plugin
@@ -52,15 +48,16 @@ command-line argument, which must be provided by the MDI driver.
  * \param  class_obj  pointer to an instance of an mdi/engine fix cast to ``void *``.
  * \return 0 on no error. */
 
-int MDI_Plugin_init_lammps()
+int MDI_Plugin_init_lammps(void *plugin_state)
 {
   // initialize MDI
 
   int mdi_argc;
   char **mdi_argv;
+
+  if (MDI_Set_plugin_state(plugin_state)) MPI_Abort(MPI_COMM_WORLD, 1);
   if (MDI_Plugin_get_argc(&mdi_argc)) MPI_Abort(MPI_COMM_WORLD, 1);
   if (MDI_Plugin_get_argv(&mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1);
-  if (MDI_Init(&mdi_argc, &mdi_argv)) MPI_Abort(MPI_COMM_WORLD, 1);
 
   // get the MPI intra-communicator for this code
 
@@ -90,14 +87,23 @@ int MDI_Plugin_init_lammps()
   if (!found_filename) MPI_Abort(MPI_COMM_WORLD, 1);
 
   // create and run a LAMMPS instance
-  // lammps_open() expects a first arg (not used) which is executable name
-  // same as if called from main.cpp
+  // need to add an initial pseudo arg to mdi_argc & mdi_argv
+  // b/c lammps_open() expects first arg to be an executable name
+  // same as if it were called from main.cpp
+
+  int mdi_argc_extra = mdi_argc + 1;
+  char **mdi_argv_extra = new char *[mdi_argc_extra];
+
+  mdi_argv_extra[0] = (char *) "MDI_plugin_engine";
+  for (int i = 0; i < mdi_argc; i++) mdi_argv_extra[i + 1] = mdi_argv[i];
 
   void *lmp = nullptr;
   if (lammps_config_has_mpi_support() > 0)
-    lmp = lammps_open(mdi_argc + 1, &mdi_argv[-1], mpi_world_comm, nullptr);
+    lmp = lammps_open(mdi_argc_extra, mdi_argv_extra, mpi_world_comm, nullptr);
   else
-    lmp = lammps_open_no_mpi(mdi_argc + 1, &mdi_argv[-1], nullptr);
+    lmp = lammps_open_no_mpi(mdi_argc_extra, mdi_argv_extra, nullptr);
+
+  delete[] mdi_argv_extra;
 
   // process the specified input script
   // must contain "mdi engine" command
@@ -110,25 +116,3 @@ int MDI_Plugin_init_lammps()
 
   return 0;
 }
-
-/* ---------------------------------------------------------------------- */
-
-/** Execute an MDI command
- *
-\verbatim embed:rst
-
-This function is called by the MolSSI Driver Interface Library (MDI)
-when LAMMPS is run as a plugin, and should not otherwise be used.
-The function executes a single command from an external MDI driver.
-
-\endverbatim
- * \param  command   string buffer corresponding to the command to be executed
- * \param  comm      MDI communicator that can be used to communicated with the driver.
- * \param  class_obj pointer to an instance of an mdi/engine fix cast to ``void *``.
- * \return 0 on no error, 1 on error. */
-
-int lammps_execute_mdi_command(const char *command, MDI_Comm comm, void *class_obj)
-{
-  auto mdi_engine = (MDIEngine *) class_obj;
-  return mdi_engine->execute_command(command, comm);
-}
diff --git a/src/MDI/library_mdi.h b/src/MDI/library_mdi.h
index 1928244dd8..575d181f2f 100644
--- a/src/MDI/library_mdi.h
+++ b/src/MDI/library_mdi.h
@@ -14,13 +14,12 @@
 #ifndef LAMMPS_LIBRARY_MDI_H
 #define LAMMPS_LIBRARY_MDI_H
 
-/* C style library calls to LAMMPS when a LAMMPS shared library is
- *  used as a plugin through MolSSI Driver Interface (MDI). */
+/* C style library call to LAMMPS when a LAMMPS shared library is
+ *  used as a plugin through MolSSI Driver Interface (MDI) */
 
 #include <mdi.h>
 
 extern "C" {
-int MDI_Plugin_init_lammps();
-int lammps_execute_mdi_command(const char *, MDI_Comm, void *);
+int MDI_Plugin_init_lammps(void *plugin_state);
 }
 #endif
diff --git a/src/MDI/mdi_command.cpp b/src/MDI/mdi_command.cpp
index 42d8b2691a..52f02a8e8f 100644
--- a/src/MDI/mdi_command.cpp
+++ b/src/MDI/mdi_command.cpp
@@ -44,7 +44,7 @@ void MDICommand::command(int narg, char **arg)
   } else if (strcmp(arg[0], "connect") == 0) {
 
     if (lmp->mdicomm != nullptr)
-      error->all(FLERR,"MDI cannot connect to already connected engine");
+      error->all(FLERR, "MDI cannot connect to already connected engine");
 
     MDI_Comm mdicomm;
     MDI_Get_communicator(&mdicomm, 0);
@@ -53,23 +53,23 @@ void MDICommand::command(int narg, char **arg)
       MDI_Accept_communicator(&mdicomm);
       if (mdicomm == MDI_COMM_NULL)
         error->all(FLERR, "MDI unable to connect to stand-alone engine");
-    } else error->all(FLERR, "Cannot use mdi connect with plugin engine");
+    } else
+      error->all(FLERR, "Cannot use mdi connect with plugin engine");
 
     int nbytes = sizeof(MDI_Comm);
-    char *ptrcomm = (char *) memory->smalloc(nbytes,"mdi:mdicomm");
-    memcpy(ptrcomm,&mdicomm,nbytes);
+    char *ptrcomm = (char *) memory->smalloc(nbytes, "mdi:mdicomm");
+    memcpy(ptrcomm, &mdicomm, nbytes);
 
     lmp->mdicomm = (void *) ptrcomm;
 
   } else if (strcmp(arg[0], "exit") == 0) {
 
-    if (lmp->mdicomm == nullptr)
-      error->all(FLERR,"MDI cannot send exit to unconnected engine");
+    if (lmp->mdicomm == nullptr) error->all(FLERR, "MDI cannot send exit to unconnected engine");
 
     MDI_Comm mdicomm;
     int nbytes = sizeof(MDI_Comm);
     char *ptrcomm = (char *) lmp->mdicomm;
-    memcpy(&mdicomm,ptrcomm,nbytes);
+    memcpy(&mdicomm, ptrcomm, nbytes);
 
     int ierr = MDI_Send_command("EXIT", mdicomm);
     if (ierr) error->all(FLERR, "MDI: EXIT command");
@@ -77,5 +77,6 @@ void MDICommand::command(int narg, char **arg)
     memory->sfree(ptrcomm);
     lmp->mdicomm = nullptr;
 
-  } else error->all(FLERR, "Illegal mdi command");
+  } else
+    error->all(FLERR, "Illegal mdi command");
 }
diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp
index 91774659ff..69f7442a65 100644
--- a/src/MDI/mdi_engine.cpp
+++ b/src/MDI/mdi_engine.cpp
@@ -54,7 +54,7 @@ enum { DEFAULT, MD, OPT };       // top-level MDI engine modes
 
 enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE };
 
-#define MAXELEMENT 103           // used elsewhere in MDI package
+#define MAXELEMENT 103    // used elsewhere in MDI package
 
 /* ----------------------------------------------------------------------
    trigger LAMMPS to start acting as an MDI engine
@@ -65,7 +65,7 @@ enum { TYPE, CHARGE, MASS, COORD, VELOCITY, FORCE, ADDFORCE };
    when EXIT command is received, mdi engine command exits
 ---------------------------------------------------------------------- */
 
-MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
+MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
 {
   // check requirements for LAMMPS to work with MDI as an engine
 
@@ -80,18 +80,19 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
 
   int iarg = 0;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"elements") == 0) {
+    if (strcmp(arg[iarg], "elements") == 0) {
       int ntypes = atom->ntypes;
-      delete [] elements;
-      elements = new int[ntypes+1];
-      if (iarg+ntypes+1 > narg) error->all(FLERR,"Illegal mdi engine command");
+      delete[] elements;
+      elements = new int[ntypes + 1];
+      if (iarg + ntypes + 1 > narg) error->all(FLERR, "Illegal mdi engine command");
       for (int i = 1; i <= ntypes; i++) {
-        elements[i] = utils::inumeric(FLERR,arg[iarg+i],false,lmp);
+        elements[i] = utils::inumeric(FLERR, arg[iarg + i], false, lmp);
         if (elements[i] < 0 || elements[i] > MAXELEMENT)
-          error->all(FLERR,"Illegal mdi engine command");
+          error->all(FLERR, "Illegal mdi engine command");
       }
-      iarg += ntypes+1;
-    } else error->all(FLERR,"Illegal mdi engine command");
+      iarg += ntypes + 1;
+    } else
+      error->all(FLERR, "Illegal mdi engine command");
   }
 
   // error check an MDI element does not map to multiple atom types
@@ -99,10 +100,10 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
   if (elements) {
     int ntypes = atom->ntypes;
     for (int i = 1; i < ntypes; i++)
-      for (int j = i+1; j <= ntypes; j++) {
+      for (int j = i + 1; j <= ntypes; j++) {
         if (elements[i] == 0 || elements[j] == 0) continue;
         if (elements[i] == elements[j])
-          error->all(FLERR,"MDI engine element cannot map to multiple types");
+          error->all(FLERR, "MDI engine element cannot map to multiple types");
       }
   }
 
@@ -167,7 +168,7 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
   ibuf1 = ibuf1all = nullptr;
 
   maxatom = 0;
-  sys_natoms = static_cast<int> (atom->natoms);
+  sys_natoms = static_cast<int>(atom->natoms);
   reallocate();
 
   nsteps = 0;
@@ -184,10 +185,10 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char ** arg) : Pointers(_lmp)
 
   mdi_commands();
 
-  // register the execute_command function with MDI
-  // only used when engine runs in plugin mode
+  // register a callback function with MDI used when engine runs in plugin mode
+  // execute_command_plugin_wrapper() must be a static method
 
-  MDI_Set_execute_command_func(lammps_execute_mdi_command, this);
+  MDI_Set_execute_command_func(execute_command_plugin_wrapper, this);
 
   // one-time operation to establish a connection with the driver
 
@@ -291,11 +292,22 @@ void MDIEngine::engine_node(const char *node)
   node_match = true;
 }
 
+/* ----------------------------------------------------------------------
+   wrapper function on execute_command()
+   invoked as callback by MDI when engine operates in plugin mode
+   this is a static method in mdi_engine.h
+---------------------------------------------------------------------- */
+
+int MDIEngine::execute_command_plugin_wrapper(const char *command, MDI_Comm comm, void *class_obj)
+{
+  auto mdi_engine = (MDIEngine *) class_obj;
+  return mdi_engine->execute_command(command, comm);
+}
+
 /* ----------------------------------------------------------------------
    process a single driver command
-   called by engine_node() in loop
-   also called by MDI itself via lib::lammps_execute_mdi_command()
-     when LAMMPS is running as a plugin
+   called by engine_node() in loop when engine runs as stand-alone code
+   called by execute_command_plugin_wrapper() when engine runs as plugin lib
 ---------------------------------------------------------------------- */
 
 int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
@@ -334,8 +346,7 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
     receive_coords();
 
   } else if (strcmp(command, ">ELEMENTS") == 0) {
-    if (!elements)
-      error->all(FLERR,"MDI engine command did not define element list");
+    if (!elements) error->all(FLERR, "MDI engine command did not define element list");
     receive_elements();
 
   } else if (strcmp(command, ">FORCES") == 0) {
@@ -362,7 +373,7 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
     else
       receive_double3(VELOCITY);
 
-  // -----------------------------------------------
+    // -----------------------------------------------
 
   } else if (strcmp(command, "<@") == 0) {
     ierr = MDI_Send(node_engine, MDI_NAME_LENGTH, MDI_CHAR, mdicomm);
@@ -411,9 +422,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "<VELOCITIES") == 0) {
     send_double3(VELOCITY);
 
-  // -----------------------------------------------
+    // -----------------------------------------------
 
-  // MDI action commands at @DEFAULT node
+    // MDI action commands at @DEFAULT node
 
   } else if (strcmp(command, "MD") == 0) {
     md();
@@ -421,9 +432,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "OPTG") == 0) {
     optg();
 
-  // -----------------------------------------------
+    // -----------------------------------------------
 
-  // MDI node commands
+    // MDI node commands
 
   } else if (strcmp(command, "@INIT_MD") == 0) {
     if (mode != DEFAULT) error->all(FLERR, "MDI: MDI engine is already performing a simulation");
@@ -458,14 +469,14 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
     strncpy(node_driver, command, MDI_COMMAND_LENGTH);
     node_match = false;
 
-  // exit command
+    // exit command
 
   } else if (strcmp(command, "EXIT") == 0) {
     exit_command = true;
 
-  // -------------------------------------------------------
-  // custom LAMMPS commands
-  // -------------------------------------------------------
+    // -------------------------------------------------------
+    // custom LAMMPS commands
+    // -------------------------------------------------------
 
   } else if (strcmp(command, "NBYTES") == 0) {
     nbytes_command();
@@ -478,9 +489,9 @@ int MDIEngine::execute_command(const char *command, MDI_Comm mdicomm)
   } else if (strcmp(command, "<KE") == 0) {
     send_ke();
 
-  // -------------------------------------------------------
-  // unknown command
-  // -------------------------------------------------------
+    // -------------------------------------------------------
+    // unknown command
+    // -------------------------------------------------------
 
   } else {
     error->all(FLERR, "MDI: Unknown command {} received from driver", command);
@@ -998,9 +1009,9 @@ void MDIEngine::create_system()
   // create list of 1 to sys_natoms IDs
   // optionally set charges if specified by ">CHARGES"
 
-  tagint* sys_ids;
+  tagint *sys_ids;
   memory->create(sys_ids, sys_natoms, "mdi:sys_ids");
-  for (int i = 0; i < sys_natoms; i++) sys_ids[i] = i+1;
+  for (int i = 0; i < sys_natoms; i++) sys_ids[i] = i + 1;
 
   if (flag_velocities)
     lammps_create_atoms(lmp, sys_natoms, sys_ids, sys_types, sys_coords, sys_velocities, nullptr,
@@ -1148,9 +1159,16 @@ void MDIEngine::receive_cell()
   for (int icell = 0; icell < 9; icell++) sys_cell[icell] *= mdi2lmp_length;
 
   // error check that edge vectors match LAMMPS triclinic requirement
+  // 3,7,6 = xy, yz, xz tilt factors
 
   if (sys_cell[1] != 0.0 || sys_cell[2] != 0.0 || sys_cell[5] != 0.0)
-    error->all(FLERR, "MDI: Received cell edges are not LAMMPS compatible");
+    error->all(FLERR, "MDI: Received cell edges are not an upper triangular matrix");
+
+  if (sys_cell[3] != 0.0 || sys_cell[7] != 0.0 || sys_cell[6] != 0.0)
+    if (!domain->triclinic)
+      error->all(FLERR,
+                 "MDI: Received cell edges are for a triclinic box, "
+                 "but LAMMPS is using an orthogonal box");
 }
 
 /* ----------------------------------------------------------------------
@@ -1227,8 +1245,7 @@ void MDIEngine::receive_elements()
         break;
       }
     }
-    if (itype > ntypes)
-      error->all(FLERR,"MDI element not found in element list");
+    if (itype > ntypes) error->all(FLERR, "MDI element not found in element list");
   }
 }
 
@@ -1493,6 +1510,9 @@ void MDIEngine::send_pe()
 /* ----------------------------------------------------------------------
    <STRESS command
    send 9-component stress tensor (no kinetic energy term)
+   should be intensive quantity (divided by volume in pressure compute)
+   MDI stress tensor units are energy/volume,
+     so conversion factor includes nktv2p to convert pressure back to virial
 ---------------------------------------------------------------------- */
 
 void MDIEngine::send_stress()
@@ -1837,6 +1857,8 @@ void MDIEngine::unit_conversions()
   }
 
   // pressure or stress units = force/area = energy/volume
+  // MDI energy/volume = Hartree/Bohr^3,
+  //   so need to remove LAMMPS nktv2p from pressure
 
   mdi2lmp_pressure = 1.0;
   lmp2mdi_pressure = 1.0;
diff --git a/src/MDI/mdi_engine.h b/src/MDI/mdi_engine.h
index 242755e3b7..56db28c73d 100644
--- a/src/MDI/mdi_engine.h
+++ b/src/MDI/mdi_engine.h
@@ -22,8 +22,6 @@ namespace LAMMPS_NS {
 class MDIEngine : protected Pointers {
  public:
   MDIEngine(class LAMMPS *, int, char **);
-
-  int execute_command(const char *command, MDI_Comm mdicomm);
   void engine_node(const char *node);
 
  private:
@@ -87,9 +85,13 @@ class MDIEngine : protected Pointers {
   class Irregular *irregular;    // irregular comm if new COORDS
                                  // are highly displaced
 
+  // static method for MDI to callback to, when LAMMPS used as plugin engine
+
+  static int execute_command_plugin_wrapper(const char *, MDI_Comm, void *);
+
   // class methods
 
-  void mdi_engine(int, char **);
+  int execute_command(const char *, MDI_Comm);
   void mdi_commands();
 
   void mdi_md();
diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp
index 5a2f932dc8..8d2384dcb7 100644
--- a/src/MDI/mdi_plugin.cpp
+++ b/src/MDI/mdi_plugin.cpp
@@ -72,18 +72,23 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
 
   // error checks
 
-  if (!mdi_arg || !infile_arg || !lammps_command)
-    error->all(FLERR, "MDI plugin must specify mdi, infile, command keywords");
+  if (!mdi_arg || !lammps_command)
+    error->all(FLERR, "MDI plugin must specify mdi and command keywords");
 
   // build full plugin_args string for args to plugin library
 
-  int n = strlen(mdi_arg) + strlen(infile_arg) + strlen(extra_arg) + 16;
+  int n = strlen(mdi_arg) + 16;
+  if (infile_arg) n += strlen(infile_arg);
+  if (extra_arg) n += strlen(extra_arg);
   auto plugin_args = new char[n];
   plugin_args[0] = 0;
   strcat(plugin_args, "-mdi \"");
   strcat(plugin_args, mdi_arg);
-  strcat(plugin_args, "\" -in ");
-  strcat(plugin_args, infile_arg);
+  strcat(plugin_args, "\"");
+  if (infile_arg) {
+    strcat(plugin_args, " -in ");
+    strcat(plugin_args, infile_arg);
+  }
   if (extra_arg) {
     strcat(plugin_args, " ");
     strcat(plugin_args, extra_arg);
@@ -91,7 +96,8 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
 
   // launch the MDI plugin library
   // path for lib was specified in -mdi command-line arg when LAMMPS started
-  // this calls back to plugin_wrapper, which must issue MDI EXIT at end
+  // this calls back to plugin_wrapper(), which issues MDI EXIT at end & returns
+  // plugin_wrapper() must be a static method
 
   MDI_Launch_plugin(plugin_name, plugin_args, &world, plugin_wrapper, (void *) this);
 
@@ -99,8 +105,9 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp)
 }
 
 /* ----------------------------------------------------------------------
-   callback function from MDI_Launch_plugin()
-   this function wraps entire interaction of LAMMPS driver with the plugin
+   wrapper on entire interaction of LAMMPS as a driver with the plugin engine
+   invoked as a callback by MDI once plugin library engine is launched
+   this is a static method in mdi_plugin.h
 ---------------------------------------------------------------------- */
 
 int MDIPlugin::plugin_wrapper(void * /*pmpicomm*/, MDI_Comm mdicomm, void *vptr)
diff --git a/src/MDI/mdi_plugin.h b/src/MDI/mdi_plugin.h
index d5fc81f050..c28f1997f7 100644
--- a/src/MDI/mdi_plugin.h
+++ b/src/MDI/mdi_plugin.h
@@ -26,6 +26,9 @@ class MDIPlugin : protected Pointers {
  private:
   char *lammps_command;
 
+  // static method for MDI to callback to
+  // when LAMMPS is a driver which launches a plugin engine
+
   static int plugin_wrapper(void *, MDI_Comm, void *);
 };
 
diff --git a/src/MESONT/angle_mesocnt.cpp b/src/MESONT/angle_mesocnt.cpp
new file mode 100644
index 0000000000..c2f27a0584
--- /dev/null
+++ b/src/MESONT/angle_mesocnt.cpp
@@ -0,0 +1,397 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
+#include "angle_mesocnt.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using MathConst::DEG2RAD;
+using MathConst::MY_2PI;
+using MathConst::MY_PI;
+using MathConst::RAD2DEG;
+
+static constexpr double SMALL = 0.001;
+static constexpr double A_CC = 1.421;
+
+/* ---------------------------------------------------------------------- */
+
+AngleMesoCNT::AngleMesoCNT(LAMMPS *_lmp) : Angle(_lmp)
+{
+  buckling = nullptr;
+  kh = nullptr;
+  kb = nullptr;
+  thetab = nullptr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+AngleMesoCNT::~AngleMesoCNT()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+    memory->destroy(buckling);
+    memory->destroy(kh);
+    memory->destroy(kb);
+    memory->destroy(thetab);
+    memory->destroy(theta0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleMesoCNT::compute(int eflag, int vflag)
+{
+  int i1, i2, i3, n, type;
+  double delx1, dely1, delz1, delx2, dely2, delz2;
+  double eangle, f1[3], f3[3];
+  double dtheta, tk;
+  double rsq1, rsq2, r1, r2, c, s, a, a11, a12, a22;
+
+  eangle = 0.0;
+  ev_init(eflag, vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int **anglelist = neighbor->anglelist;
+  int nanglelist = neighbor->nanglelist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
+
+  int flag, cols;
+  int index = atom->find_custom("buckled", flag, cols);
+  int *buckled = atom->ivector[index];
+
+  for (n = 0; n < nanglelist; n++) {
+    i1 = anglelist[n][0];
+    i2 = anglelist[n][1];
+    i3 = anglelist[n][2];
+    type = anglelist[n][3];
+
+    // 1st bond
+
+    delx1 = x[i1][0] - x[i2][0];
+    dely1 = x[i1][1] - x[i2][1];
+    delz1 = x[i1][2] - x[i2][2];
+
+    rsq1 = delx1 * delx1 + dely1 * dely1 + delz1 * delz1;
+    r1 = sqrt(rsq1);
+
+    // 2nd bond
+
+    delx2 = x[i3][0] - x[i2][0];
+    dely2 = x[i3][1] - x[i2][1];
+    delz2 = x[i3][2] - x[i2][2];
+
+    rsq2 = delx2 * delx2 + dely2 * dely2 + delz2 * delz2;
+    r2 = sqrt(rsq2);
+
+    // angle (cos and sin)
+
+    c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2;
+    c /= r1 * r2;
+
+    if (c > 1.0) c = 1.0;
+    if (c < -1.0) c = -1.0;
+
+    s = sqrt(1.0 - c * c);
+    if (s < SMALL) s = SMALL;
+    s = 1.0 / s;
+
+    // force & energy
+
+    dtheta = acos(c) - theta0[type];
+
+    // harmonic bending
+    if (!buckling[type] || fabs(dtheta) < thetab[type]) {
+      tk = kh[type] * dtheta;
+      if (eflag) eangle = tk * dtheta;
+      a = -2.0 * tk * s;
+
+      buckled[i2] = 0;
+    }
+    // bending buckling
+    else {
+      if (eflag)
+        eangle = kb[type] * fabs(dtheta) + thetab[type] * (kh[type] * thetab[type] - kb[type]);
+      a = kb[type] * s;
+
+      buckled[i2] = 1;
+    }
+    a11 = a * c / rsq1;
+    a12 = -a / (r1 * r2);
+    a22 = a * c / rsq2;
+
+    f1[0] = a11 * delx1 + a12 * delx2;
+    f1[1] = a11 * dely1 + a12 * dely2;
+    f1[2] = a11 * delz1 + a12 * delz2;
+    f3[0] = a22 * delx2 + a12 * delx1;
+    f3[1] = a22 * dely2 + a12 * dely1;
+    f3[2] = a22 * delz2 + a12 * delz1;
+
+    // apply force to each of 3 atoms
+
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
+
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] -= f1[0] + f3[0];
+      f[i2][1] -= f1[1] + f3[1];
+      f[i2][2] -= f1[2] + f3[2];
+    }
+
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
+
+    if (evflag)
+      ev_tally(i1, i2, i3, nlocal, newton_bond, eangle, f1, f3, delx1, dely1, delz1, delx2, dely2,
+               delz2);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleMesoCNT::allocate()
+{
+  allocated = 1;
+  const int np1 = atom->nangletypes + 1;
+
+  memory->create(buckling, np1, "angle:buckling");
+  memory->create(kh, np1, "angle:kh");
+  memory->create(kb, np1, "angle:kb");
+  memory->create(thetab, np1, "angle:thetab");
+  memory->create(theta0, np1, "angle:theta0");
+
+  memory->create(setflag, np1, "angle:setflag");
+  for (int i = 1; i < np1; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::coeff(int narg, char **arg)
+{
+  if (narg < 1) utils::missing_cmd_args(FLERR, "angle_coeff", error);
+
+  int buckling_one;
+  if (strcmp(arg[1], "buckling") == 0)
+    buckling_one = 1;
+  else if (strcmp(arg[1], "harmonic") == 0)
+    buckling_one = 0;
+  else
+    error->all(FLERR,
+               "Unknown first argument {} for angle coefficients, must be 'buckling' or 'harmonic'",
+               arg[1]);
+
+  // units, eV to energy unit conversion
+
+  double ang = force->angstrom;
+  double eunit;
+  if (strcmp(update->unit_style, "real") == 0)
+    eunit = 23.06054966;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    eunit = 1.0;
+  else if (strcmp(update->unit_style, "si") == 0)
+    eunit = 1.6021765e-19;
+  else if (strcmp(update->unit_style, "cgs") == 0)
+    eunit = 1.6021765e-12;
+  else if (strcmp(update->unit_style, "electron") == 0)
+    eunit = 3.674932248e-2;
+  else if (strcmp(update->unit_style, "micro") == 0)
+    eunit = 1.6021765e-4;
+  else if (strcmp(update->unit_style, "nano") == 0)
+    eunit = 1.6021765e2;
+  else
+    error->all(FLERR, "Angle style mesocnt does not support {} units", update->unit_style);
+
+  // set parameters
+
+  double kh_one, kb_one, thetab_one;
+  if (strcmp(arg[2], "custom") == 0) {
+    if (buckling_one) {
+      if (narg != 6) error->all(FLERR, "Incorrect number of args for 'custom' angle coefficients");
+      kb_one = utils::numeric(FLERR, arg[4], false, lmp);
+      thetab_one = utils::numeric(FLERR, arg[5], false, lmp);
+    } else if (narg != 4)
+      error->all(FLERR, "Incorrect number of args for 'custom' angle coefficients");
+
+    kh_one = utils::numeric(FLERR, arg[3], false, lmp);
+  } else if (strcmp(arg[2], "C") == 0) {
+    if (narg != 6)
+      error->all(FLERR, "Incorrect number of args for 'C' preset in angle coefficients");
+    int n = utils::inumeric(FLERR, arg[3], false, lmp);
+    int m = utils::inumeric(FLERR, arg[4], false, lmp);
+    double l = utils::numeric(FLERR, arg[5], false, lmp);
+
+    double r_ang = sqrt(3.0 * (n * n + n * m + m * m)) * A_CC / MY_2PI;
+
+    // empirical parameters
+
+    double k = 63.80 * pow(r_ang, 2.93) * eunit * ang;
+    kh_one = 0.5 * k / l;
+
+    if (buckling_one) {
+      kb_one = 0.7 * k / (275.0 * ang);
+      thetab_one = 180.0 / MY_PI * atan(l / (275.0 * ang));
+    }
+  } else
+    error->all(FLERR, "Unknown {} preset in angle coefficients", arg[2]);
+
+  // set safe default values for buckling parameters if buckling is disabled
+
+  if (!buckling_one) {
+    kb_one = 0.0;
+    thetab_one = 180.0;
+  }
+
+  if (!allocated) allocate();
+
+  int ilo, ihi;
+  utils::bounds(FLERR, arg[0], 1, atom->nangletypes, ilo, ihi, error);
+
+  // convert thetab from degrees to radians
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    buckling[i] = buckling_one;
+    kh[i] = kh_one;
+    kb[i] = kb_one;
+    thetab[i] = DEG2RAD * thetab_one;
+    theta0[i] = DEG2RAD * 180.0;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR, "Invalid angle type {}", arg[0]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleMesoCNT::init_style()
+{
+  std::string id_fix = "angle_mesocnt_buckled";
+  if (!modify->get_fix_by_id(id_fix))
+    modify->add_fix(id_fix + " all property/atom i_buckled ghost yes");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleMesoCNT::equilibrium_angle(int /*i*/)
+{
+  return 180.0;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::write_restart(FILE *fp)
+{
+  fwrite(&buckling[1], sizeof(int), atom->nangletypes, fp);
+  fwrite(&kh[1], sizeof(double), atom->nangletypes, fp);
+  fwrite(&kb[1], sizeof(double), atom->nangletypes, fp);
+  fwrite(&thetab[1], sizeof(double), atom->nangletypes, fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    utils::sfread(FLERR, &buckling[1], sizeof(int), atom->nangletypes, fp, nullptr, error);
+    utils::sfread(FLERR, &kh[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
+    utils::sfread(FLERR, &kb[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
+    utils::sfread(FLERR, &thetab[1], sizeof(double), atom->nangletypes, fp, nullptr, error);
+  }
+  MPI_Bcast(&buckling[1], atom->nangletypes, MPI_INT, 0, world);
+  MPI_Bcast(&kh[1], atom->nangletypes, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&kb[1], atom->nangletypes, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&thetab[1], atom->nangletypes, MPI_DOUBLE, 0, world);
+
+  for (int i = 1; i <= atom->nangletypes; i++) {
+    theta0[i] = 180.0;
+    setflag[i] = 1;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleMesoCNT::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp, "%d %d %g %g %g\n", i, buckling[i], kh[i], kb[i], RAD2DEG * thetab[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleMesoCNT::single(int type, int i1, int i2, int i3)
+{
+  double **x = atom->x;
+
+  double delx1 = x[i1][0] - x[i2][0];
+  double dely1 = x[i1][1] - x[i2][1];
+  double delz1 = x[i1][2] - x[i2][2];
+  domain->minimum_image(delx1, dely1, delz1);
+  double r1 = sqrt(delx1 * delx1 + dely1 * dely1 + delz1 * delz1);
+
+  double delx2 = x[i3][0] - x[i2][0];
+  double dely2 = x[i3][1] - x[i2][1];
+  double delz2 = x[i3][2] - x[i2][2];
+  domain->minimum_image(delx2, dely2, delz2);
+  double r2 = sqrt(delx2 * delx2 + dely2 * dely2 + delz2 * delz2);
+
+  double c = delx1 * delx2 + dely1 * dely2 + delz1 * delz2;
+  c /= r1 * r2;
+  if (c > 1.0) c = 1.0;
+  if (c < -1.0) c = -1.0;
+
+  double dtheta = acos(c) - theta0[type];
+
+  // harmonic bending
+  if (!buckling[type] || dtheta < thetab[type]) {
+    double tk = kh[type] * dtheta;
+    return tk * dtheta;
+  }
+  // bending buckling
+  else
+    return kb[type] * dtheta + thetab[type] * (kh[type] * thetab[type] - kb[type]);
+}
diff --git a/src/MESONT/angle_mesocnt.h b/src/MESONT/angle_mesocnt.h
new file mode 100644
index 0000000000..06e15c730d
--- /dev/null
+++ b/src/MESONT/angle_mesocnt.h
@@ -0,0 +1,55 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
+#ifdef ANGLE_CLASS
+// clang-format off
+AngleStyle(mesocnt, AngleMesoCNT);
+// clang-format on
+#else
+
+#ifndef LMP_ANGLE_MESOCNT_H
+#define LMP_ANGLE_MESOCNT_H
+
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleMesoCNT : public Angle {
+ public:
+  AngleMesoCNT(class LAMMPS *);
+  ~AngleMesoCNT() override;
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+  double equilibrium_angle(int) override;
+  void write_restart(FILE *) override;
+  void read_restart(FILE *) override;
+  void write_data(FILE *) override;
+  double single(int, int, int, int) override;
+
+ protected:
+  int *buckling;
+  double *kh, *kb, *thetab, *theta0;
+
+  virtual void allocate();
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/MESONT/bond_mesocnt.cpp b/src/MESONT/bond_mesocnt.cpp
new file mode 100644
index 0000000000..b0b5f67234
--- /dev/null
+++ b/src/MESONT/bond_mesocnt.cpp
@@ -0,0 +1,118 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
+#include "bond_mesocnt.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using MathConst::MY_2PI;
+
+static constexpr double A_CC = 1.421;
+
+/* ---------------------------------------------------------------------- */
+
+BondMesoCNT::BondMesoCNT(LAMMPS *_lmp) : BondHarmonic(_lmp)
+{
+  born_matrix_enable = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+BondMesoCNT::~BondMesoCNT()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+    memory->destroy(k);
+    memory->destroy(r0);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void BondMesoCNT::coeff(int narg, char **arg)
+{
+  if (narg < 1) utils::missing_cmd_args(FLERR, "bond_coeff", error);
+
+  // units, eV to energy unit conversion
+
+  double ang = force->angstrom;
+  double eunit;
+  if (strcmp(update->unit_style, "real") == 0)
+    eunit = 23.06054966;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    eunit = 1.0;
+  else if (strcmp(update->unit_style, "si") == 0)
+    eunit = 1.6021765e-19;
+  else if (strcmp(update->unit_style, "cgs") == 0)
+    eunit = 1.6021765e-12;
+  else if (strcmp(update->unit_style, "electron") == 0)
+    eunit = 3.674932248e-2;
+  else if (strcmp(update->unit_style, "micro") == 0)
+    eunit = 1.6021765e-4;
+  else if (strcmp(update->unit_style, "nano") == 0)
+    eunit = 1.6021765e2;
+  else
+    error->all(FLERR, "Bond style mesocnt does not support {} units", update->unit_style);
+
+  // set parameters
+
+  double k_one, r0_one;
+  if (strcmp(arg[1], "custom") == 0) {
+    if (narg != 4) error->all(FLERR, "Incorrect number of args for 'custom' bond coefficients");
+    k_one = utils::numeric(FLERR, arg[2], false, lmp);
+    r0_one = utils::numeric(FLERR, arg[3], false, lmp);
+  } else if (strcmp(arg[1], "C") == 0) {
+    if (narg != 5)
+      error->all(FLERR, "Incorrect number of args for 'C' preset in bond coefficients");
+    int n = utils::inumeric(FLERR, arg[2], false, lmp);
+    int m = utils::inumeric(FLERR, arg[3], false, lmp);
+    r0_one = utils::numeric(FLERR, arg[4], false, lmp);
+
+    double r_ang = sqrt(3.0 * (n * n + n * m + m * m)) * A_CC / MY_2PI;
+    k_one = 0.5 * (86.64 + 100.56 * r_ang) * eunit / (ang * r0_one);
+  } else
+    error->all(FLERR, "Unknown {} preset in bond coefficients", arg[1]);
+
+  if (!allocated) allocate();
+
+  int ilo, ihi;
+  utils::bounds(FLERR, arg[0], 1, atom->nbondtypes, ilo, ihi, error);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    k[i] = k_one;
+    r0[i] = r0_one;
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR, "Invalid bond type {}", arg[0]);
+}
diff --git a/src/MESONT/bond_mesocnt.h b/src/MESONT/bond_mesocnt.h
new file mode 100644
index 0000000000..7a4ae81128
--- /dev/null
+++ b/src/MESONT/bond_mesocnt.h
@@ -0,0 +1,42 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
+#ifdef BOND_CLASS
+// clang-format off
+BondStyle(mesocnt, BondMesoCNT);
+// clang-format on
+#else
+
+#ifndef LMP_BOND_MESOCNT_H
+#define LMP_BOND_MESOCNT_H
+
+#include "bond_harmonic.h"
+
+namespace LAMMPS_NS {
+
+class BondMesoCNT : public BondHarmonic {
+ public:
+  BondMesoCNT(class LAMMPS *);
+  ~BondMesoCNT() override;
+  void coeff(int, char **) override;
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp
index 11391e71bb..39427db5a4 100644
--- a/src/MESONT/pair_mesocnt.cpp
+++ b/src/MESONT/pair_mesocnt.cpp
@@ -20,6 +20,7 @@
 
 #include "atom.h"
 #include "comm.h"
+#include "domain.h"
 #include "error.h"
 #include "force.h"
 #include "math_const.h"
@@ -30,18 +31,29 @@
 #include "potential_file_reader.h"
 #include "update.h"
 
+#include <algorithm>
 #include <cmath>
 #include <cstring>
+#include <string>
+#include <unordered_map>
+#include <vector>
 
 using namespace LAMMPS_NS;
-using namespace MathConst;
 using namespace MathExtra;
+using MathConst::MY_2PI;
+using MathConst::MY_PI;
 
 #define MAXLINE 1024
-#define SELF_CUTOFF 20
+#define SELF_CUTOFF 3
 #define SMALL 1.0e-6
-#define SWITCH 1.0e-6
-#define QUADRATURE 100
+#define SWITCH 1.0e-4
+#define RHOMIN 10.0
+
+#define QUAD_FINF 129
+#define QUAD_FSEMI 10
+
+#define BISECTION_STEPS 1000000
+#define BISECTION_EPS 1.0e-15
 
 /* ---------------------------------------------------------------------- */
 
@@ -56,6 +68,8 @@ PairMesoCNT::PairMesoCNT(LAMMPS *lmp) : Pair(lmp)
   no_virial_fdotr_compute = 0;
   writedata = 0;
   ghostneigh = 0;
+
+  comm_forward = 3;
 }
 
 /* ----------------------------------------------------------------------
@@ -68,6 +82,8 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(cutsq);
     memory->destroy(setflag);
 
+    memory->destroy(end_types);
+
     memory->destroy(uinf_coeff);
     memory->destroy(gamma_coeff);
     memory->destroy(phi_coeff);
@@ -78,6 +94,9 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(endlist);
     memory->destroy(chainlist);
 
+    memory->destroy(selfid);
+    memory->destroy(selfpos);
+
     memory->destroy(w);
     memory->destroy(wnode);
     memory->destroy(dq_w);
@@ -89,6 +108,11 @@ PairMesoCNT::~PairMesoCNT()
     memory->destroy(flocal);
     memory->destroy(fglobal);
     memory->destroy(basis);
+
+    memory->destroy(gl_nodes_finf);
+    memory->destroy(gl_nodes_fsemi);
+    memory->destroy(gl_weights_finf);
+    memory->destroy(gl_weights_fsemi);
   }
 }
 
@@ -96,6 +120,8 @@ PairMesoCNT::~PairMesoCNT()
 
 void PairMesoCNT::compute(int eflag, int vflag)
 {
+  ev_init(eflag, vflag);
+
   int i, j, k, i1, i2, j1, j2;
   int endflag, endindex;
   int clen, numchain;
@@ -104,8 +130,8 @@ void PairMesoCNT::compute(int eflag, int vflag)
   double fend, lp, scale, sumw, sumw_inv;
   double evdwl, evdwl_chain;
   double *r1, *r2, *q1, *q2, *qe;
-  double ftotal[3], ftorque[3], torque[3], delr1[3], delr2[3];
-  double t1[3], t2[3];
+  double ftotal[3], ftorque[3], torque[3], delr1[3], delr2[3], delqe[3];
+  double t1[3], t2[3], t3[3];
   double dr1_sumw[3], dr2_sumw[3];
   double dr1_w[3], dr2_w[3], dq1_w[3], dq2_w[3];
   double fgrad_r1_p1[3], fgrad_r1_p2[3], fgrad_r2_p1[3], fgrad_r2_p2[3];
@@ -116,16 +142,23 @@ void PairMesoCNT::compute(int eflag, int vflag)
   double temp[3][3];
 
   evdwl = 0.0;
-  ev_init(eflag, vflag);
 
   double **x = atom->x;
   double **f = atom->f;
   int **bondlist = neighbor->bondlist;
   int nbondlist = neighbor->nbondlist;
 
+  int flag, cols;
+  int buckled_index = atom->find_custom("buckled", flag, cols);
+
   // update bond neighbor list when necessary
 
-  if (update->ntimestep == neighbor->lastcall) bond_neigh();
+  if (update->ntimestep == neighbor->lastcall) {
+    if (neigh_flag)
+      bond_neigh_topo();
+    else
+      bond_neigh_id();
+  }
 
   // iterate over all bonds
 
@@ -147,232 +180,480 @@ void PairMesoCNT::compute(int eflag, int vflag)
       clen = nchain[j];
       if (clen < 2) continue;
 
-      // assign end position
+      // check if segment-segment interactions are necessary
 
       endflag = end[j];
-      if (endflag == 1) {
-        endindex = chain[j][0];
-        qe = x[endindex];
-      } else if (endflag == 2) {
-        endindex = chain[j][clen - 1];
-        qe = x[endindex];
+      int buckled = 0;
+      if (buckled_index != -1) {
+        for (k = 0; k < clen; k++) {
+          if (atom->ivector[buckled_index][chain[j][k]]) {
+            buckled = 1;
+            break;
+          }
+        }
       }
 
-      // compute substitute straight (semi-)infinite CNT
+      if (segment_flag || buckled || j == selfid[i] || endflag == 3) {
+        for (k = 0; k < clen - 1; k++) {
 
-      zero3(p1);
-      zero3(p2);
-      zero3(dr1_sumw);
-      zero3(dr2_sumw);
-      zeromat3(q1_dr1_w);
-      zeromat3(q2_dr1_w);
-      zeromat3(q1_dr2_w);
-      zeromat3(q2_dr2_w);
-      for (k = 0; k < clen; k++) {
-        wnode[k] = 0.0;
-        zero3(dq_w[k]);
-        zeromat3(q1_dq_w[k]);
-        zeromat3(q2_dq_w[k]);
-      }
-      sumw = 0.0;
+          // segment-segment interaction
 
-      for (k = 0; k < clen - 1; k++) {
-        j1 = chain[j][k];
-        j2 = chain[j][k + 1];
-        j1 &= NEIGHMASK;
-        j2 &= NEIGHMASK;
-        q1 = x[j1];
-        q2 = x[j2];
+          // exclude SELF_CUTOFF neighbors in self-chain
 
-        weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
+          if (j == selfid[i]) {
+            int min11 = abs(k - selfpos[i][0]);
+            int min12 = abs(k - selfpos[i][1]);
+            int min21 = abs(k + 1 - selfpos[i][0]);
+            int min22 = abs(k + 1 - selfpos[i][1]);
+            int min = min11;
+            if (min12 < min) min = min12;
+            if (min21 < min) min = min21;
+            if (min22 < min) min = min22;
 
-        if (w[k] == 0.0) {
-          if (endflag == 1 && k == 0)
-            endflag = 0;
-          else if (endflag == 2 && k == clen - 2)
-            endflag = 0;
-          continue;
+            if (min < SELF_CUTOFF) continue;
+          }
+
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
+
+          geometry(r1, r2, q1, q2, q1, p, m, param, basis);
+          if (param[0] > cutoff) continue;
+
+          double calpha = cos(param[1]);
+          double salpha = sin(param[1]);
+          double hsq = param[0] * param[0];
+
+          double ceta = calpha * param[4];
+          double seta = salpha * param[4];
+          double dsq1 = hsq + seta * seta;
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq1 += dceta * dceta;
+          } else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq1 += dceta * dceta;
+          }
+
+          ceta = calpha * param[5];
+          seta = salpha * param[5];
+
+          double dsq2 = hsq + seta * seta;
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq2 += dceta * dceta;
+          } else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq2 += dceta * dceta;
+          }
+
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+
+          int jj1, jj2;
+
+          if (dsq1 < dsq2) {
+            jj1 = j1;
+            jj2 = j2;
+          } else {
+            if (param[1] > MY_PI)
+              param[1] -= MY_PI;
+            else
+              param[1] += MY_PI;
+
+            double temp = -param[5];
+            param[5] = -param[4];
+            param[4] = temp;
+            param[6] = temp;
+
+            negate3(m);
+
+            jj1 = j2;
+            jj2 = j1;
+          }
+
+          // first force contribution
+
+          fsemi(param, evdwl, fend, flocal);
+
+          if (evdwl == 0.0) continue;
+
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+
+          cross3(torque, m, ftorque);
+          lp = param[5] - param[4];
+          scale3(1.0 / lp, ftorque);
+
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(0.5, fglobal[2], f[jj1], f[jj1]);
+          scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
+          scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
+
+          // add energy
+
+          if (eflag_either) {
+            evdwl = 0.5 * evdwl;
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+
+          // second force contribution
+
+          param[6] += lp;
+
+          fsemi(param, evdwl, fend, flocal);
+
+          if (evdwl == 0.0) continue;
+
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          scaleadd3(lp, m, p, p);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+
+          cross3(torque, m, ftorque);
+          scale3(1.0 / lp, ftorque);
+
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(-0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(-0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(-0.5, fglobal[2], f[jj2], f[jj2]);
+          scaleadd3(0.5, fglobal[3], f[jj1], f[jj1]);
+          sub3(f[jj2], fglobal[3], f[jj2]);
+          scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
+
+          // add energy
+
+          if (eflag_either) {
+            evdwl = -0.5 * evdwl;
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+        }
+      } else {
+
+        // segment-chain interaction
+
+        // assign end position
+
+        if (endflag == 1) {
+          endindex = chain[j][0];
+          qe = x[endindex];
+        } else if (endflag == 2) {
+          endindex = chain[j][clen - 1];
+          qe = x[endindex];
         }
 
-        sumw += w[k];
-        wnode[k] += w[k];
-        wnode[k + 1] += w[k];
+        // compute substitute straight (semi-)infinite CNT
 
-        scaleadd3(w[k], q1, p1, p1);
-        scaleadd3(w[k], q2, p2, p2);
+        zero3(p1);
+        zero3(p2);
+        zero3(dr1_sumw);
+        zero3(dr2_sumw);
+        zeromat3(q1_dr1_w);
+        zeromat3(q2_dr1_w);
+        zeromat3(q1_dr2_w);
+        zeromat3(q2_dr2_w);
+        for (k = 0; k < clen; k++) {
+          wnode[k] = 0.0;
+          zero3(dq_w[k]);
+          zeromat3(q1_dq_w[k]);
+          zeromat3(q2_dq_w[k]);
+        }
+        sumw = 0.0;
 
-        // weight gradient terms
+        for (k = 0; k < clen - 1; k++) {
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
 
-        add3(dr1_w, dr1_sumw, dr1_sumw);
-        add3(dr2_w, dr2_sumw, dr2_sumw);
+          weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
 
-        outer3(q1, dr1_w, temp);
-        plus3(temp, q1_dr1_w, q1_dr1_w);
-        outer3(q2, dr1_w, temp);
-        plus3(temp, q2_dr1_w, q2_dr1_w);
-        outer3(q1, dr2_w, temp);
-        plus3(temp, q1_dr2_w, q1_dr2_w);
-        outer3(q2, dr2_w, temp);
-        plus3(temp, q2_dr2_w, q2_dr2_w);
+          if (w[k] == 0.0) {
+            if (endflag == 1 && k == 0)
+              endflag = 0;
+            else if (endflag == 2 && k == clen - 2)
+              endflag = 0;
+            continue;
+          }
 
-        add3(dq1_w, dq_w[k], dq_w[k]);
-        add3(dq2_w, dq_w[k + 1], dq_w[k + 1]);
+          sumw += w[k];
+          wnode[k] += w[k];
+          wnode[k + 1] += w[k];
 
-        outer3(q1, dq1_w, temp);
-        plus3(temp, q1_dq_w[k], q1_dq_w[k]);
-        outer3(q1, dq2_w, temp);
-        plus3(temp, q1_dq_w[k + 1], q1_dq_w[k + 1]);
-        outer3(q2, dq1_w, temp);
-        plus3(temp, q2_dq_w[k], q2_dq_w[k]);
-        outer3(q2, dq2_w, temp);
-        plus3(temp, q2_dq_w[k + 1], q2_dq_w[k + 1]);
-      }
+          scaleadd3(w[k], q1, p1, p1);
+          scaleadd3(w[k], q2, p2, p2);
 
-      if (sumw == 0.0) continue;
+          // weight gradient terms
 
-      sumw_inv = 1.0 / sumw;
-      scale3(sumw_inv, p1);
-      scale3(sumw_inv, p2);
+          add3(dr1_w, dr1_sumw, dr1_sumw);
+          add3(dr2_w, dr2_sumw, dr2_sumw);
 
-      // compute geometry and forces
+          outer3(q1, dr1_w, temp);
+          plus3(temp, q1_dr1_w, q1_dr1_w);
+          outer3(q2, dr1_w, temp);
+          plus3(temp, q2_dr1_w, q2_dr1_w);
+          outer3(q1, dr2_w, temp);
+          plus3(temp, q1_dr2_w, q1_dr2_w);
+          outer3(q2, dr2_w, temp);
+          plus3(temp, q2_dr2_w, q2_dr2_w);
 
-      // infinite CNT case
+          add3(dq1_w, dq_w[k], dq_w[k]);
+          add3(dq2_w, dq_w[k + 1], dq_w[k + 1]);
 
-      if (endflag == 0) {
-        geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        finf(param, evdwl, flocal);
+          outer3(q1, dq1_w, temp);
+          plus3(temp, q1_dq_w[k], q1_dq_w[k]);
+          outer3(q1, dq2_w, temp);
+          plus3(temp, q1_dq_w[k + 1], q1_dq_w[k + 1]);
+          outer3(q2, dq1_w, temp);
+          plus3(temp, q2_dq_w[k], q2_dq_w[k]);
+          outer3(q2, dq2_w, temp);
+          plus3(temp, q2_dq_w[k + 1], q2_dq_w[k + 1]);
+        }
 
-        // semi-infinite CNT case with end at start of chain
+        if (sumw == 0.0) continue;
 
-      } else if (endflag == 1) {
-        geometry(r1, r2, p1, p2, qe, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        fsemi(param, evdwl, fend, flocal);
+        sumw_inv = 1.0 / sumw;
+        scale3(sumw_inv, p1);
+        scale3(sumw_inv, p2);
 
-        // semi-infinite CNT case with end at end of chain
+        // compute geometry and forces
 
-      } else {
-        geometry(r1, r2, p2, p1, qe, p, m, param, basis);
-        if (param[0] > cutoff) continue;
-        fsemi(param, evdwl, fend, flocal);
-      }
+        if (endflag == 0) {
 
-      evdwl *= 0.5;
+          // infinite CNT case
 
-      // transform to global coordinate system
+          geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
 
-      matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
-      matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+          if (param[0] > cutoff) continue;
+          if (!(param[2] < 0 && param[3] > 0)) {
+            double salpha = sin(param[1]);
+            double sxi1 = salpha * param[2];
+            double sxi2 = salpha * param[3];
+            double hsq = param[0] * param[0];
+            if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq) continue;
+          }
 
-      // forces acting on approximate chain
+          finf(param, evdwl, flocal);
 
-      add3(fglobal[0], fglobal[1], ftotal);
-      if (endflag) scaleadd3(fend, m, ftotal, ftotal);
-      scale3(-0.5, ftotal);
+        } else {
 
-      sub3(r1, p, delr1);
-      sub3(r2, p, delr2);
-      cross3(delr1, fglobal[0], t1);
-      cross3(delr2, fglobal[1], t2);
-      add3(t1, t2, torque);
+          // semi-infinite CNT case
+          // endflag == 1: CNT end at start of chain
+          // endflag == 2: CNT end at end of chain
 
-      cross3(torque, m, ftorque);
-      lp = param[5] - param[4];
-      scale3(1.0 / lp, ftorque);
+          if (endflag == 1)
+            geometry(r1, r2, p1, p2, qe, p, m, param, basis);
+          else
+            geometry(r1, r2, p2, p1, qe, p, m, param, basis);
 
-      if (endflag == 2) {
-        add3(ftotal, ftorque, fglobal[3]);
-        sub3(ftotal, ftorque, fglobal[2]);
-      } else {
-        add3(ftotal, ftorque, fglobal[2]);
-        sub3(ftotal, ftorque, fglobal[3]);
-      }
+          if (param[0] > cutoff) continue;
+          if (!(param[2] < 0 && param[3] > 0)) {
+            double hsq = param[0] * param[0];
+            double calpha = cos(param[1]);
+            double etamin = calpha * param[2];
+            double dsq1;
+            if (etamin < param[6]) {
+              dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq1 += pow(param[2] - calpha * param[6], 2);
+            } else
+              dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
 
-      scale3(0.5, fglobal[0]);
-      scale3(0.5, fglobal[1]);
-      scale3(0.5, fglobal[2]);
-      scale3(0.5, fglobal[3]);
+            etamin = calpha * param[3];
+            double dsq2;
+            if (etamin < param[6]) {
+              dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq2 += pow(param[3] - calpha * param[6], 2);
+            } else
+              dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
 
-      // weight gradient terms acting on current segment
+            if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+          }
 
-      outer3(p1, dr1_sumw, temp);
-      minus3(q1_dr1_w, temp, dr1_p1);
-      outer3(p2, dr1_sumw, temp);
-      minus3(q2_dr1_w, temp, dr1_p2);
-      outer3(p1, dr2_sumw, temp);
-      minus3(q1_dr2_w, temp, dr2_p1);
-      outer3(p2, dr2_sumw, temp);
-      minus3(q2_dr2_w, temp, dr2_p2);
+          fsemi(param, evdwl, fend, flocal);
+        }
 
-      transpose_matvec(dr1_p1, fglobal[2], fgrad_r1_p1);
-      transpose_matvec(dr1_p2, fglobal[3], fgrad_r1_p2);
-      transpose_matvec(dr2_p1, fglobal[2], fgrad_r2_p1);
-      transpose_matvec(dr2_p2, fglobal[3], fgrad_r2_p2);
+        if (evdwl == 0.0) continue;
+        evdwl *= 0.5;
 
-      // add forces to nodes in current segment
+        // transform to global coordinate system
 
-      add3(fglobal[0], f[i1], f[i1]);
-      add3(fglobal[1], f[i2], f[i2]);
+        matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+        matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
 
-      scaleadd3(sumw_inv, fgrad_r1_p1, f[i1], f[i1]);
-      scaleadd3(sumw_inv, fgrad_r1_p2, f[i1], f[i1]);
-      scaleadd3(sumw_inv, fgrad_r2_p1, f[i2], f[i2]);
-      scaleadd3(sumw_inv, fgrad_r2_p2, f[i2], f[i2]);
+        // forces acting on approximate chain
 
-      // add forces in approximate chain
+        add3(fglobal[0], fglobal[1], ftotal);
+        if (endflag) scaleadd3(fend, m, ftotal, ftotal);
+        scale3(-0.5, ftotal);
 
-      for (k = 0; k < clen - 1; k++) {
-        if (w[k] == 0.0) continue;
-        j1 = chain[j][k];
-        j2 = chain[j][k + 1];
-        j1 &= NEIGHMASK;
-        j2 &= NEIGHMASK;
-        scale = w[k] * sumw_inv;
-        scaleadd3(scale, fglobal[2], f[j1], f[j1]);
-        scaleadd3(scale, fglobal[3], f[j2], f[j2]);
-      }
+        sub3(r1, p, delr1);
+        sub3(r2, p, delr2);
+        cross3(delr1, fglobal[0], t1);
+        cross3(delr2, fglobal[1], t2);
+        add3(t1, t2, torque);
 
-      // weight gradient terms acting on approximate chain
-      // iterate over nodes instead of segments
+        // additional torque contribution from chain end
 
-      for (k = 0; k < clen; k++) {
-        if (wnode[k] == 0.0) continue;
-        j1 = chain[j][k];
-        j1 &= NEIGHMASK;
+        if (endflag) {
+          sub3(qe, p, delqe);
+          cross3(delqe, m, t3);
+          scale3(fend, t3);
+          add3(t3, torque, torque);
+        }
 
-        outer3(p1, dq_w[k], temp);
-        minus3(q1_dq_w[k], temp, dq_p1);
-        outer3(p2, dq_w[k], temp);
-        minus3(q2_dq_w[k], temp, dq_p2);
+        cross3(torque, m, ftorque);
+        lp = param[5] - param[4];
+        scale3(1.0 / lp, ftorque);
 
-        transpose_matvec(dq_p1, fglobal[2], fgrad_q_p1);
-        transpose_matvec(dq_p2, fglobal[3], fgrad_q_p2);
+        if (endflag == 2) {
+          add3(ftotal, ftorque, fglobal[3]);
+          sub3(ftotal, ftorque, fglobal[2]);
+        } else {
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+        }
 
-        scaleadd3(sumw_inv, fgrad_q_p1, f[j1], f[j1]);
-        scaleadd3(sumw_inv, fgrad_q_p2, f[j1], f[j1]);
-      }
+        scale3(0.5, fglobal[0]);
+        scale3(0.5, fglobal[1]);
+        scale3(0.5, fglobal[2]);
+        scale3(0.5, fglobal[3]);
 
-      // force on node at CNT end
+        // weight gradient terms acting on current segment
 
-      if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
+        outer3(p1, dr1_sumw, temp);
+        minus3(q1_dr1_w, temp, dr1_p1);
+        outer3(p2, dr1_sumw, temp);
+        minus3(q2_dr1_w, temp, dr1_p2);
+        outer3(p1, dr2_sumw, temp);
+        minus3(q1_dr2_w, temp, dr2_p1);
+        outer3(p2, dr2_sumw, temp);
+        minus3(q2_dr2_w, temp, dr2_p2);
 
-      // compute energy
+        transpose_matvec(dr1_p1, fglobal[2], fgrad_r1_p1);
+        transpose_matvec(dr1_p2, fglobal[3], fgrad_r1_p2);
+        transpose_matvec(dr2_p1, fglobal[2], fgrad_r2_p1);
+        transpose_matvec(dr2_p2, fglobal[3], fgrad_r2_p2);
 
-      if (eflag_either) {
-        if (eflag_global) eng_vdwl += evdwl;
-        if (eflag_atom) {
-          eatom[i1] += 0.25 * evdwl;
-          eatom[i2] += 0.25 * evdwl;
-          for (k = 0; k < clen - 1; k++) {
-            if (w[k] == 0.0) continue;
-            j1 = chain[j][k];
-            j2 = chain[j][k + 1];
-            j1 &= NEIGHMASK;
-            j2 &= NEIGHMASK;
-            evdwl_chain = 0.5 * w[k] * sumw_inv * evdwl;
-            eatom[j1] += evdwl_chain;
-            eatom[j2] += evdwl_chain;
+        // add forces to nodes in current segment
+
+        add3(fglobal[0], f[i1], f[i1]);
+        add3(fglobal[1], f[i2], f[i2]);
+
+        scaleadd3(sumw_inv, fgrad_r1_p1, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r1_p2, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r2_p1, f[i2], f[i2]);
+        scaleadd3(sumw_inv, fgrad_r2_p2, f[i2], f[i2]);
+
+        // add forces in approximate chain
+
+        for (k = 0; k < clen - 1; k++) {
+          if (w[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          scale = w[k] * sumw_inv;
+          scaleadd3(scale, fglobal[2], f[j1], f[j1]);
+          scaleadd3(scale, fglobal[3], f[j2], f[j2]);
+        }
+
+        // weight gradient terms acting on approximate chain
+        // iterate over nodes instead of segments
+
+        for (k = 0; k < clen; k++) {
+          if (wnode[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j1 &= NEIGHMASK;
+
+          outer3(p1, dq_w[k], temp);
+          minus3(q1_dq_w[k], temp, dq_p1);
+          outer3(p2, dq_w[k], temp);
+          minus3(q2_dq_w[k], temp, dq_p2);
+
+          transpose_matvec(dq_p1, fglobal[2], fgrad_q_p1);
+          transpose_matvec(dq_p2, fglobal[3], fgrad_q_p2);
+
+          scaleadd3(sumw_inv, fgrad_q_p1, f[j1], f[j1]);
+          scaleadd3(sumw_inv, fgrad_q_p2, f[j1], f[j1]);
+        }
+
+        // force on node at CNT end
+
+        if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
+
+        // compute energy
+
+        if (eflag_either) {
+          if (eflag_global) eng_vdwl += evdwl;
+          if (eflag_atom) {
+            eatom[i1] += 0.25 * evdwl;
+            eatom[i2] += 0.25 * evdwl;
+            for (k = 0; k < clen - 1; k++) {
+              if (w[k] == 0.0) continue;
+              j1 = chain[j][k];
+              j2 = chain[j][k + 1];
+              j1 &= NEIGHMASK;
+              j2 &= NEIGHMASK;
+              evdwl_chain = 0.5 * w[k] * sumw_inv * evdwl;
+              eatom[j1] += evdwl_chain;
+              eatom[j2] += evdwl_chain;
+            }
           }
         }
       }
@@ -396,6 +677,8 @@ void PairMesoCNT::allocate()
   for (int i = 1; i <= ntypes; i++)
     for (int j = i; j <= ntypes; j++) setflag[i][j] = 0;
 
+  memory->create(end_types, nend_types, "pair:end_types");
+
   memory->create(uinf_coeff, uinf_points, 4, "pair:uinf_coeff");
   memory->create(gamma_coeff, gamma_points, 4, "pair:gamma_coeff");
   memory->create(phi_coeff, phi_points, phi_points, 4, 4, "pair:phi_coeff");
@@ -406,6 +689,9 @@ void PairMesoCNT::allocate()
   memory->create(endlist, init_size, init_size, "pair:endlist");
   memory->create(chainlist, init_size, init_size, init_size, "pair:chainlist");
 
+  memory->create(selfid, init_size, "pair:selfid");
+  memory->create(selfpos, init_size, 2, "pair:selfpos");
+
   memory->create(w, init_size, "pair:w");
   memory->create(wnode, init_size, "pair:wnode");
   memory->create(dq_w, init_size, 3, "pair:dq_w");
@@ -417,15 +703,55 @@ void PairMesoCNT::allocate()
   memory->create(flocal, 2, 3, "pair:flocal");
   memory->create(fglobal, 4, 3, "pair:fglobal");
   memory->create(basis, 3, 3, "pair:basis");
+
+  memory->create(gl_nodes_finf, QUAD_FINF, "pair:gl_nodes_finf");
+  memory->create(gl_nodes_fsemi, QUAD_FSEMI, "pair:gl_nodes_fsemi");
+  memory->create(gl_weights_finf, QUAD_FINF, "pair:gl_weights_finf");
+  memory->create(gl_weights_fsemi, QUAD_FSEMI, "pair:gl_weights_fsemi");
 }
 
 /* ----------------------------------------------------------------------
    global settings
 ------------------------------------------------------------------------- */
 
-void PairMesoCNT::settings(int narg, char ** /* arg */)
+void PairMesoCNT::settings(int narg, char **arg)
 {
-  if (narg != 0) error->all(FLERR, "Illegal pair_style command");
+  if (narg < 1)
+    utils::missing_cmd_args(FLERR, "pair_coeff", error);
+  else if (narg > 3)
+    error->all(FLERR, "Too many arguments in pair_style mesocnt command");
+
+  neigh_cutoff = utils::numeric(FLERR, arg[0], false, lmp);
+
+  // segment flag (default false)
+
+  if (narg > 1) {
+    if (strcmp(arg[1], "segment") == 0)
+      segment_flag = true;
+    else if (strcmp(arg[1], "chain") == 0)
+      segment_flag = false;
+    else
+      error->all(
+          FLERR,
+          "Unknown second argument {} in pair_style mesocnt command, must be 'chain' or 'segment'",
+          arg[1]);
+  } else
+    segment_flag = false;
+
+  // neigh flag (default false)
+
+  if (narg > 2) {
+    if (strcmp(arg[2], "topology") == 0)
+      neigh_flag = true;
+    else if (strcmp(arg[2], "id") == 0)
+      neigh_flag = false;
+    else
+      error->all(
+          FLERR,
+          "Unknown third argument {} in pair_style mesocnt command, must be 'id' or 'topology'",
+          arg[2]);
+  } else
+    neigh_flag = false;
 }
 
 /* ----------------------------------------------------------------------
@@ -434,16 +760,20 @@ void PairMesoCNT::settings(int narg, char ** /* arg */)
 
 void PairMesoCNT::coeff(int narg, char **arg)
 {
-  if (narg != 3) error->all(FLERR, "Incorrect args for pair coefficients");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "pair_coeff", error);
   read_file(arg[2]);
+
+  nend_types = narg - 3;
+
   if (!allocated) allocate();
 
+  // end atom types
+  for (int i = 3; i < narg; i++) end_types[i - 3] = utils::inumeric(FLERR, arg[i], false, lmp);
+
   // units, eV to energy unit conversion
   ang = force->angstrom;
   ang_inv = 1.0 / ang;
-  if (strcmp(update->unit_style, "lj") == 0)
-    error->all(FLERR, "Pair style mesocnt does not support lj units");
-  else if (strcmp(update->unit_style, "real") == 0)
+  if (strcmp(update->unit_style, "real") == 0)
     eunit = 23.06054966;
   else if (strcmp(update->unit_style, "metal") == 0)
     eunit = 1.0;
@@ -458,7 +788,7 @@ void PairMesoCNT::coeff(int narg, char **arg)
   else if (strcmp(update->unit_style, "nano") == 0)
     eunit = 1.6021765e2;
   else
-    error->all(FLERR, "Pair style mesocnt does not recognize this units style");
+    error->all(FLERR, "Pair style mesocnt does not support {} units", update->unit_style);
   funit = eunit * ang_inv;
 
   // potential variables
@@ -486,6 +816,12 @@ void PairMesoCNT::coeff(int narg, char **arg)
   memory->destroy(phi_data);
   memory->destroy(usemi_data);
 
+  // compute Gauss-Legendre quadrature nodes and weights
+  gl_init_nodes(QUAD_FINF, gl_nodes_finf);
+  gl_init_nodes(QUAD_FSEMI, gl_nodes_fsemi);
+  gl_init_weights(QUAD_FINF, gl_nodes_finf, gl_weights_finf);
+  gl_init_weights(QUAD_FSEMI, gl_nodes_fsemi, gl_weights_fsemi);
+
   int ntypes = atom->ntypes;
   for (int i = 1; i <= ntypes; i++)
     for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
@@ -499,6 +835,8 @@ void PairMesoCNT::init_style()
 {
   if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt requires atom IDs");
   if (force->newton_pair == 0) error->all(FLERR, "Pair style mesocnt requires newton pair on");
+  if (force->special_lj[1] == 0.0 || force->special_lj[2] == 0.0 || force->special_lj[3] == 0.0)
+    error->all(FLERR, "Pair mesocnt requires special_bond lj x y z to have non-zero x, y and z");
 
   // need a full neighbor list
 
@@ -511,21 +849,23 @@ void PairMesoCNT::init_style()
 
 double PairMesoCNT::init_one(int /* i */, int /* j */)
 {
-  return cutoff;
+  return neigh_cutoff;
 }
 
 /* ----------------------------------------------------------------------
-   update bond neighbor lists
+   update bond neighbor lists based on atom and mol IDs
 ------------------------------------------------------------------------- */
 
-void PairMesoCNT::bond_neigh()
+void PairMesoCNT::bond_neigh_id()
 {
   int nlocal = atom->nlocal;
   int **bondlist = neighbor->bondlist;
   int nbondlist = neighbor->nbondlist;
 
   int *numneigh = list->numneigh;
-  int numneigh_max = 0;
+  int *numneigh_max;
+  memory->create(numneigh_max, nbondlist, "pair:numneigh_max");
+
   for (int i = 0; i < nbondlist; i++) {
     int i1 = bondlist[i][0];
     int i2 = bondlist[i][1];
@@ -541,31 +881,25 @@ void PairMesoCNT::bond_neigh()
       numneigh2 = 0;
     else
       numneigh2 = numneigh[i2];
-
-    int numneigh_max_local = numneigh1 + numneigh2;
-    if (numneigh_max_local > numneigh_max) numneigh_max = numneigh_max_local;
+    numneigh_max[i] = numneigh1 + numneigh2 + 2;
   }
 
   // create temporary arrays for chain creation
 
   memory->create(reduced_nlist, nbondlist, "pair:reduced_nlist");
-  memory->create(reduced_neighlist, nbondlist, numneigh_max, "pair:reduced_neighlist");
+  memory->create_ragged(reduced_neighlist, nbondlist, numneigh_max, "pair:reduced_neighlist");
 
   // reduce neighbors to common list and find longest common list size
 
-  numneigh_max = 0;
   for (int i = 0; i < nbondlist; i++) {
     int i1 = bondlist[i][0];
     int i2 = bondlist[i][1];
 
-    int *reduced_neigh = reduced_neighlist[i];
-    neigh_common(i1, i2, reduced_nlist[i], reduced_neigh);
+    neigh_common(i1, i2, reduced_nlist[i], reduced_neighlist[i]);
 
     // sort list according to atom-id
 
-    sort(reduced_neigh, reduced_nlist[i]);
-
-    if (numneigh_max < reduced_nlist[i]) numneigh_max = reduced_nlist[i];
+    sort(reduced_neighlist[i], reduced_nlist[i]);
   }
 
   // resize chain arrays
@@ -575,6 +909,9 @@ void PairMesoCNT::bond_neigh()
   memory->destroy(endlist);
   memory->destroy(chainlist);
 
+  memory->grow(selfid, nbondlist, "pair:selfid");
+  memory->grow(selfpos, nbondlist, 2, "pair:selfpos");
+
   // count neighbor chains per bond
 
   memory->create(numchainlist, nbondlist, "pair:numchainlist");
@@ -616,6 +953,32 @@ void PairMesoCNT::bond_neigh()
 
     for (int j = 0; j < numchainlist[i]; j++)
       if (nchain_max < nchain[j]) nchain_max = nchain[j];
+
+    // find selfid and selfpos
+
+    tagint tag1 = atom->tag[bondlist[i][0]];
+    tagint tag2 = atom->tag[bondlist[i][1]];
+
+    bool found1 = false;
+    bool found2 = false;
+
+    for (int j = 0; j < numchainlist[i]; j++) {
+      for (int k = 0; k < nchain[j]; k++) {
+        tagint temp_tag = atom->tag[chain[j][k]];
+        if (tag1 == temp_tag) {
+          selfid[i] = j;
+          selfpos[i][0] = k;
+          found1 = true;
+        } else if (tag2 == temp_tag) {
+          selfid[i] = j;
+          selfpos[i][1] = k;
+          found2 = true;
+        }
+
+        if (found1 && found2) break;
+      }
+      if (found1 && found2) break;
+    }
   }
 
   // resize potential arrays
@@ -628,10 +991,272 @@ void PairMesoCNT::bond_neigh()
 
   // destroy temporary arrays for chain creation
 
+  memory->destroy(numneigh_max);
   memory->destroy(reduced_neighlist);
   memory->destroy(reduced_nlist);
 }
 
+/* ----------------------------------------------------------------------
+   update bond neighbor lists based on bond topology
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::bond_neigh_topo()
+{
+  int nlocal = atom->nlocal;
+  int nghost = atom->nghost;
+  int **bondlist = neighbor->bondlist;
+  int nbondlist = neighbor->nbondlist;
+
+  int *type = atom->type;
+  int **nspecial = atom->nspecial;
+  tagint **special = atom->special;
+
+  comm->forward_comm(this);
+
+  // create version of atom->special with local ids and correct images
+
+  int atom1, atom2;
+  int **special_local;
+  memory->create(special_local, nlocal + nghost, 2, "pair:special_local");
+
+  for (int i = 0; i < nlocal + nghost; i++) {
+    atom1 = atom->map(special[i][0]);
+    special_local[i][0] = domain->closest_image(i, atom1);
+    if (nspecial[i][0] == 1)
+      special_local[i][1] = -1;
+    else {
+      atom2 = atom->map(special[i][1]);
+      special_local[i][1] = domain->closest_image(i, atom2);
+    }
+  }
+
+  int *numneigh = list->numneigh;
+  int *numneigh_max;
+  memory->create(numneigh_max, nbondlist, "pair:numneigh_max");
+
+  for (int i = 0; i < nbondlist; i++) {
+    int i1 = bondlist[i][0];
+    int i2 = bondlist[i][1];
+    int numneigh1, numneigh2;
+
+    // prevent ghost atom with undefined neighbors
+
+    if (i1 > nlocal - 1)
+      numneigh1 = 0;
+    else
+      numneigh1 = numneigh[i1];
+    if (i2 > nlocal - 1)
+      numneigh2 = 0;
+    else
+      numneigh2 = numneigh[i2];
+    numneigh_max[i] = numneigh1 + numneigh2 + 2;
+  }
+
+  // create temporary arrays for chain creation
+
+  memory->create(reduced_nlist, nbondlist, "pair:reduced_nlist");
+  memory->create_ragged(reduced_neighlist, nbondlist, numneigh_max, "pair:reduced_neighlist");
+
+  // reduce neighbors to common list and find longest common list size
+
+  for (int i = 0; i < nbondlist; i++) {
+    int i1 = bondlist[i][0];
+    int i2 = bondlist[i][1];
+    neigh_common(i1, i2, reduced_nlist[i], reduced_neighlist[i]);
+  }
+
+  // resize chain arrays
+
+  memory->destroy(numchainlist);
+  memory->destroy(nchainlist);
+  memory->destroy(endlist);
+  memory->destroy(chainlist);
+
+  memory->grow(selfid, nbondlist, "pair:selfid");
+  memory->grow(selfpos, nbondlist, 2, "pair:selfpos");
+
+  // split neighbor list into neighbor chains based on bond topology
+
+  int **chainid, **chainpos;
+  memory->create_ragged(chainid, nbondlist, reduced_nlist, "pair:chainid");
+  memory->create_ragged(chainpos, nbondlist, reduced_nlist, "pair:chainpos");
+  memory->create(numchainlist, nbondlist, "pair:numchainlist");
+
+  bool empty_neigh = true;
+  for (int i = 0; i < nbondlist; i++) {
+
+    numchainlist[i] = 0;
+    if (reduced_nlist[i] == 0) continue;
+
+    // map local ids to reduced neighbor list ids
+
+    std::unordered_map<int, int> reduced_map;
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+      reduced_map[reduced_neighlist[i][j]] = j;
+      chainid[i][j] = -1;
+    }
+
+    // assign chain ids and positions
+
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+
+      // skip if atom is already assigned to a chain
+
+      if (chainid[i][j] != -1) continue;
+
+      // iterate along bonded atoms in both directions
+
+      chainid[i][j] = numchainlist[i];
+      chainpos[i][j] = 0;
+
+      if (reduced_neighlist[i][j] == bondlist[i][0]) {
+        selfid[i] = numchainlist[i];
+        selfpos[i][0] = 0;
+      } else if (reduced_neighlist[i][j] == bondlist[i][1]) {
+        selfid[i] = numchainlist[i];
+        selfpos[i][1] = 0;
+      }
+
+      int curr_local, next_local;
+      int curr_reduced, next_reduced;
+
+      // down the chain: k = 0; up the chain: k = 1
+
+      for (int k = 0; k < 2; k++) {
+        curr_local = reduced_neighlist[i][j];
+        next_local = special_local[curr_local][k];
+
+        while (next_local != -1) {
+          try {
+            curr_reduced = reduced_map.at(curr_local);
+            next_reduced = reduced_map.at(next_local);
+          } catch (const std::out_of_range &e) {
+            break;
+          }
+
+          chainid[i][next_reduced] = numchainlist[i];
+          if (k == 0)
+            chainpos[i][next_reduced] = chainpos[i][curr_reduced] - 1;
+          else
+            chainpos[i][next_reduced] = chainpos[i][curr_reduced] + 1;
+          if (special_local[next_local][0] != curr_local) {
+            curr_local = next_local;
+            next_local = special_local[next_local][0];
+          } else {
+            curr_local = next_local;
+            next_local = special_local[next_local][1];
+          }
+
+          if (curr_local == bondlist[i][0]) {
+            selfid[i] = numchainlist[i];
+            selfpos[i][0] = chainpos[i][next_reduced];
+          } else if (curr_local == bondlist[i][1]) {
+            selfid[i] = numchainlist[i];
+            selfpos[i][1] = chainpos[i][next_reduced];
+          }
+        }
+      }
+      numchainlist[i]++;
+    }
+    if (numchainlist[i]) empty_neigh = false;
+  }
+
+  memory->destroy(special_local);
+
+  // count neighbor chain lengths per bond
+
+  int **chainpos_min, **chainpos_max;
+  memory->create_ragged(chainpos_min, nbondlist, numchainlist, "pair:chainpos_min");
+  memory->create_ragged(chainpos_max, nbondlist, numchainlist, "pair:chainpos_max");
+  memory->create_ragged(nchainlist, nbondlist, numchainlist, "pair:nchainlist");
+
+  int nchain_max = 0;
+  for (int i = 0; i < nbondlist; i++) {
+    for (int j = 0; j < numchainlist[i]; j++) {
+      chainpos_min[i][j] = 0;
+      chainpos_max[i][j] = 0;
+    }
+
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+      int cid = chainid[i][j];
+      int cpos = chainpos[i][j];
+      if (cpos < chainpos_min[i][cid]) chainpos_min[i][cid] = cpos;
+      if (cpos > chainpos_max[i][cid]) chainpos_max[i][cid] = cpos;
+    }
+
+    for (int j = 0; j < numchainlist[i]; j++) {
+      int clen = chainpos_max[i][j] - chainpos_min[i][j] + 1;
+      nchainlist[i][j] = clen;
+      if (clen > nchain_max) nchain_max = clen;
+    }
+  }
+
+  // create connected neighbor chains and check for ends
+  // MEMORY: prevent zero-size array creation for chainlist
+
+  memory->create_ragged(endlist, nbondlist, numchainlist, "pair:endlist");
+  if (empty_neigh)
+    memory->create(chainlist, 1, 1, 1, "pair:chainlist");
+  else
+    memory->create_ragged(chainlist, nbondlist, numchainlist, nchainlist, "pair:chainlist");
+
+  for (int i = 0; i < nbondlist; i++) {
+
+    // shift selfpos
+
+    selfpos[i][0] -= chainpos_min[i][selfid[i]];
+    selfpos[i][1] -= chainpos_min[i][selfid[i]];
+
+    // sort atoms into chain lists
+
+    for (int j = 0; j < reduced_nlist[i]; j++) {
+      int cid = chainid[i][j];
+      int cpos = chainpos[i][j] - chainpos_min[i][cid];
+      chainlist[i][cid][cpos] = reduced_neighlist[i][j];
+    }
+
+    // check for ends
+
+    for (int j = 0; j < numchainlist[i]; j++) {
+      int clen = nchainlist[i][j];
+      int cstart = chainlist[i][j][0];
+      int cend = chainlist[i][j][clen - 1];
+
+      bool estart = match_end(type[cstart]);
+      bool eend = match_end(type[cend]);
+
+      if (estart && eend)
+        endlist[i][j] = 3;
+      else if (estart)
+        endlist[i][j] = 1;
+      else if (eend)
+        endlist[i][j] = 2;
+      else
+        endlist[i][j] = 0;
+    }
+  }
+
+  // destroy remaining temporary arrays for chain creation
+
+  memory->destroy(reduced_neighlist);
+  memory->destroy(reduced_nlist);
+
+  memory->destroy(chainpos_min);
+  memory->destroy(chainpos_max);
+  memory->destroy(chainid);
+  memory->destroy(chainpos);
+
+  memory->destroy(numneigh_max);
+
+  // resize potential arrays
+
+  memory->grow(w, nchain_max, "pair:w");
+  memory->grow(wnode, nchain_max, "pair:wnode");
+  memory->grow(dq_w, nchain_max, 3, "pair:dq_w");
+  memory->grow(q1_dq_w, nchain_max, 3, 3, "pair:q1_dq_w");
+  memory->grow(q2_dq_w, nchain_max, 3, 3, "pair:q2_dq_w");
+}
+
 /* ----------------------------------------------------------------------
    extract common neighbor list for bond
 ------------------------------------------------------------------------- */
@@ -639,52 +1264,49 @@ void PairMesoCNT::bond_neigh()
 void PairMesoCNT::neigh_common(int i1, int i2, int &numred, int *redlist)
 {
   int nlocal = atom->nlocal;
-  tagint *tag = atom->tag;
-  tagint *mol = atom->molecule;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
   int numneigh1, numneigh2;
   int *neighlist1, *neighlist2;
 
+  numred = 0;
+
   // prevent ghost atom with undefined neighbors
 
-  if (i1 > nlocal - 1)
-    numneigh1 = 0;
-  else {
-    neighlist1 = firstneigh[i1];
-    numneigh1 = numneigh[i1];
-  }
-  if (i2 > nlocal - 1)
-    numneigh2 = 0;
-  else {
-    neighlist2 = firstneigh[i2];
+  if (i1 > nlocal - 1 && i2 > nlocal - 1) {
+    return;
+  } else if (i1 > nlocal - 1) {
     numneigh2 = numneigh[i2];
-  }
+    neighlist2 = firstneigh[i2];
+    redlist[numred++] = i2;
+    for (int j = 0; j < numneigh2; j++) redlist[numred++] = neighlist2[j] & NEIGHMASK;
+    return;
+  } else if (i2 > nlocal - 1) {
+    numneigh1 = numneigh[i1];
+    neighlist1 = firstneigh[i1];
+    redlist[numred++] = i1;
+    for (int j = 0; j < numneigh1; j++) redlist[numred++] = neighlist1[j] & NEIGHMASK;
+    return;
+  } else {
+    numneigh1 = numneigh[i1];
+    numneigh2 = numneigh[i2];
+    neighlist1 = firstneigh[i1];
+    neighlist2 = firstneigh[i2];
 
-  int numneigh_max = numneigh1 + numneigh2;
-  numred = 0;
-  if (numneigh_max < 2) return;
+    for (int j = 0; j < numneigh1; j++) neighlist1[j] &= NEIGHMASK;
+    for (int j = 0; j < numneigh2; j++) neighlist2[j] &= NEIGHMASK;
 
-  for (int j = 0; j < numneigh1; j++) {
-    int ind = neighlist1[j];
-    if (mol[ind] == mol[i1] && abs(tag[ind] - tag[i1]) < SELF_CUTOFF) continue;
-    redlist[numred++] = ind;
-  }
-  int inflag = 0;
-  for (int j2 = 0; j2 < numneigh2; j2++) {
-    for (int j1 = 0; j1 < numneigh1; j1++) {
-      if (neighlist1[j1] == neighlist2[j2]) {
-        inflag = 1;
-        break;
-      }
-    }
-    if (inflag) {
-      inflag = 0;
-      continue;
-    }
-    int ind = neighlist2[j2];
-    if (mol[ind] == mol[i2] && abs(tag[ind] - tag[i2]) < SELF_CUTOFF) continue;
-    redlist[numred++] = ind;
+    // sort and unify of neighbor lists
+
+    std::sort(neighlist1, neighlist1 + numneigh1);
+    std::sort(neighlist2, neighlist2 + numneigh2);
+    std::vector<int> temp;
+    std::set_union(neighlist1, neighlist1 + numneigh1, neighlist2, neighlist2 + numneigh2,
+                   std::back_inserter(temp));
+
+    for (const auto &j : temp) redlist[numred++] = j;
+
+    return;
   }
 }
 
@@ -710,6 +1332,7 @@ int PairMesoCNT::count_chains(int *redlist, int numred)
 
   return count;
 }
+
 /* ----------------------------------------------------------------------
    count lengths of neighbor chains of given bond
 ------------------------------------------------------------------------- */
@@ -748,6 +1371,7 @@ void PairMesoCNT::chain_split(int *redlist, int numred, int *nchain, int **chain
 
   tagint *tag = atom->tag;
   tagint *mol = atom->molecule;
+  tagint *type = atom->type;
   int clen = 0;
   int cid = 0;
 
@@ -768,23 +1392,21 @@ void PairMesoCNT::chain_split(int *redlist, int numred, int *nchain, int **chain
   // check for chain ends
 
   for (int j = 0; j < cid; j++) {
+    int clen = nchain[j];
     int cstart = chain[j][0];
-    int cend = chain[j][nchain[j] - 1];
-    tagint tagstart = tag[cstart];
-    tagint tagend = tag[cend];
-    end[j] = 0;
-    if (tagstart == 1) {
+    int cend = chain[j][clen - 1];
+
+    bool estart = match_end(type[cstart]);
+    bool eend = match_end(type[cend]);
+
+    if (estart && eend)
+      end[j] = 3;
+    else if (estart)
       end[j] = 1;
-    } else {
-      int idprev = atom->map(tagstart - 1);
-      if (mol[cstart] != mol[idprev]) end[j] = 1;
-    }
-    if (tagend == atom->natoms) {
+    else if (eend)
       end[j] = 2;
-    } else {
-      int idnext = atom->map(tagend + 1);
-      if (mol[cend] != mol[idnext]) end[j] = 2;
-    }
+    else
+      end[j] = 0;
   }
 }
 
@@ -800,16 +1422,64 @@ void PairMesoCNT::sort(int *list, int size)
     j = i;
     temp1 = list[j - 1];
     temp2 = list[j];
-    while (j > 0 && tag[temp1] > tag[temp2]) {
+    while (tag[temp1] > tag[temp2]) {
       list[j] = temp1;
       list[j - 1] = temp2;
       j--;
+      if (j == 0) break;
       temp1 = list[j - 1];
       temp2 = list[j];
     }
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+int PairMesoCNT::pack_forward_comm(int n, int *list, double *buf, int /*pbc_flag*/, int * /*pbc*/)
+{
+  int i, j, m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    buf[m++] = ubuf(atom->nspecial[j][0]).d;
+    buf[m++] = ubuf(atom->special[j][0]).d;
+    if (atom->nspecial[j][0] == 1)
+      buf[m++] = ubuf(-1).d;
+    else
+      buf[m++] = ubuf(atom->special[j][1]).d;
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNT::unpack_forward_comm(int n, int first, double *buf)
+{
+  int i, m, last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    atom->nspecial[i][0] = (int) ubuf(buf[m++]).i;
+    atom->special[i][0] = (tagint) ubuf(buf[m++]).i;
+    if (atom->nspecial[i][0] > 1) atom->special[i][1] = (tagint) ubuf(buf[m]).i;
+    m++;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   check if type is in end_types
+------------------------------------------------------------------------- */
+
+bool PairMesoCNT::match_end(int type)
+{
+  for (int i = 0; i < nend_types; i++)
+    if (type == end_types[i]) return true;
+
+  return false;
+}
+
 /* ----------------------------------------------------------------------
    read mesocnt potential file
 ------------------------------------------------------------------------- */
@@ -1212,7 +1882,8 @@ void PairMesoCNT::spline_coeff(double **data, double ****coeff, double dx, doubl
    cubic spline evaluation
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::spline(double x, double xstart, double dx, double **coeff, int coeff_size)
+inline double PairMesoCNT::spline(double x, double xstart, double dx, double **coeff,
+                                  int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
 
@@ -1240,7 +1911,8 @@ double PairMesoCNT::spline(double x, double xstart, double dx, double **coeff, i
    cubic spline derivative
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::dspline(double x, double xstart, double dx, double **coeff, int coeff_size)
+inline double PairMesoCNT::dspline(double x, double xstart, double dx, double **coeff,
+                                   int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
 
@@ -1268,8 +1940,8 @@ double PairMesoCNT::dspline(double x, double xstart, double dx, double **coeff,
    bicubic spline evaluation
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::spline(double x, double y, double xstart, double ystart, double dx, double dy,
-                           double ****coeff, int coeff_size)
+inline double PairMesoCNT::spline(double x, double y, double xstart, double ystart, double dx,
+                                  double dy, double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
   int j = ceil((y - ystart) / dy);
@@ -1315,8 +1987,8 @@ double PairMesoCNT::spline(double x, double y, double xstart, double ystart, dou
    bicubic spline partial x derivative
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::dxspline(double x, double y, double xstart, double ystart, double dx, double dy,
-                             double ****coeff, int coeff_size)
+inline double PairMesoCNT::dxspline(double x, double y, double xstart, double ystart, double dx,
+                                    double dy, double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
   int j = ceil((y - ystart) / dy);
@@ -1360,8 +2032,8 @@ double PairMesoCNT::dxspline(double x, double y, double xstart, double ystart, d
    bicubic spline partial y derivative
 ------------------------------------------------------------------------- */
 
-double PairMesoCNT::dyspline(double x, double y, double xstart, double ystart, double dx, double dy,
-                             double ****coeff, int coeff_size)
+inline double PairMesoCNT::dyspline(double x, double y, double xstart, double ystart, double dx,
+                                    double dy, double ****coeff, int coeff_size)
 {
   int i = ceil((x - xstart) / dx);
   int j = ceil((y - ystart) / dy);
@@ -1468,6 +2140,10 @@ void PairMesoCNT::geometry(const double *r1, const double *r2, const double *p1,
   sub3(pbar, rbar, delrbar);
 
   double h = len3(delrbar);
+  if (h > cutoff) {
+    param[0] = h;
+    return;
+  }
   if (h * ang_inv < SMALL) h = SMALL * ang;
 
   copy3(delrbar, ex);
@@ -1498,10 +2174,12 @@ void PairMesoCNT::geometry(const double *r1, const double *r2, const double *p1,
 
 /* ----------------------------------------------------------------------
    weight for substitute CNT chain
+   computes gradients with respect to positions
 ------------------------------------------------------------------------- */
 
-void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1, const double *p2,
-                         double &w, double *dr1_w, double *dr2_w, double *dp1_w, double *dp2_w)
+inline void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1,
+                                const double *p2, double &w, double *dr1_w, double *dr2_w,
+                                double *dp1_w, double *dp2_w)
 {
   double dr, dp, rhoc, rhomin, rho, frac, arg, factor;
   double r[3], p[3];
@@ -1515,7 +2193,7 @@ void PairMesoCNT::weight(const double *r1, const double *r2, const double *p1, c
   dr = sqrt(0.25 * distsq3(r1, r2) + rsq);
   dp = sqrt(0.25 * distsq3(p1, p2) + rsq);
   rhoc = dr + dp + rc;
-  rhomin = 20.0 * ang;
+  rhomin = RHOMIN * ang;
   rho = sqrt(distsq3(r, p));
 
   frac = 1.0 / (rhoc - rhomin);
@@ -1587,13 +2265,13 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
     double omega = 1.0 / (1.0 - comega * sin_alphasq);
     double c1 = omega * sin_alpha;
     double c1_inv = 1.0 / c1;
-    double domega = 2 * comega * cos_alpha * c1 * omega;
+    double domega = 2.0 * comega * cos_alpha * c1 * omega;
 
     double gamma_orth = spline(h, hstart_gamma, delh_gamma, gamma_coeff, gamma_points);
     double dgamma_orth = dspline(h, hstart_gamma, delh_gamma, gamma_coeff, gamma_points);
     double gamma = 1.0 + (gamma_orth - 1.0) * sin_alphasq;
     double gamma_inv = 1.0 / gamma;
-    double dalpha_gamma = 2 * (gamma_orth - 1) * sin_alpha * cos_alpha;
+    double dalpha_gamma = 2.0 * (gamma_orth - 1.0) * sin_alpha * cos_alpha;
     double dh_gamma = dgamma_orth * sin_alphasq;
 
     double zeta1 = xi1 * c1;
@@ -1620,59 +2298,97 @@ void PairMesoCNT::finf(const double *param, double &evdwl, double **f)
     double dzetamin = dzetaminbar * smooth + zetaminbar * dsmooth / (delta2 - delta1);
     double dzetamax = -h / zetamax;
 
-    double zeta_range_inv = 1.0 / (zetamax - zetamin);
     double delzeta1 = fabs(zeta1) - zetamin;
     double delzeta2 = fabs(zeta2) - zetamin;
 
+    double zeta_range_inv = 1.0 / (zetamax - zetamin);
     double psi1 = delzeta1 * zeta_range_inv;
     double psi2 = delzeta2 * zeta_range_inv;
 
-    double phi1 =
-        spline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dh_phibar1 =
-        dxspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dpsi_phibar1 =
-        dyspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double phi2 =
-        spline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dh_phibar2 =
-        dxspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
-    double dpsi_phibar2 =
-        dyspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+    double delta_phi, delta_dh_phi;
+    double dzeta_phi1, dzeta_phi2;
 
-    double dzeta_range = dzetamax - dzetamin;
-    double dh_psi1 = -zeta_range_inv * (dzetamin + dzeta_range * psi1);
-    double dh_psi2 = -zeta_range_inv * (dzetamin + dzeta_range * psi2);
-    double dh_phi1 = dh_phibar1 + dpsi_phibar1 * dh_psi1;
-    double dh_phi2 = dh_phibar2 + dpsi_phibar2 * dh_psi2;
+    // if psi1 or psi2 are out of interpolation range,
+    // use numerical integration to calculate phi and its derivatives directly rather than using splines
 
-    double dzeta_phi1 = dpsi_phibar1 * zeta_range_inv;
-    double dzeta_phi2 = dpsi_phibar2 * zeta_range_inv;
+    if (psi1 < 0 || psi2 < 0) {
+      error->warning(FLERR,
+                     "Segment - infinite chain interaction outside of interpolation range. "
+                     "Attempting numerical integration, but performance may be poor and simulation "
+                     "likely unstable.");
 
-    if (zeta1 < 0) {
-      phi1 *= -1;
-      dh_phi1 *= -1;
+      double scale = 0.5 * (zeta2 - zeta1);
+      double shift = 0.5 * (zeta1 + zeta2);
+
+      delta_phi = 0.0;
+      delta_dh_phi = 0.0;
+
+      for (int i = 0; i < QUAD_FINF; i++) {
+        double zeta = scale * gl_nodes_finf[i] + shift;
+        double spline_arg = sqrt(hsq + zeta * zeta);
+        delta_phi += gl_weights_finf[i] *
+            spline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+        delta_dh_phi += gl_weights_finf[i] * h *
+            dspline(spline_arg, hstart_uinf, delh_uinf, uinf_coeff, uinf_points) / spline_arg;
+      }
+
+      delta_phi *= scale;
+      delta_dh_phi *= scale;
+
+      dzeta_phi1 =
+          spline(sqrt(hsq + zeta1 * zeta1), hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+      dzeta_phi2 =
+          spline(sqrt(hsq + zeta2 * zeta2), hstart_uinf, delh_uinf, uinf_coeff, uinf_points);
+    } else {
+      double phi1 =
+          spline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double phi2 =
+          spline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dh_phibar1 =
+          dxspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dh_phibar2 =
+          dxspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dpsi_phibar1 =
+          dyspline(h, psi1, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+      double dpsi_phibar2 =
+          dyspline(h, psi2, hstart_phi, psistart_phi, delh_phi, delpsi_phi, phi_coeff, phi_points);
+
+      double dzeta_range = dzetamax - dzetamin;
+      double dh_psi1 = -zeta_range_inv * (dzetamin + dzeta_range * psi1);
+      double dh_psi2 = -zeta_range_inv * (dzetamin + dzeta_range * psi2);
+      double dh_phi1 = dh_phibar1 + dpsi_phibar1 * dh_psi1;
+      double dh_phi2 = dh_phibar2 + dpsi_phibar2 * dh_psi2;
+
+      dzeta_phi1 = dpsi_phibar1 * zeta_range_inv;
+      dzeta_phi2 = dpsi_phibar2 * zeta_range_inv;
+
+      if (zeta1 < 0) {
+        phi1 = -phi1;
+        dh_phi1 = -dh_phi1;
+      }
+      if (zeta2 < 0) {
+        phi2 = -phi2;
+        dh_phi2 = -dh_phi2;
+      }
+
+      delta_phi = phi2 - phi1;
+      delta_dh_phi = dh_phi2 - dh_phi1;
     }
 
-    if (zeta2 < 0) {
-      phi2 *= -1;
-      dh_phi2 *= -1;
-    }
-
-    double deldzeta_phi = dzeta_phi2 - dzeta_phi1;
+    double delta_dzeta_phi = dzeta_phi2 - dzeta_phi1;
 
     double c2 = gamma * c1_inv;
-    double u = c2 * (phi2 - phi1);
+    double u = c2 * delta_phi;
     double c3 = u * gamma_inv;
 
-    double dh_u = dh_gamma * c3 + c2 * (dh_phi2 - dh_phi1);
+    double dh_u = dh_gamma * c3 + c2 * delta_dh_phi;
     double dalpha_u = dalpha_gamma * c3 +
         c1_inv * (domega * sin_alpha + omega * cos_alpha) *
             (gamma * (xi2 * dzeta_phi2 - xi1 * dzeta_phi1) - u);
 
     double lr_inv = 1.0 / (xi2 - xi1);
-    double cx = h * gamma * sin_alphasq_inv * deldzeta_phi;
-    double cy = gamma * cot_alpha * deldzeta_phi;
+    double cx = h * gamma * sin_alphasq_inv * delta_dzeta_phi;
+    double cy = gamma * cot_alpha * delta_dzeta_phi;
 
     f[0][0] = lr_inv * (xi2 * dh_u - cx) * funit;
     f[1][0] = lr_inv * (-xi1 * dh_u + cx) * funit;
@@ -1718,8 +2434,9 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl, double &fend, double
   double dalpha_gamma = 2 * (gamma_orth - 1) * sin_alpha * cos_alpha;
   double dh_gamma = dgamma_orth * sin_alphasq;
 
-  double delxi = (xi2 - xi1) / (QUADRATURE - 1);
-  double c3 = delxi * gamma;
+  double scale = 0.5 * (xi2 - xi1);
+  double shift = 0.5 * (xi1 + xi2);
+  double c3 = gamma * scale;
 
   double jh = 0;
   double jh1 = 0;
@@ -1728,14 +2445,13 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl, double &fend, double
   double jxi1 = 0;
   double ubar = 0;
 
-  for (int i = 0; i < QUADRATURE; i++) {
-    double xibar = xi1 + i * delxi;
+  for (int i = 0; i < QUAD_FSEMI; i++) {
+    double xibar = scale * gl_nodes_fsemi[i] + shift;
     double g = xibar * c1;
     double hbar = sqrt(h * h + g * g);
     double thetabar = xibar * cos_alpha - c2;
 
-    double c = 1.0;
-    if (i == 0 || i == QUADRATURE - 1) c = 0.5;
+    double c = gl_weights_fsemi[i];
 
     double u = c *
         spline(hbar, thetabar, hstart_usemi, xistart_usemi, delh_usemi, delxi_usemi, usemi_coeff,
@@ -1788,3 +2504,83 @@ void PairMesoCNT::fsemi(const double *param, double &evdwl, double &fend, double
 
   fend = theta * jxi * funit;
 }
+
+/* ----------------------------------------------------------------------
+   n-th Legendre polynomial
+------------------------------------------------------------------------- */
+
+double PairMesoCNT::legendre(int n, double x)
+{
+  if (n == 0) return 1.0;
+  if (n == 1) return x;
+
+  std::vector<double> lcache(n + 1, 0.0);
+
+  lcache[0] = 1.0;
+  lcache[1] = x;
+
+  for (int i = 2; i <= n; i++)
+    lcache[i] = ((2 * i - 1) * x * lcache[i - 1] - (i - 1) * lcache[i - 2]) / i;
+
+  return lcache[n];
+}
+
+/* ----------------------------------------------------------------------
+   find all roots of Legendre polynomial
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::gl_init_nodes(int quad, double *gl_nodes)
+{
+  int k_start, k_end, k_offset;
+  if (quad % 2) {
+    k_start = 1;
+    k_end = (quad - 1) / 2 + 1;
+    k_offset = 2;
+    gl_nodes[k_end - 1] = 0.0;
+  } else {
+    k_start = 0;
+    k_end = quad / 2;
+    k_offset = 1;
+  }
+
+  int root = 0;
+  for (int k = k_start; k < k_end; k++) {
+
+    double theta = (ceil(0.5 * quad) - 0.25 - k) * MY_PI / (quad + 0.5);
+    double a = cos((ceil(0.5 * quad) - k) * MY_PI / (quad + 1.0));
+    double b = cos(theta);
+    double c;
+
+    // perform bisection
+
+    int iter = 0;
+
+    do {
+      c = 0.5 * (a + b);
+      if (legendre(quad, c) == 0.0) break;
+      if (legendre(quad, a) * legendre(quad, c) < 0)
+        b = c;
+      else
+        a = c;
+      iter++;
+    } while (fabs(a - b) >= BISECTION_EPS && iter <= BISECTION_STEPS);
+
+    gl_nodes[k_end + root] = c;
+    gl_nodes[k_end - root - k_offset] = -c;
+    root++;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   find all Gauss-Legendre quadrature weights
+------------------------------------------------------------------------- */
+
+void PairMesoCNT::gl_init_weights(int quad, double *gl_nodes, double *gl_weights)
+{
+  for (int i = 0; i < quad; i++) {
+    double x = gl_nodes[i];
+    double dlegendre = quad * (x * legendre(quad, x) - legendre(quad - 1, x)) / (x * x - 1.0);
+
+    gl_weights[i] = 2.0 / ((1.0 - x * x) * dlegendre * dlegendre);
+  }
+}
diff --git a/src/MESONT/pair_mesocnt.h b/src/MESONT/pair_mesocnt.h
index 36e6728d7a..941caba34f 100644
--- a/src/MESONT/pair_mesocnt.h
+++ b/src/MESONT/pair_mesocnt.h
@@ -11,8 +11,15 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
 #ifdef PAIR_CLASS
+// clang-format off
 PairStyle(mesocnt, PairMesoCNT);
+// clang-format on
 #else
 
 #ifndef LMP_PAIR_MESOCNT_H
@@ -32,15 +39,21 @@ class PairMesoCNT : public Pair {
   void init_style() override;
   double init_one(int, int) override;
 
+  int pack_forward_comm(int, int *, double *, int, int *) override;
+  void unpack_forward_comm(int, int, double *) override;
+
  protected:
+  int nend_types;
   int uinf_points, gamma_points, phi_points, usemi_points;
-  int *reduced_nlist, *numchainlist;
-  int **reduced_neighlist, **nchainlist, **endlist;
+  int *end_types, *reduced_nlist, *numchainlist, *selfid;
+  int **reduced_neighlist, **nchainlist, **endlist, **selfpos;
   int ***chainlist;
 
+  bool segment_flag, neigh_flag;
+
   double ang, ang_inv, eunit, funit;
   double delta1, delta2;
-  double r, rsq, d, rc, rcsq, rc0, cutoff, cutoffsq;
+  double r, rsq, d, rc, rcsq, rc0, cutoff, cutoffsq, neigh_cutoff;
   double r_ang, rsq_ang, d_ang, rc_ang, rcsq_ang, cutoff_ang, cutoffsq_ang;
   double sig, sig_ang, comega, ctheta;
   double hstart_uinf, hstart_gamma, hstart_phi, psistart_phi, hstart_usemi, xistart_usemi;
@@ -50,18 +63,24 @@ class PairMesoCNT : public Pair {
   double *param, *w, *wnode;
   double **dq_w;
   double ***q1_dq_w, ***q2_dq_w;
+  double *gl_nodes_finf, *gl_nodes_fsemi;
+  double *gl_weights_finf, *gl_weights_fsemi;
   double *uinf_data, *gamma_data, **phi_data, **usemi_data;
   double **uinf_coeff, **gamma_coeff, ****phi_coeff, ****usemi_coeff;
   double **flocal, **fglobal, **basis;
 
+  bool match_end(int);
+
   int count_chains(int *, int);
 
   void allocate();
-  void bond_neigh();
+  void bond_neigh_id();
+  void bond_neigh_topo();
   void neigh_common(int, int, int &, int *);
   void chain_lengths(int *, int, int *);
   void chain_split(int *, int, int *, int **, int *);
   void sort(int *, int);
+
   void read_file(const char *);
   void read_data(PotentialFileReader &, double *, double &, double &, int);
   void read_data(PotentialFileReader &, double **, double &, double &, double &, double &, int);
@@ -69,22 +88,29 @@ class PairMesoCNT : public Pair {
   void spline_coeff(double *, double **, double, int);
   void spline_coeff(double **, double ****, double, double, int);
 
-  double spline(double, double, double, double **, int);
-  double dspline(double, double, double, double **, int);
-  double spline(double, double, double, double, double, double, double ****, int);
-  double dxspline(double, double, double, double, double, double, double ****, int);
-  double dyspline(double, double, double, double, double, double, double ****, int);
-
   void geometry(const double *, const double *, const double *, const double *, const double *,
                 double *, double *, double *, double **);
-  void weight(const double *, const double *, const double *, const double *, double &, double *,
-              double *, double *, double *);
 
   void finf(const double *, double &, double **);
   void fsemi(const double *, double &, double &, double **);
 
+  // Legendre-Gauss integration
+
+  double legendre(int, double);
+  void gl_init_nodes(int, double *);
+  void gl_init_weights(int, double *, double *);
+
   // inlined functions for efficiency
 
+  inline void weight(const double *, const double *, const double *, const double *, double &,
+                     double *, double *, double *, double *);
+
+  inline double spline(double, double, double, double **, int);
+  inline double dspline(double, double, double, double **, int);
+  inline double spline(double, double, double, double, double, double, double ****, int);
+  inline double dxspline(double, double, double, double, double, double, double ****, int);
+  inline double dyspline(double, double, double, double, double, double, double ****, int);
+
   inline double heaviside(double x)
   {
     if (x > 0)
diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp
new file mode 100644
index 0000000000..4bf4c7c9d6
--- /dev/null
+++ b/src/MESONT/pair_mesocnt_viscous.cpp
@@ -0,0 +1,871 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+
+#include "pair_mesocnt_viscous.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "neigh_list.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace MathExtra;
+using MathConst::MY_PI;
+
+#define SELF_CUTOFF 3
+#define RHOMIN 10.0
+
+#define QUAD_FINF 129
+#define QUAD_FSEMI 10
+
+/* ---------------------------------------------------------------------- */
+
+void PairMesoCNTViscous::compute(int eflag, int vflag)
+{
+  ev_init(eflag, vflag);
+
+  int i, j, k, i1, i2, j1, j2;
+  int endflag, endindex;
+  int clen, numchain;
+  int *end, *nchain;
+  int **chain;
+  double fend, lp, scale, sumw, sumw_inv;
+  double evdwl, evdwl_chain;
+  double vtot, fvisc_tot;
+  double *r1, *r2, *q1, *q2, *qe;
+  double *vr1, *vr2, *vq1, *vq2;
+  double vr[3], vp1[3], vp2[3], vp[3], vrel[3], fvisc[3];
+  double ftotal[3], ftorque[3], torque[3], delr1[3], delr2[3], delqe[3];
+  double t1[3], t2[3], t3[3];
+  double dr1_sumw[3], dr2_sumw[3];
+  double dr1_w[3], dr2_w[3], dq1_w[3], dq2_w[3];
+  double fgrad_r1_p1[3], fgrad_r1_p2[3], fgrad_r2_p1[3], fgrad_r2_p2[3];
+  double fgrad_q_p1[3], fgrad_q_p2[3];
+  double q1_dr1_w[3][3], q1_dr2_w[3][3], q2_dr1_w[3][3], q2_dr2_w[3][3];
+  double dr1_p1[3][3], dr1_p2[3][3], dr2_p1[3][3], dr2_p2[3][3];
+  double dq_p1[3][3], dq_p2[3][3];
+  double temp[3][3];
+
+  evdwl = 0.0;
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  int **bondlist = neighbor->bondlist;
+  int nbondlist = neighbor->nbondlist;
+
+  int flag, cols;
+  int buckled_index = atom->find_custom("buckled", flag, cols);
+
+  // update bond neighbor list when necessary
+
+  if (update->ntimestep == neighbor->lastcall) {
+    if (neigh_flag)
+      bond_neigh_topo();
+    else
+      bond_neigh_id();
+  }
+
+  // iterate over all bonds
+
+  for (i = 0; i < nbondlist; i++) {
+    i1 = bondlist[i][0];
+    i2 = bondlist[i][1];
+
+    r1 = x[i1];
+    r2 = x[i2];
+
+    vr1 = v[i1];
+    vr2 = v[i2];
+    add3(vr1, vr2, vr);
+    scale3(0.5, vr);
+
+    numchain = numchainlist[i];
+    end = endlist[i];
+    nchain = nchainlist[i];
+    chain = chainlist[i];
+
+    // iterate over all neighbouring chains
+
+    for (j = 0; j < numchain; j++) {
+      clen = nchain[j];
+      if (clen < 2) continue;
+
+      // check if segment-segment interactions are necessary
+
+      endflag = end[j];
+      int buckled = 0;
+      if (buckled_index != -1) {
+        for (k = 0; k < clen; k++) {
+          if (atom->ivector[buckled_index][chain[j][k]]) {
+            buckled = 1;
+            break;
+          }
+        }
+      }
+
+      if (segment_flag || buckled || j == selfid[i] || endflag == 3) {
+
+        zero3(vp1);
+        zero3(vp2);
+        sumw = 0.0;
+
+        for (k = 0; k < clen - 1; k++) {
+
+          // segment-segment interaction
+
+          // exclude SELF_CUTOFF neighbors in self-chain
+
+          if (j == selfid[i]) {
+            int min11 = abs(k - selfpos[i][0]);
+            int min12 = abs(k - selfpos[i][1]);
+            int min21 = abs(k + 1 - selfpos[i][0]);
+            int min22 = abs(k + 1 - selfpos[i][1]);
+            int min = min11;
+            if (min12 < min) min = min12;
+            if (min21 < min) min = min21;
+            if (min22 < min) min = min22;
+
+            if (min < SELF_CUTOFF) continue;
+          }
+
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
+          vq1 = v[j1];
+          vq2 = v[j2];
+
+          // weighted velocity for friction
+
+          w[k] = weight(r1, r2, q1, q2);
+          if (w[k] == 0.0) continue;
+          sumw += w[k];
+          scaleadd3(w[k], vq1, vp1, vp1);
+          scaleadd3(w[k], vq2, vp2, vp2);
+
+          // check if orientation of segment needs to be flipped to prevent overlap
+
+          geometry(r1, r2, q1, q2, q1, p, m, param, basis);
+          if (param[0] > cutoff) continue;
+
+          double calpha = cos(param[1]);
+          double salpha = sin(param[1]);
+          double hsq = param[0] * param[0];
+
+          double ceta = calpha * param[4];
+          double seta = salpha * param[4];
+          double dsq1 = hsq + seta * seta;
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq1 += dceta * dceta;
+          } else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq1 += dceta * dceta;
+          }
+
+          ceta = calpha * param[5];
+          seta = salpha * param[5];
+
+          double dsq2 = hsq + seta * seta;
+          if (ceta < param[2]) {
+            double dceta = ceta - param[2];
+            dsq2 += dceta * dceta;
+          } else if (ceta > param[3]) {
+            double dceta = ceta - param[3];
+            dsq2 += dceta * dceta;
+          }
+
+          if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+
+          int jj1, jj2;
+
+          // do flip if necessary
+
+          if (dsq1 < dsq2) {
+            jj1 = j1;
+            jj2 = j2;
+
+          } else {
+            if (param[1] > MY_PI)
+              param[1] -= MY_PI;
+            else
+              param[1] += MY_PI;
+
+            double eta2 = -param[5];
+            param[5] = -param[4];
+            param[4] = eta2;
+            param[6] = eta2;
+
+            negate3(m);
+
+            jj1 = j2;
+            jj2 = j1;
+          }
+
+          // first force contribution
+
+          fsemi(param, evdwl, fend, flocal);
+
+          if (evdwl == 0.0) continue;
+
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+
+          cross3(torque, m, ftorque);
+          lp = param[5] - param[4];
+          scale3(1.0 / lp, ftorque);
+
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(0.5, fglobal[2], f[jj1], f[jj1]);
+          scaleadd3(0.5, fglobal[3], f[jj2], f[jj2]);
+          scaleadd3(0.5 * fend, m, f[jj1], f[jj1]);
+
+          // add energy
+
+          if (eflag_either) {
+            evdwl = 0.5 * evdwl;
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+
+          // second force contribution
+
+          param[6] += lp;
+
+          fsemi(param, evdwl, fend, flocal);
+
+          if (evdwl == 0.0) continue;
+
+          // transform to global coordinate system
+
+          matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+          matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+          // forces acting on segment 2
+
+          add3(fglobal[0], fglobal[1], ftotal);
+          scaleadd3(fend, m, ftotal, ftotal);
+          scale3(-0.5, ftotal);
+
+          scaleadd3(lp, m, p, p);
+
+          sub3(r1, p, delr1);
+          sub3(r2, p, delr2);
+          cross3(delr1, fglobal[0], t1);
+          cross3(delr2, fglobal[1], t2);
+          add3(t1, t2, torque);
+
+          cross3(torque, m, ftorque);
+          scale3(1.0 / lp, ftorque);
+
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+
+          // add forces to nodes
+
+          scaleadd3(-0.5, fglobal[0], f[i1], f[i1]);
+          scaleadd3(-0.5, fglobal[1], f[i2], f[i2]);
+          scaleadd3(-0.5, fglobal[2], f[jj2], f[jj2]);
+          scaleadd3(0.5, fglobal[3], f[jj1], f[jj1]);
+          sub3(f[jj2], fglobal[3], f[jj2]);
+          scaleadd3(-0.5 * fend, m, f[jj2], f[jj2]);
+
+          // add energy
+
+          if (eflag_either) {
+            evdwl = -0.5 * evdwl;
+            double evdwl_atom = 0.25 * evdwl;
+            if (eflag_global) eng_vdwl += evdwl;
+            if (eflag_atom) {
+              eatom[i1] += evdwl_atom;
+              eatom[i2] += evdwl_atom;
+              eatom[jj1] += evdwl_atom;
+              eatom[jj2] += evdwl_atom;
+            }
+          }
+        }
+
+        if (sumw == 0.0) continue;
+        sumw_inv = 1.0 / sumw;
+
+        // mean chain velocity and relative velocity
+
+        add3(vp1, vp2, vp);
+        scale3(0.5 * sumw_inv, vp);
+        sub3(vp, vr, vrel);
+        vtot = dot3(vrel, basis[2]);
+
+        // friction forces
+
+        if (vtot == 0.0)
+          fvisc_tot = 0.0;
+        else {
+          fvisc_tot = fvisc_max / (1.0 + exp(-kvisc * (fabs(vtot) - vvisc))) - fvisc_shift;
+          fvisc_tot *= 0.25 * (1 - s(sumw)) * (param[3] - param[2]);
+          if (vtot < 0) fvisc_tot = -fvisc_tot;
+        }
+        scale3(fvisc_tot, basis[2], fvisc);
+
+        // add friction forces to current segment
+
+        add3(fvisc, f[i1], f[i1]);
+        add3(fvisc, f[i2], f[i2]);
+
+        // add friction forces to neighbor chain
+
+        for (k = 0; k < clen - 1; k++) {
+          if (w[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          scale = w[k] * sumw_inv;
+
+          scaleadd3(-scale, fvisc, f[j1], f[j1]);
+          scaleadd3(-scale, fvisc, f[j2], f[j2]);
+        }
+      } else {
+
+        // segment-chain interaction
+
+        // assign end position
+
+        endflag = end[j];
+        if (endflag == 1) {
+          endindex = chain[j][0];
+          qe = x[endindex];
+        } else if (endflag == 2) {
+          endindex = chain[j][clen - 1];
+          qe = x[endindex];
+        }
+
+        // compute substitute straight (semi-)infinite CNT
+
+        zero3(p1);
+        zero3(p2);
+        zero3(dr1_sumw);
+        zero3(dr2_sumw);
+        zero3(vp1);
+        zero3(vp2);
+        zeromat3(q1_dr1_w);
+        zeromat3(q2_dr1_w);
+        zeromat3(q1_dr2_w);
+        zeromat3(q2_dr2_w);
+        for (k = 0; k < clen; k++) {
+          wnode[k] = 0.0;
+          zero3(dq_w[k]);
+          zeromat3(q1_dq_w[k]);
+          zeromat3(q2_dq_w[k]);
+        }
+        sumw = 0.0;
+
+        for (k = 0; k < clen - 1; k++) {
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          q1 = x[j1];
+          q2 = x[j2];
+          vq1 = v[j1];
+          vq2 = v[j2];
+
+          weight(r1, r2, q1, q2, w[k], dr1_w, dr2_w, dq1_w, dq2_w);
+
+          if (w[k] == 0.0) {
+            if (endflag == 1 && k == 0)
+              endflag = 0;
+            else if (endflag == 2 && k == clen - 2)
+              endflag = 0;
+            continue;
+          }
+
+          sumw += w[k];
+          wnode[k] += w[k];
+          wnode[k + 1] += w[k];
+
+          scaleadd3(w[k], q1, p1, p1);
+          scaleadd3(w[k], q2, p2, p2);
+
+          // weighted velocity for friction
+
+          scaleadd3(w[k], vq1, vp1, vp1);
+          scaleadd3(w[k], vq2, vp2, vp2);
+
+          // weight gradient terms
+
+          add3(dr1_w, dr1_sumw, dr1_sumw);
+          add3(dr2_w, dr2_sumw, dr2_sumw);
+
+          outer3(q1, dr1_w, temp);
+          plus3(temp, q1_dr1_w, q1_dr1_w);
+          outer3(q2, dr1_w, temp);
+          plus3(temp, q2_dr1_w, q2_dr1_w);
+          outer3(q1, dr2_w, temp);
+          plus3(temp, q1_dr2_w, q1_dr2_w);
+          outer3(q2, dr2_w, temp);
+          plus3(temp, q2_dr2_w, q2_dr2_w);
+
+          add3(dq1_w, dq_w[k], dq_w[k]);
+          add3(dq2_w, dq_w[k + 1], dq_w[k + 1]);
+
+          outer3(q1, dq1_w, temp);
+          plus3(temp, q1_dq_w[k], q1_dq_w[k]);
+          outer3(q1, dq2_w, temp);
+          plus3(temp, q1_dq_w[k + 1], q1_dq_w[k + 1]);
+          outer3(q2, dq1_w, temp);
+          plus3(temp, q2_dq_w[k], q2_dq_w[k]);
+          outer3(q2, dq2_w, temp);
+          plus3(temp, q2_dq_w[k + 1], q2_dq_w[k + 1]);
+        }
+
+        if (sumw == 0.0) continue;
+
+        sumw_inv = 1.0 / sumw;
+        scale3(sumw_inv, p1);
+        scale3(sumw_inv, p2);
+
+        // compute geometry and forces
+
+        if (endflag == 0) {
+
+          // infinite CNT case
+
+          geometry(r1, r2, p1, p2, nullptr, p, m, param, basis);
+
+          if (param[0] > cutoff) continue;
+          if (!(param[2] < 0 && param[3] > 0)) {
+            double salpha = sin(param[1]);
+            double sxi1 = salpha * param[2];
+            double sxi2 = salpha * param[3];
+            double hsq = param[0] * param[0];
+
+            if (sxi1 * sxi1 + hsq > cutoffsq && sxi2 * sxi2 + hsq > cutoffsq) continue;
+          }
+
+          finf(param, evdwl, flocal);
+
+        } else {
+
+          // semi-infinite CNT case
+          // endflag == 1: CNT end at start of chain
+          // endflag == 2: CNT end at end of chain
+
+          if (endflag == 1)
+            geometry(r1, r2, p1, p2, qe, p, m, param, basis);
+          else
+            geometry(r1, r2, p2, p1, qe, p, m, param, basis);
+
+          if (param[0] > cutoff) continue;
+          if (!(param[2] < 0 && param[3] > 0)) {
+            double hsq = param[0] * param[0];
+            double calpha = cos(param[1]);
+            double etamin = calpha * param[2];
+            double dsq1;
+            if (etamin < param[6]) {
+              dsq1 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq1 += pow(param[2] - calpha * param[6], 2);
+            } else
+              dsq1 = hsq + pow(sin(param[1]) * param[2], 2);
+
+            etamin = calpha * param[3];
+            double dsq2;
+            if (etamin < param[6]) {
+              dsq2 = hsq + pow(sin(param[1]) * param[6], 2);
+              dsq2 += pow(param[3] - calpha * param[6], 2);
+            } else
+              dsq2 = hsq + pow(sin(param[1]) * param[3], 2);
+
+            if (dsq1 > cutoffsq && dsq2 > cutoffsq) continue;
+          }
+
+          fsemi(param, evdwl, fend, flocal);
+        }
+
+        if (evdwl == 0.0) continue;
+        evdwl *= 0.5;
+
+        // transform to global coordinate system
+
+        matvec(basis[0], basis[1], basis[2], flocal[0], fglobal[0]);
+        matvec(basis[0], basis[1], basis[2], flocal[1], fglobal[1]);
+
+        // mean chain velocity and relative velocity
+
+        add3(vp1, vp2, vp);
+        scale3(0.5 * sumw_inv, vp);
+        sub3(vp, vr, vrel);
+        vtot = dot3(vrel, basis[2]);
+
+        // friction forces
+
+        if (vtot == 0.0)
+          fvisc_tot = 0.0;
+        else {
+          fvisc_tot = fvisc_max / (1.0 + exp(-kvisc * (fabs(vtot) - vvisc))) - fvisc_shift;
+          fvisc_tot *= 0.25 * (1 - s(sumw)) * (param[3] - param[2]);
+          if (vtot < 0) fvisc_tot = -fvisc_tot;
+        }
+        scale3(fvisc_tot, basis[2], fvisc);
+
+        // add friction forces to current segment
+
+        add3(fvisc, f[i1], f[i1]);
+        add3(fvisc, f[i2], f[i2]);
+
+        // forces acting on approximate chain
+
+        add3(fglobal[0], fglobal[1], ftotal);
+        if (endflag) scaleadd3(fend, m, ftotal, ftotal);
+        scale3(-0.5, ftotal);
+
+        sub3(r1, p, delr1);
+        sub3(r2, p, delr2);
+        cross3(delr1, fglobal[0], t1);
+        cross3(delr2, fglobal[1], t2);
+        add3(t1, t2, torque);
+
+        // additional torque contribution from chain end
+
+        if (endflag) {
+          sub3(qe, p, delqe);
+          cross3(delqe, m, t3);
+          scale3(fend, t3);
+          add3(t3, torque, torque);
+        }
+
+        cross3(torque, m, ftorque);
+        lp = param[5] - param[4];
+        scale3(1.0 / lp, ftorque);
+
+        if (endflag == 2) {
+          add3(ftotal, ftorque, fglobal[3]);
+          sub3(ftotal, ftorque, fglobal[2]);
+        } else {
+          add3(ftotal, ftorque, fglobal[2]);
+          sub3(ftotal, ftorque, fglobal[3]);
+        }
+
+        scale3(0.5, fglobal[0]);
+        scale3(0.5, fglobal[1]);
+        scale3(0.5, fglobal[2]);
+        scale3(0.5, fglobal[3]);
+
+        // weight gradient terms acting on current segment
+
+        outer3(p1, dr1_sumw, temp);
+        minus3(q1_dr1_w, temp, dr1_p1);
+        outer3(p2, dr1_sumw, temp);
+        minus3(q2_dr1_w, temp, dr1_p2);
+        outer3(p1, dr2_sumw, temp);
+        minus3(q1_dr2_w, temp, dr2_p1);
+        outer3(p2, dr2_sumw, temp);
+        minus3(q2_dr2_w, temp, dr2_p2);
+
+        transpose_matvec(dr1_p1, fglobal[2], fgrad_r1_p1);
+        transpose_matvec(dr1_p2, fglobal[3], fgrad_r1_p2);
+        transpose_matvec(dr2_p1, fglobal[2], fgrad_r2_p1);
+        transpose_matvec(dr2_p2, fglobal[3], fgrad_r2_p2);
+
+        // add forces to nodes in current segment
+
+        add3(fglobal[0], f[i1], f[i1]);
+        add3(fglobal[1], f[i2], f[i2]);
+
+        scaleadd3(sumw_inv, fgrad_r1_p1, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r1_p2, f[i1], f[i1]);
+        scaleadd3(sumw_inv, fgrad_r2_p1, f[i2], f[i2]);
+        scaleadd3(sumw_inv, fgrad_r2_p2, f[i2], f[i2]);
+
+        // add forces in approximate chain
+
+        for (k = 0; k < clen - 1; k++) {
+          if (w[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j2 = chain[j][k + 1];
+          j1 &= NEIGHMASK;
+          j2 &= NEIGHMASK;
+          scale = w[k] * sumw_inv;
+          scaleadd3(scale, fglobal[2], f[j1], f[j1]);
+          scaleadd3(scale, fglobal[3], f[j2], f[j2]);
+
+          // friction forces
+
+          scaleadd3(-scale, fvisc, f[j1], f[j1]);
+          scaleadd3(-scale, fvisc, f[j2], f[j2]);
+        }
+
+        // weight gradient terms acting on approximate chain
+        // iterate over nodes instead of segments
+
+        for (k = 0; k < clen; k++) {
+          if (wnode[k] == 0.0) continue;
+          j1 = chain[j][k];
+          j1 &= NEIGHMASK;
+
+          outer3(p1, dq_w[k], temp);
+          minus3(q1_dq_w[k], temp, dq_p1);
+          outer3(p2, dq_w[k], temp);
+          minus3(q2_dq_w[k], temp, dq_p2);
+
+          transpose_matvec(dq_p1, fglobal[2], fgrad_q_p1);
+          transpose_matvec(dq_p2, fglobal[3], fgrad_q_p2);
+
+          scaleadd3(sumw_inv, fgrad_q_p1, f[j1], f[j1]);
+          scaleadd3(sumw_inv, fgrad_q_p2, f[j1], f[j1]);
+        }
+
+        // force on node at CNT end
+
+        if (endflag) scaleadd3(0.5 * fend, m, f[endindex], f[endindex]);
+
+        // compute energy
+
+        if (eflag_either) {
+          if (eflag_global) eng_vdwl += evdwl;
+          if (eflag_atom) {
+            eatom[i1] += 0.25 * evdwl;
+            eatom[i2] += 0.25 * evdwl;
+            for (k = 0; k < clen - 1; k++) {
+              if (w[k] == 0.0) continue;
+              j1 = chain[j][k];
+              j2 = chain[j][k + 1];
+              j1 &= NEIGHMASK;
+              j2 &= NEIGHMASK;
+              evdwl_chain = 0.5 * w[k] * sumw_inv * evdwl;
+              eatom[j1] += evdwl_chain;
+              eatom[j2] += evdwl_chain;
+            }
+          }
+        }
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairMesoCNTViscous::coeff(int narg, char **arg)
+{
+  if (narg < 6) utils::missing_cmd_args(FLERR, "pair_coeff", error);
+  read_file(arg[2]);
+
+  fvisc_max = utils::numeric(FLERR, arg[3], false, lmp);
+  kvisc = utils::numeric(FLERR, arg[4], false, lmp);
+  vvisc = utils::numeric(FLERR, arg[5], false, lmp);
+  fvisc_shift = fvisc_max / (1.0 + exp(kvisc * vvisc));
+
+  nend_types = narg - 6;
+
+  if (!allocated) allocate();
+
+  // end atom types
+  for (int i = 6; i < narg; i++) end_types[i - 6] = utils::inumeric(FLERR, arg[i], false, lmp);
+
+  // units, eV to energy unit conversion
+  ang = force->angstrom;
+  ang_inv = 1.0 / ang;
+  if (strcmp(update->unit_style, "real") == 0)
+    eunit = 23.06054966;
+  else if (strcmp(update->unit_style, "metal") == 0)
+    eunit = 1.0;
+  else if (strcmp(update->unit_style, "si") == 0)
+    eunit = 1.6021765e-19;
+  else if (strcmp(update->unit_style, "cgs") == 0)
+    eunit = 1.6021765e-12;
+  else if (strcmp(update->unit_style, "electron") == 0)
+    eunit = 3.674932248e-2;
+  else if (strcmp(update->unit_style, "micro") == 0)
+    eunit = 1.6021765e-4;
+  else if (strcmp(update->unit_style, "nano") == 0)
+    eunit = 1.6021765e2;
+  else
+    error->all(FLERR, "Pair style mesocnt/viscous does not support {} units", update->unit_style);
+  funit = eunit * ang_inv;
+
+  // potential variables
+  sig = sig_ang * ang;
+  r = r_ang * ang;
+  rsq = r * r;
+  d = 2.0 * r;
+  d_ang = 2.0 * r_ang;
+  rc = 3.0 * sig;
+  cutoff = rc + d;
+  cutoffsq = cutoff * cutoff;
+  cutoff_ang = cutoff * ang_inv;
+  cutoffsq_ang = cutoff_ang * cutoff_ang;
+  comega = 0.275 * (1.0 - 1.0 / (1.0 + 0.59 * r_ang));
+  ctheta = 0.35 + 0.0226 * (r_ang - 6.785);
+
+  // compute spline coefficients
+  spline_coeff(uinf_data, uinf_coeff, delh_uinf, uinf_points);
+  spline_coeff(gamma_data, gamma_coeff, delh_gamma, gamma_points);
+  spline_coeff(phi_data, phi_coeff, delh_phi, delpsi_phi, phi_points);
+  spline_coeff(usemi_data, usemi_coeff, delh_usemi, delxi_usemi, usemi_points);
+
+  memory->destroy(uinf_data);
+  memory->destroy(gamma_data);
+  memory->destroy(phi_data);
+  memory->destroy(usemi_data);
+
+  // compute Gauss-Legendre quadrature nodes and weights
+  gl_init_nodes(QUAD_FINF, gl_nodes_finf);
+  gl_init_nodes(QUAD_FSEMI, gl_nodes_fsemi);
+  gl_init_weights(QUAD_FINF, gl_nodes_finf, gl_weights_finf);
+  gl_init_weights(QUAD_FSEMI, gl_nodes_fsemi, gl_weights_fsemi);
+
+  int ntypes = atom->ntypes;
+  for (int i = 1; i <= ntypes; i++)
+    for (int j = i; j <= ntypes; j++) setflag[i][j] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairMesoCNTViscous::init_style()
+{
+  if (atom->tag_enable == 0) error->all(FLERR, "Pair style mesocnt/viscous requires atom IDs");
+  if (force->newton_pair == 0)
+    error->all(FLERR, "Pair style mesocnt/viscous requires newton pair on");
+  if (force->special_lj[1] == 0.0 || force->special_lj[2] == 0.0 || force->special_lj[3] == 0.0)
+    error->all(FLERR, "Pair mesocnt/viscous requires all special_bond lj values to be non-zero");
+  if (comm->ghost_velocity == 0)
+    error->all(FLERR, "Pair mesocnt/viscous requires ghost atoms store velocity");
+
+  // need a full neighbor list
+
+  neighbor->add_request(this, NeighConst::REQ_FULL);
+}
+
+/* ----------------------------------------------------------------------
+   weight for averaged friction from CNT chain
+------------------------------------------------------------------------- */
+
+inline double PairMesoCNTViscous::weight(const double *r1, const double *r2, const double *p1,
+                                         const double *p2)
+{
+  double dr, dp, rhoc, rhomin, rho;
+  double r[3], p[3];
+
+  add3(r1, r2, r);
+  add3(p1, p2, p);
+
+  dr = sqrt(0.25 * distsq3(r1, r2) + rsq);
+  dp = sqrt(0.25 * distsq3(p1, p2) + rsq);
+  rhoc = dr + dp + rc;
+  rhomin = RHOMIN * ang;
+  rho = 0.5 * sqrt(distsq3(r, p));
+
+  return s((rho - rhomin) / (rhoc - rhomin));
+}
+
+/* ----------------------------------------------------------------------
+   weight for substitute CNT chain
+   computes gradients with respect to positions
+------------------------------------------------------------------------- */
+
+inline void PairMesoCNTViscous::weight(const double *r1, const double *r2, const double *p1,
+                                       const double *p2, double &w, double *dr1_w, double *dr2_w,
+                                       double *dp1_w, double *dp2_w)
+{
+  double dr, dp, rhoc, rhomin, rho, frac, arg, factor;
+  double r[3], p[3];
+  double dr_rho[3], dr_rhoc[3], dp_rhoc[3];
+
+  add3(r1, r2, r);
+  add3(p1, p2, p);
+  scale3(0.5, r);
+  scale3(0.5, p);
+
+  dr = sqrt(0.25 * distsq3(r1, r2) + rsq);
+  dp = sqrt(0.25 * distsq3(p1, p2) + rsq);
+  rhoc = dr + dp + rc;
+  rhomin = RHOMIN * ang;
+  rho = sqrt(distsq3(r, p));
+
+  frac = 1.0 / (rhoc - rhomin);
+  arg = frac * (rho - rhomin);
+  w = s(arg);
+
+  if (w == 0.0 || w == 1.0) {
+    zero3(dr1_w);
+    zero3(dr2_w);
+    zero3(dp1_w);
+    zero3(dp2_w);
+  } else {
+    factor = ds(arg) * frac;
+
+    sub3(r, p, dr_rho);
+    sub3(r1, r2, dr_rhoc);
+    sub3(p1, p2, dp_rhoc);
+    scale3(0.5 / rho, dr_rho);
+    scale3(0.25 / dr, dr_rhoc);
+    scale3(0.25 / dp, dp_rhoc);
+
+    scaleadd3(-arg, dr_rhoc, dr_rho, dr1_w);
+    scaleadd3(arg, dr_rhoc, dr_rho, dr2_w);
+    negate3(dr_rho);
+    scaleadd3(-arg, dp_rhoc, dr_rho, dp1_w);
+    scaleadd3(arg, dp_rhoc, dr_rho, dp2_w);
+    scale3(factor, dr1_w);
+    scale3(factor, dr2_w);
+    scale3(factor, dp1_w);
+    scale3(factor, dp2_w);
+  }
+}
diff --git a/src/MESONT/pair_mesocnt_viscous.h b/src/MESONT/pair_mesocnt_viscous.h
new file mode 100644
index 0000000000..611e67602a
--- /dev/null
+++ b/src/MESONT/pair_mesocnt_viscous.h
@@ -0,0 +1,49 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Philipp Kloza (University of Cambridge)
+                        pak37@cam.ac.uk
+------------------------------------------------------------------------- */
+#ifdef PAIR_CLASS
+// clang-format off
+PairStyle(mesocnt/viscous, PairMesoCNTViscous);
+// clang-format on
+#else
+
+#ifndef LMP_PAIR_MESOCNT_VISCOUS_H
+#define LMP_PAIR_MESOCNT_VISCOUS_H
+
+#include "pair_mesocnt.h"
+
+namespace LAMMPS_NS {
+class PairMesoCNTViscous : public PairMesoCNT {
+ public:
+  using PairMesoCNT::PairMesoCNT;
+
+  void compute(int, int) override;
+  void coeff(int, char **) override;
+  void init_style() override;
+
+ protected:
+  double fvisc_max, kvisc, vvisc, fvisc_shift;
+
+  inline double weight(const double *, const double *, const double *, const double *);
+  inline void weight(const double *, const double *, const double *, const double *, double &,
+                     double *, double *, double *, double *);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
+#endif
diff --git a/src/MESONT/potentials.txt b/src/MESONT/potentials.txt
index c762731f52..8dc30da619 100644
--- a/src/MESONT/potentials.txt
+++ b/src/MESONT/potentials.txt
@@ -1,4 +1,4 @@
 # list of potential files to be fetched when this package is installed
 # potential file  md5sum
-C_10_10.mesocnt 028de73ec828b7830d762702eda571c1
+C_10_10.mesocnt 68b5ca26283968fd9889aa0a37f7b7fb
 TABTP_10_10.mesont 744a739da49ad5e78492c1fc9fd9f8c1
diff --git a/src/MISC/fix_imd.cpp b/src/MISC/fix_imd.cpp
index 33a7aa5d2b..4a4a077cb4 100644
--- a/src/MISC/fix_imd.cpp
+++ b/src/MISC/fix_imd.cpp
@@ -590,7 +590,7 @@ int FixIMD::setmask()
 void FixIMD::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MISC/fix_srp.cpp b/src/MISC/fix_srp.cpp
index f4f9abc629..e82e98448f 100644
--- a/src/MISC/fix_srp.cpp
+++ b/src/MISC/fix_srp.cpp
@@ -116,7 +116,7 @@ void FixSRP::init()
   // because this fix's pre_exchange() creates per-atom data structure
   // that data must be current for atom migration to carry it along
 
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (ifix == this) break;
     if (ifix->pre_exchange_migrate)
       error->all(FLERR,"Fix {} comes after a fix which migrates atoms in pre_exchange", style);
diff --git a/src/MISC/pair_srp_react.cpp b/src/MISC/pair_srp_react.cpp
index 25975c7fb0..4a3f260fe0 100644
--- a/src/MISC/pair_srp_react.cpp
+++ b/src/MISC/pair_srp_react.cpp
@@ -72,7 +72,7 @@ PairSRPREACT::PairSRPREACT(LAMMPS *lmp) :
 
   // pair srp/react has its own fix, hence delete fix srp instance
   // created in the constructor of pair srp
-  for (auto ifix : modify->get_fix_by_style("SRP"))
+  for (auto &ifix : modify->get_fix_by_style("SRP"))
     modify->delete_fix(ifix->id);
 
   // similar to fix SRP, create fix SRP REACT instance here with unique fix id
diff --git a/src/ML-IAP/mliap_descriptor_snap.h b/src/ML-IAP/mliap_descriptor_snap.h
index b49ff6d2cc..2939252629 100644
--- a/src/ML-IAP/mliap_descriptor_snap.h
+++ b/src/ML-IAP/mliap_descriptor_snap.h
@@ -42,8 +42,8 @@ class MLIAPDescriptorSNAP : public MLIAPDescriptor {
   int switchinnerflag;
   double rfac0, rmin0;
 
-  double* sinnerelem;
-  double* dinnerelem;
+  double *sinnerelem;
+  double *dinnerelem;
 };
 
 }    // namespace LAMMPS_NS
diff --git a/src/ML-IAP/mliap_model_python.cpp b/src/ML-IAP/mliap_model_python.cpp
index 8f88fb319d..50347cd4f5 100644
--- a/src/ML-IAP/mliap_model_python.cpp
+++ b/src/ML-IAP/mliap_model_python.cpp
@@ -19,6 +19,7 @@
 
 #include "mliap_model_python.h"
 
+#include "comm.h"
 #include "error.h"
 #include "lmppython.h"
 #include "mliap_data.h"
@@ -104,7 +105,7 @@ void MLIAPModelPython::read_coeffs(char *fname)
   if (loaded) {
     this->connect_param_counts();
   } else {
-    utils::logmesg(lmp, "Loading python model deferred.\n");
+    if (comm->me == 0) utils::logmesg(lmp, "Loading python model deferred.\n");
   }
 }
 
diff --git a/src/ML-RANN/rann_activation.h b/src/ML-RANN/rann_activation.h
index ce2074acda..e35056efa6 100644
--- a/src/ML-RANN/rann_activation.h
+++ b/src/ML-RANN/rann_activation.h
@@ -53,11 +53,20 @@ namespace RANN {
   Activation::~Activation() {}
 
   //default is linear activation (no change).
-  double Activation::activation_function(double A) { return A; }
+  double Activation::activation_function(double A)
+  {
+    return A;
+  }
 
-  double Activation::dactivation_function(double) { return 1.0; }
+  double Activation::dactivation_function(double)
+  {
+    return 1.0;
+  }
 
-  double Activation::ddactivation_function(double) { return 0.0; }
+  double Activation::ddactivation_function(double)
+  {
+    return 0.0;
+  }
 }    // namespace RANN
 }    // namespace LAMMPS_NS
 
diff --git a/src/ML-RANN/rann_activation_linear.h b/src/ML-RANN/rann_activation_linear.h
index 8f0d65f35c..5fd30e086c 100644
--- a/src/ML-RANN/rann_activation_linear.h
+++ b/src/ML-RANN/rann_activation_linear.h
@@ -49,11 +49,20 @@ namespace RANN {
     style = "linear";
   }
 
-  double Activation_linear::activation_function(double A) { return A; }
+  double Activation_linear::activation_function(double A)
+  {
+    return A;
+  }
 
-  double Activation_linear::dactivation_function(double) { return 1.0; }
+  double Activation_linear::dactivation_function(double)
+  {
+    return 1.0;
+  }
 
-  double Activation_linear::ddactivation_function(double) { return 0.0; }
+  double Activation_linear::ddactivation_function(double)
+  {
+    return 0.0;
+  }
 }    // namespace RANN
 }    // namespace LAMMPS_NS
 
diff --git a/src/ML-SNAP/compute_sna_grid_local.cpp b/src/ML-SNAP/compute_sna_grid_local.cpp
index 76fe03a03b..4970584a12 100644
--- a/src/ML-SNAP/compute_sna_grid_local.cpp
+++ b/src/ML-SNAP/compute_sna_grid_local.cpp
@@ -227,7 +227,7 @@ void ComputeSNAGridLocal::compute_local()
         const double ztmp = xgrid[2];
 
         // currently, all grid points are type 1
-	// not clear what a better choice would be
+        // not clear what a better choice would be
 
         const int itype = 1;
         int ielem = 0;
diff --git a/src/ML-SNAP/pair_snap.h b/src/ML-SNAP/pair_snap.h
index fc7c41a6ce..60de13f268 100644
--- a/src/ML-SNAP/pair_snap.h
+++ b/src/ML-SNAP/pair_snap.h
@@ -62,7 +62,7 @@ class PairSNAP : public Pair {
   int switchinnerflag;    // inner cutoff switch
   double *sinnerelem;     // element inner cutoff midpoint
   double *dinnerelem;     // element inner cutoff half-width
-  int chunksize,parallel_thresh;
+  int chunksize, parallel_thresh;
   double rfac0, rmin0, wj1, wj2;
   int rcutfacflag, twojmaxflag;    // flags for required parameters
   int beta_max;                    // length of beta
diff --git a/src/ML-SNAP/sna.h b/src/ML-SNAP/sna.h
index d35d7bd4fd..0ba749028e 100644
--- a/src/ML-SNAP/sna.h
+++ b/src/ML-SNAP/sna.h
@@ -77,8 +77,8 @@ class SNA : protected Pointers {
 
   // only allocated for switch_inner_flag=1
 
-  double *sinnerij; // short inner cutoff midpoint list
-  double *dinnerij; // short inner half-width list
+  double *sinnerij;    // short inner cutoff midpoint list
+  double *dinnerij;    // short inner half-width list
 
   // only allocated for chem_flag=1
 
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index b384294a89..a0137ab40c 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -189,7 +189,7 @@ void FixCMAP::init()
   newton_bond = force->newton_bond;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -203,9 +203,9 @@ void FixCMAP::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/MPIIO/dump_atom_mpiio.cpp b/src/MPIIO/dump_atom_mpiio.cpp
index c275b387db..87ef2b0342 100644
--- a/src/MPIIO/dump_atom_mpiio.cpp
+++ b/src/MPIIO/dump_atom_mpiio.cpp
@@ -236,7 +236,7 @@ void DumpAtomMPIIO::init_style()
 
   int icol = 0;
   columns.clear();
-  for (auto item : utils::split_words(default_columns)) {
+  for (const auto &item : utils::split_words(default_columns)) {
     if (columns.size()) columns += " ";
     if (keyword_user[icol].size())
       columns += keyword_user[icol];
diff --git a/src/MPIIO/dump_custom_mpiio.cpp b/src/MPIIO/dump_custom_mpiio.cpp
index 678ee3dadd..a5b2a681d3 100644
--- a/src/MPIIO/dump_custom_mpiio.cpp
+++ b/src/MPIIO/dump_custom_mpiio.cpp
@@ -207,7 +207,7 @@ void DumpCustomMPIIO::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size())
       combined += keyword_user[icol];
diff --git a/src/OPENMP/fix_nh_asphere_omp.cpp b/src/OPENMP/fix_nh_asphere_omp.cpp
index 554a0d52b6..4b93706f32 100644
--- a/src/OPENMP/fix_nh_asphere_omp.cpp
+++ b/src/OPENMP/fix_nh_asphere_omp.cpp
@@ -43,7 +43,7 @@ FixNHAsphereOMP::FixNHAsphereOMP(LAMMPS *lmp, int narg, char **arg) :
 
 void FixNHAsphereOMP::init()
 {
-  avec = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
+  avec = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
   if (!avec)
     error->all(FLERR,"Compute nvt/nph/npt asphere requires atom style ellipsoid");
 
diff --git a/src/OPENMP/fix_nvt_sllod_omp.cpp b/src/OPENMP/fix_nvt_sllod_omp.cpp
index c9ee6c153f..866592728d 100644
--- a/src/OPENMP/fix_nvt_sllod_omp.cpp
+++ b/src/OPENMP/fix_nvt_sllod_omp.cpp
@@ -78,7 +78,7 @@ void FixNVTSllodOMP::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (utils::strmatch(modify->fix[i]->style,"^deform")) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod/omp with inconsistent fix "
                    "deform remap option");
       break;
diff --git a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
index a2bc25f4af..159dd27f41 100644
--- a/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp
@@ -23,6 +23,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -37,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairLJCutCoulCutDielectricOMP::PairLJCutCoulCutDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulCutDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -99,7 +101,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 {
   int i, j, ii, jj, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj;
   double efield_i, epot_i;
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -114,7 +116,6 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
   const double *_noalias const curvature = atom->curvature;
   const double *_noalias const area = atom->area;
   const int *_noalias const type = atom->type;
-  const int nlocal = atom->nlocal;
   const double *_noalias const special_coul = force->special_coul;
   const double *_noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
@@ -130,10 +131,10 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 
     i = ilist[ii];
     qtmp = q[i];
+    etmp = eps[i];
     xtmp = x[i].x;
     ytmp = x[i].y;
     ztmp = x[i].z;
-    etmp = eps[i];
     itype = type[i];
     jlist = firstneigh[i];
     jnum = numneigh[i];
@@ -141,6 +142,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
     extmp = eytmp = eztmp = 0.0;
 
     // self term Eq. (55) for I_{ii} and Eq. (52) and in Barros et al
+
     double curvature_threshold = sqrt(area[i]);
     if (curvature[i] < curvature_threshold) {
       double sf = curvature[i] / (4.0 * MY_PIS * curvature_threshold) * area[i] * q[i];
@@ -151,7 +153,7 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
       efield[i][0] = efield[i][1] = efield[i][2] = 0;
     }
 
-    epot[i] = 0;
+    epot[i] = 0.0;
 
     for (jj = 0; jj < jnum; jj++) {
       j = jlist[jj];
@@ -167,9 +169,10 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
 
       if (rsq < cutsq[itype][jtype]) {
         r2inv = 1.0 / rsq;
+        const double rinv = sqrt(r2inv);
 
         if (rsq < cut_coulsq[itype][jtype] && rsq > EPSILON) {
-          efield_i = qqrd2e * q[j] * sqrt(r2inv);
+          efield_i = qqrd2e * q[j] * rinv;
           forcecoul = qtmp * efield_i;
           epot_i = efield_i;
         } else
@@ -182,7 +185,6 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
           forcelj = 0.0;
 
         fpair_i = (factor_coul * etmp * forcecoul + factor_lj * forcelj) * r2inv;
-
         fxtmp += delx * fpair_i;
         fytmp += dely * fpair_i;
         fztmp += delz * fpair_i;
@@ -193,29 +195,18 @@ void PairLJCutCoulCutDielectricOMP::eval(int iifrom, int iito, ThrData *const th
         eztmp += delz * efield_i;
         epot[i] += epot_i;
 
-        if (NEWTON_PAIR || j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j].x -= delx * fpair_j;
-          f[j].y -= dely * fpair_j;
-          f[j].z -= delz * fpair_j;
-        }
-
         if (EFLAG) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * sqrt(r2inv);
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
           } else
             evdwl = 0.0;
         }
-
-        if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair_i, delx, dely, delz,
-                       thr);
+        if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;
diff --git a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
index 032a2b4c3c..113536408d 100644
--- a/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_debye_dielectric_omp.cpp
@@ -23,6 +23,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -37,6 +38,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairLJCutCoulDebyeDielectricOMP::PairLJCutCoulDebyeDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulDebyeDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -99,7 +101,7 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
 {
   int i, j, ii, jj, jnum, itype, jtype;
   double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul;
-  double fpair_i, fpair_j;
+  double fpair_i;
   double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i;
   double r, rinv, screening;
   int *ilist, *jlist, *numneigh, **firstneigh;
@@ -114,7 +116,6 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
   const double *_noalias const curvature = atom->curvature;
   const double *_noalias const area = atom->area;
   const int *_noalias const type = atom->type;
-  const int nlocal = atom->nlocal;
   const double *_noalias const special_coul = force->special_coul;
   const double *_noalias const special_lj = force->special_lj;
   const double qqrd2e = force->qqrd2e;
@@ -185,7 +186,6 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
           forcelj = 0.0;
 
         fpair_i = (factor_coul * etmp * forcecoul + factor_lj * forcelj) * r2inv;
-
         fxtmp += delx * fpair_i;
         fytmp += dely * fpair_i;
         fztmp += delz * fpair_i;
@@ -196,19 +196,11 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
         eztmp += delz * efield_i;
         epot[i] += epot_i;
 
-        if (NEWTON_PAIR || j >= nlocal) {
-          fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv;
-          f[j].x -= delx * fpair_j;
-          f[j].y -= dely * fpair_j;
-          f[j].z -= delz * fpair_j;
-        }
-
         if (EFLAG) {
           if (rsq < cut_coulsq[itype][jtype]) {
-            ecoul = factor_coul * qqrd2e * qtmp * q[j] * (etmp + eps[j]) * rinv * screening;
+            ecoul = factor_coul * qqrd2e * qtmp * q[j] * 0.5 * (etmp + eps[j]) * rinv * screening;
           } else
             ecoul = 0.0;
-          ecoul *= 0.5;
           if (rsq < cut_ljsq[itype][jtype]) {
             evdwl = r6inv * (lj3[itype][jtype] * r6inv - lj4[itype][jtype]) - offset[itype][jtype];
             evdwl *= factor_lj;
@@ -216,9 +208,7 @@ void PairLJCutCoulDebyeDielectricOMP::eval(int iifrom, int iito, ThrData *const
             evdwl = 0.0;
         }
 
-        if (EVFLAG)
-          ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair_i, delx, dely, delz,
-                       thr);
+        if (EVFLAG) ev_tally_full_thr(this, i, evdwl, ecoul, fpair_i, delx, dely, delz, thr);
       }
     }
     f[i].x += fxtmp;
diff --git a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
index b85bdb0c3e..b8a2695eae 100644
--- a/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
+++ b/src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
@@ -24,6 +24,7 @@
 #include "math_const.h"
 #include "memory.h"
 #include "neigh_list.h"
+#include "suffix.h"
 
 #include <cmath>
 
@@ -39,6 +40,7 @@ static constexpr double EPSILON = 1.0e-6;
 PairLJCutCoulLongDielectricOMP::PairLJCutCoulLongDielectricOMP(LAMMPS *_lmp) :
     PairLJCutCoulLongDielectric(_lmp), ThrOMP(_lmp, THR_PAIR)
 {
+  suffix_flag |= Suffix::OMP;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -229,10 +231,10 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
         if (EFLAG) {
           if (rsq < cut_coulsq) {
             if (!ncoultablebits || rsq <= tabinnersq)
-              ecoul = prefactor * (etmp + eps[j]) * erfc;
+              ecoul = prefactor * 0.5 * (etmp + eps[j]) * erfc;
             else {
               table = etable[itable] + fraction * detable[itable];
-              ecoul = qtmp * q[j] * (etmp + eps[j]) * table;
+              ecoul = qtmp * q[j] * 0.5 * (etmp + eps[j]) * table;
             }
             if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor;
           } else
diff --git a/src/OPENMP/pair_reaxff_omp.cpp b/src/OPENMP/pair_reaxff_omp.cpp
index 7112681b06..c860514f6e 100644
--- a/src/OPENMP/pair_reaxff_omp.cpp
+++ b/src/OPENMP/pair_reaxff_omp.cpp
@@ -136,7 +136,7 @@ void PairReaxFFOMP::init_style()
                    "increased neighbor list skin.");
 
   if (fix_reaxff == nullptr)
-    fix_reaxff = dynamic_cast<FixReaxFF *>( modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
+    fix_reaxff = dynamic_cast<FixReaxFF *>(modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
 
   api->control->nthreads = comm->nthreads;
 }
diff --git a/src/OPENMP/thr_omp.cpp b/src/OPENMP/thr_omp.cpp
index cc7efdf603..ed19f5a7a2 100644
--- a/src/OPENMP/thr_omp.cpp
+++ b/src/OPENMP/thr_omp.cpp
@@ -597,9 +597,8 @@ void ThrOMP::ev_tally_full_thr(Pair * const pair, const int i, const double evdw
                                const double ecoul, const double fpair, const double delx,
                                const double dely, const double delz, ThrData * const thr)
 {
-
   if (pair->eflag_either)
-    e_tally_thr(pair, i, i+1, i, 0, evdwl, ecoul, thr);
+    e_tally_thr(pair, i, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, evdwl, ecoul, thr);
 
   if (pair->vflag_either) {
     double v[6];
@@ -610,7 +609,7 @@ void ThrOMP::ev_tally_full_thr(Pair * const pair, const int i, const double evdw
     v[4] = delx*delz*fpair;
     v[5] = dely*delz*fpair;
 
-    v_tally_thr(pair, i, i+1, i, 0, v, thr);
+    v_tally_thr(pair, i, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, v, thr);
   }
 
   if (pair->num_tally_compute > 0) {
diff --git a/src/ORIENT/fix_orient_bcc.cpp b/src/ORIENT/fix_orient_bcc.cpp
index c8979794e8..a97123a33d 100644
--- a/src/ORIENT/fix_orient_bcc.cpp
+++ b/src/ORIENT/fix_orient_bcc.cpp
@@ -202,7 +202,7 @@ int FixOrientBCC::setmask()
 void FixOrientBCC::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -225,9 +225,9 @@ void FixOrientBCC::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/ORIENT/fix_orient_eco.cpp b/src/ORIENT/fix_orient_eco.cpp
index 5f725a9e06..b34ce8e33a 100644
--- a/src/ORIENT/fix_orient_eco.cpp
+++ b/src/ORIENT/fix_orient_eco.cpp
@@ -176,7 +176,7 @@ void FixOrientECO::init() {
   MPI_Bcast(&inv_norm_fac, 1, MPI_DOUBLE, 0, world);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels - 1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels - 1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa);
   }
 
@@ -197,9 +197,9 @@ void FixOrientECO::setup(int vflag) {
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa, 0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/ORIENT/fix_orient_fcc.cpp b/src/ORIENT/fix_orient_fcc.cpp
index 069d4b58fc..57a6e5ffd8 100644
--- a/src/ORIENT/fix_orient_fcc.cpp
+++ b/src/ORIENT/fix_orient_fcc.cpp
@@ -199,7 +199,7 @@ int FixOrientFCC::setmask()
 void FixOrientFCC::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -222,9 +222,9 @@ void FixOrientFCC::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp
index 6b11ac269f..1ca241d20a 100644
--- a/src/PLUGIN/plugin.cpp
+++ b/src/PLUGIN/plugin.cpp
@@ -369,7 +369,7 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
 
     // must delete all compute instances using this compute style
 
-    for (auto icompute : lmp->modify->get_compute_by_style(name))
+    for (auto &icompute : lmp->modify->get_compute_by_style(name))
       lmp->modify->delete_compute(icompute->id);
 
   } else if (pstyle == "fix") {
@@ -380,7 +380,7 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
 
     // must delete all fix instances using this fix style
 
-    for (auto ifix : lmp->modify->get_fix_by_style(name)) lmp->modify->delete_fix(ifix->id);
+    for (auto &ifix : lmp->modify->get_fix_by_style(name)) lmp->modify->delete_fix(ifix->id);
 
   } else if (pstyle == "region") {
 
@@ -388,7 +388,8 @@ void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
     auto found = region_map->find(name);
     if (found != region_map->end()) region_map->erase(name);
 
-    for (auto iregion : lmp->domain->get_region_by_style(name)) lmp->domain->delete_region(iregion);
+    for (auto &iregion : lmp->domain->get_region_by_style(name))
+      lmp->domain->delete_region(iregion);
 
   } else if (pstyle == "command") {
 
@@ -448,7 +449,7 @@ int plugin_get_num_plugins()
 int plugin_find(const char *style, const char *name)
 {
   int i = 0;
-  for (auto entry : pluginlist) {
+  for (const auto &entry : pluginlist) {
     if ((strcmp(style, entry.style) == 0) && (strcmp(name, entry.name) == 0)) return i;
     ++i;
   }
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index b2b0366b9e..312208f4d9 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -354,7 +354,7 @@ void FixPOEMS::init()
 
   if (earlyflag) {
     bool pflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (utils::strmatch(ifix->style, "^poems")) pflag = true;
       if (pflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         if (comm->me == 0)
@@ -365,7 +365,7 @@ void FixPOEMS::init()
 
   // error if npt,nph fix comes before rigid fix
   bool pflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (!pflag && utils::strmatch(ifix->style, "np[th]"))
       error->all(FLERR, "POEMS fix must come before NPT/NPH fix");
     if (utils::strmatch(ifix->style, "^poems")) pflag = true;
diff --git a/src/QEQ/fix_qeq.cpp b/src/QEQ/fix_qeq.cpp
index b586ecb9d9..aec84947a1 100644
--- a/src/QEQ/fix_qeq.cpp
+++ b/src/QEQ/fix_qeq.cpp
@@ -308,7 +308,7 @@ void FixQEq::init()
     error->warning(FLERR,"Fix efield is ignored during charge equilibration");
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // compute net charge and print warning if too large
 
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index d4dc68ace2..429fcc79d6 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -81,8 +81,8 @@ void FixQEqFire::init()
     if (comm->me == 0)
       error->warning(FLERR,"Fix qeq/fire tolerance may be too small for damped fires");
 
-  comb3 = dynamic_cast<PairComb3 *>( force->pair_match("^comb3",0));
-  if (!comb3) comb = dynamic_cast<PairComb *>( force->pair_match("^comb",0));
+  comb3 = dynamic_cast<PairComb3 *>(force->pair_match("^comb3",0));
+  if (!comb3) comb = dynamic_cast<PairComb *>(force->pair_match("^comb",0));
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/QTB/fix_qtb.cpp b/src/QTB/fix_qtb.cpp
index f9faf2475c..217e386953 100644
--- a/src/QTB/fix_qtb.cpp
+++ b/src/QTB/fix_qtb.cpp
@@ -218,7 +218,7 @@ void FixQTB::init()
 
   // respa
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ----------------------------------------------------------------------
@@ -229,9 +229,9 @@ void FixQTB::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp
index 60bd6fa82d..a76d11630c 100644
--- a/src/REACTION/fix_bond_react.cpp
+++ b/src/REACTION/fix_bond_react.cpp
@@ -794,7 +794,7 @@ void FixBondReact::init()
 {
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 
   // check cutoff for iatomtype,jatomtype
   for (int i = 0; i < nreacts; i++) {
diff --git a/src/REAXFF/compute_spec_atom.cpp b/src/REAXFF/compute_spec_atom.cpp
index 1df4ae559b..117ee0c862 100644
--- a/src/REAXFF/compute_spec_atom.cpp
+++ b/src/REAXFF/compute_spec_atom.cpp
@@ -40,7 +40,7 @@ ComputeSpecAtom::ComputeSpecAtom(LAMMPS *lmp, int narg, char **arg) :
   else size_peratom_cols = nvalues;
 
   // get reference to ReaxFF pair style
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
 
   pack_choice = new FnPtrPack[nvalues];
 
diff --git a/src/REAXFF/fix_qeq_reaxff.cpp b/src/REAXFF/fix_qeq_reaxff.cpp
index 6c03683518..f0d58ae120 100644
--- a/src/REAXFF/fix_qeq_reaxff.cpp
+++ b/src/REAXFF/fix_qeq_reaxff.cpp
@@ -141,7 +141,7 @@ FixQEqReaxFF::FixQEqReaxFF(LAMMPS *lmp, int narg, char **arg) :
   // perform initial allocation of atom-based arrays
   // register with Atom class
 
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
 
   s_hist = t_hist = nullptr;
   atom->add_callback(Atom::GROW);
@@ -395,7 +395,7 @@ void FixQEqReaxFF::init()
 
   efield = nullptr;
   auto fixes = modify->get_fix_by_style("^efield");
-  if (fixes.size() == 1) efield = dynamic_cast<FixEfield *>( fixes.front());
+  if (fixes.size() == 1) efield = dynamic_cast<FixEfield *>(fixes.front());
   else if (fixes.size() > 1)
     error->all(FLERR, "There may be only one fix efield instance used with fix {}", style);
 
@@ -423,7 +423,7 @@ void FixQEqReaxFF::init()
   init_taper();
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/REAXFF/fix_reaxff_bonds.cpp b/src/REAXFF/fix_reaxff_bonds.cpp
index 4b96cb21a1..3eba1e205d 100644
--- a/src/REAXFF/fix_reaxff_bonds.cpp
+++ b/src/REAXFF/fix_reaxff_bonds.cpp
@@ -101,7 +101,7 @@ void FixReaxFFBonds::setup(int /*vflag*/)
 
 void FixReaxFFBonds::init()
 {
-  reaxff = dynamic_cast<PairReaxFF *>( force->pair_match("^reax..",0));
+  reaxff = dynamic_cast<PairReaxFF *>(force->pair_match("^reax..",0));
   if (reaxff == nullptr) error->all(FLERR,"Cannot use fix reaxff/bonds without "
                                 "pair_style reaxff, reaxff/kk, or reaxff/omp");
 }
diff --git a/src/REAXFF/fix_reaxff_species.cpp b/src/REAXFF/fix_reaxff_species.cpp
index f38b6fb1c5..7307621a83 100644
--- a/src/REAXFF/fix_reaxff_species.cpp
+++ b/src/REAXFF/fix_reaxff_species.cpp
@@ -189,43 +189,43 @@ FixReaxFFSpecies::FixReaxFFSpecies(LAMMPS *lmp, int narg, char **arg) : Fix(lmp,
       iarg += ntypes + 1;
 
       // delete species
-    } else if (strcmp(arg[iarg],"delete") == 0) {
+    } else if (strcmp(arg[iarg], "delete") == 0) {
       delflag = 1;
       delete[] filedel;
-      filedel = utils::strdup(arg[iarg+1]);
+      filedel = utils::strdup(arg[iarg + 1]);
       if (me == 0) {
         fdel = fopen(filedel, "w");
-        if (!fdel) error->one(FLERR,"Cannot open fix reaxff/species delete file {}: {}",
-                              filedel, utils::getsyserror());
+        if (!fdel)
+          error->one(FLERR, "Cannot open fix reaxff/species delete file {}: {}", filedel,
+                     utils::getsyserror());
       }
 
       del_opened = 1;
 
-      if (strcmp(arg[iarg+2],"masslimit") == 0) {
-        if (iarg+5 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
+      if (strcmp(arg[iarg + 2], "masslimit") == 0) {
+        if (iarg + 5 > narg) error->all(FLERR, "Illegal fix reaxff/species command");
         masslimitflag = 1;
-        massmin = atof(arg[iarg+3]);
-        massmax = atof(arg[iarg+4]);
+        massmin = atof(arg[iarg + 3]);
+        massmax = atof(arg[iarg + 4]);
         iarg += 5;
-      } else if (strcmp(arg[iarg+2],"specieslist") == 0) {
+      } else if (strcmp(arg[iarg + 2], "specieslist") == 0) {
         specieslistflag = 1;
-        ndelspec = atoi(arg[iarg+3]);
-        if (iarg+ndelspec+4 > narg) error->all(FLERR,"Illegal fix reaxff/species command");
+        ndelspec = atoi(arg[iarg + 3]);
+        if (iarg + ndelspec + 4 > narg) error->all(FLERR, "Illegal fix reaxff/species command");
 
         del_species.resize(ndelspec);
-        for (int i = 0; i < ndelspec; i ++)
-          del_species[i] = arg[iarg+4+i];
+        for (int i = 0; i < ndelspec; i++) del_species[i] = arg[iarg + 4 + i];
 
         if (me == 0) {
-          fprintf(fdel,"Timestep");
-          for (i = 0; i < ndelspec; i++)
-            fprintf(fdel,"\t%s",del_species[i].c_str());
-          fprintf(fdel,"\n");
+          fprintf(fdel, "Timestep");
+          for (i = 0; i < ndelspec; i++) fprintf(fdel, "\t%s", del_species[i].c_str());
+          fprintf(fdel, "\n");
           fflush(fdel);
         }
 
         iarg += ndelspec + 4;
-      } else error->all(FLERR, "Illegal fix reaxff/species command");
+      } else
+        error->all(FLERR, "Illegal fix reaxff/species command");
 
       // position of molecules
     } else if (strcmp(arg[iarg], "position") == 0) {
@@ -524,17 +524,19 @@ void FixReaxFFSpecies::SortMolecule(int &Nmole)
   MPI_Allreduce(&lo, &idlo, 1, MPI_INT, MPI_MIN, world);
   MPI_Allreduce(&hi, &idhi, 1, MPI_INT, MPI_MAX, world);
   int nlen = idhi - idlo + 1;
-  if (nlen <= 0) {  // no atoms in group
+  if (nlen <= 0) {    // no atoms in group
     Nmole = 0;
     return;
   }
   if (idlo == ntotal)
     if (me == 0)
-      error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group {}",group->names[igroup]);
+      error->warning(FLERR, "Atom with cluster ID = maxmol included in fix reaxff/species group {}",
+                     group->names[igroup]);
 
   MPI_Allreduce(&flag, &flagall, 1, MPI_INT, MPI_SUM, world);
   if (flagall && me == 0)
-    error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group {}", group->names[igroup]);
+    error->warning(FLERR, "Atom with cluster ID = 0 included in fix reaxff/species group {}",
+                   group->names[igroup]);
 
   memory->create(molmap, nlen, "reaxff/species:molmap");
   for (n = 0; n < nlen; n++) molmap[n] = 0;
@@ -628,13 +630,13 @@ void FixReaxFFSpecies::FindSpecies(int Nmole, int &Nspec)
           if (MolName[ntypes * k + l] != Name[l]) flag_spec = 1;
         if (flag_spec == 0) {
           NMol[k]++;
-          Mol2Spec[m-1] = k;
+          Mol2Spec[m - 1] = k;
         }
         flag_identity *= flag_spec;
       }
       if (Nspec == 0 || flag_identity == 1) {
         for (l = 0; l < ntypes; l++) MolName[ntypes * Nspec + l] = Name[l];
-        Mol2Spec[m-1] = Nspec;
+        Mol2Spec[m - 1] = Nspec;
         Nspec++;
       }
     }
@@ -844,8 +846,10 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
   memory->create(Nameall, ntypes, "reaxff/species:Nameall");
 
   int ndelcomm;
-  if (masslimitflag) ndelcomm = Nspec;
-  else ndelcomm = ndelspec;
+  if (masslimitflag)
+    ndelcomm = Nspec;
+  else
+    ndelcomm = ndelspec;
 
   double *deletecount;
   memory->create(deletecount, ndelcomm, "reaxff/species:deletecount");
@@ -863,7 +867,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
       if (!(mask[i] & groupbit)) continue;
       cid = nint(clusterID[i]);
       if (cid == m) {
-        itype = atom->type[i]-1;
+        itype = atom->type[i] - 1;
         Name[itype]++;
         count++;
         marklist[nmarklist++] = i;
@@ -877,14 +881,16 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
     MPI_Allreduce(Name, Nameall, ntypes, MPI_INT, MPI_SUM, world);
     for (n = 0; n < ntypes; n++) Name[n] = Nameall[n];
 
-    MPI_Allreduce(&localmass, &totalmass, 1 , MPI_DOUBLE, MPI_SUM, world);
+    MPI_Allreduce(&localmass, &totalmass, 1, MPI_DOUBLE, MPI_SUM, world);
 
     species_str = "";
     for (j = 0; j < ntypes; j++) {
       if (Name[j] != 0) {
-        if (eletype) species_str += eletype[j];
-        else species_str += ele[j];
-        if (Name[j] != 1) species_str += fmt::format("{}",Name[j]);
+        if (eletype)
+          species_str += eletype[j];
+        else
+          species_str += ele[j];
+        if (Name[j] != 1) species_str += fmt::format("{}", Name[j]);
       }
     }
 
@@ -895,7 +901,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
       if (totalmass > massmin && totalmass < massmax) {
         for (j = 0; j < nmarklist; j++) {
           mark[marklist[j]] = 1;
-          deletecount[Mol2Spec[m-1]] += 1.0 / (double) count;
+          deletecount[Mol2Spec[m - 1]] += 1.0 / (double) count;
         }
       }
     } else {
@@ -916,9 +922,9 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
   // delete atoms. loop in reverse order to avoid copying marked atoms
 
   ndel = ndelone = 0;
-  for (i = atom->nlocal-1; i >= 0; i--) {
+  for (i = atom->nlocal - 1; i >= 0; i--) {
     if (mark[i] == 1) {
-      avec->copy(atom->nlocal-1,i,1);
+      avec->copy(atom->nlocal - 1, i, 1);
       atom->nlocal--;
       ndelone++;
     }
@@ -928,8 +934,10 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
 
   atom->natoms -= ndel;
 
-  if (me == 0) MPI_Reduce(MPI_IN_PLACE, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
-  else MPI_Reduce(deletecount, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
+  if (me == 0)
+    MPI_Reduce(MPI_IN_PLACE, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
+  else
+    MPI_Reduce(deletecount, deletecount, ndelcomm, MPI_DOUBLE, MPI_SUM, 0, world);
 
   if (me == 0) {
     if (masslimitflag) {
@@ -941,11 +949,13 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
             printflag = 1;
           }
           fprintf(fdel, " %g ", deletecount[m]);
-          for (j = 0; j < ntypes; j ++) {
+          for (j = 0; j < ntypes; j++) {
             int itemp = MolName[ntypes * m + j];
             if (itemp != 0) {
-              if (eletype) fprintf(fdel, "%s", eletype[j]);
-              else fprintf(fdel, "%c", ele[j]);
+              if (eletype)
+                fprintf(fdel, "%s", eletype[j]);
+              else
+                fprintf(fdel, "%c", ele[j]);
               if (itemp != 1) fprintf(fdel, "%d", itemp);
             }
           }
@@ -962,9 +972,7 @@ void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
 
       if (writeflag) {
         fmt::print(fdel, "{}", update->ntimestep);
-        for (i = 0; i < ndelspec; i++) {
-          fprintf(fdel, "\t%g", deletecount[i]);
-        }
+        for (i = 0; i < ndelspec; i++) { fprintf(fdel, "\t%g", deletecount[i]); }
         fprintf(fdel, "\n");
         fflush(fdel);
       }
diff --git a/src/REAXFF/pair_reaxff.cpp b/src/REAXFF/pair_reaxff.cpp
index b08a167431..f3ab23bf06 100644
--- a/src/REAXFF/pair_reaxff.cpp
+++ b/src/REAXFF/pair_reaxff.cpp
@@ -374,7 +374,7 @@ void PairReaxFF::init_style()
                    "increased neighbor list skin.");
 
   if (fix_reaxff == nullptr)
-    fix_reaxff = dynamic_cast<FixReaxFF *>( modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
+    fix_reaxff = dynamic_cast<FixReaxFF *>(modify->add_fix(fmt::format("{} all REAXFF",fix_id)));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -468,7 +468,7 @@ void PairReaxFF::compute(int eflag, int vflag)
 
   if (api->system->acks2_flag) {
     auto ifix = modify->get_fix_by_style("^acks2/reax").front();
-    api->workspace->s = (dynamic_cast<FixACKS2ReaxFF*>( ifix))->get_s();
+    api->workspace->s = (dynamic_cast<FixACKS2ReaxFF*>(ifix))->get_s();
   }
 
   // setup data structures
diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp
index 6a8791de71..7d08955803 100644
--- a/src/REPLICA/compute_event_displace.cpp
+++ b/src/REPLICA/compute_event_displace.cpp
@@ -69,7 +69,7 @@ void ComputeEventDisplace::init()
     int ifix = modify->find_fix(id_event);
     if (ifix < 0) error->all(FLERR,
                              "Could not find compute event/displace fix ID");
-    fix_event = dynamic_cast<FixEvent*>( modify->fix[ifix]);
+    fix_event = dynamic_cast<FixEvent*>(modify->fix[ifix]);
 
     if (strcmp(fix_event->style,"EVENT/PRD") != 0 &&
         strcmp(fix_event->style,"EVENT/TAD") != 0 &&
diff --git a/src/REPLICA/hyper.cpp b/src/REPLICA/hyper.cpp
index f13711f213..7b402a1729 100644
--- a/src/REPLICA/hyper.cpp
+++ b/src/REPLICA/hyper.cpp
@@ -86,7 +86,7 @@ void Hyper::command(int narg, char **arg)
   } else {
     int ifix = modify->find_fix(id_fix);
     if (ifix < 0) error->all(FLERR,"Could not find fix ID for hyper");
-    fix_hyper = dynamic_cast<FixHyper *>( modify->fix[ifix]);
+    fix_hyper = dynamic_cast<FixHyper *>(modify->fix[ifix]);
     int dim;
     int *hyperflag = (int *) fix_hyper->extract("hyperflag",dim);
     if (hyperflag == nullptr || *hyperflag == 0)
@@ -98,7 +98,7 @@ void Hyper::command(int narg, char **arg)
 
   // create FixEventHyper class to store event and pre-quench states
 
-  fix_event = dynamic_cast<FixEventHyper *>( modify->add_fix("hyper_event all EVENT/HYPER"));
+  fix_event = dynamic_cast<FixEventHyper *>(modify->add_fix("hyper_event all EVENT/HYPER"));
 
   // create Finish for timing output
 
@@ -109,7 +109,7 @@ void Hyper::command(int narg, char **arg)
 
   int icompute = modify->find_compute(id_compute);
   if (icompute < 0) error->all(FLERR,"Could not find compute ID for hyper");
-  compute_event = dynamic_cast<ComputeEventDisplace *>( modify->compute[icompute]);
+  compute_event = dynamic_cast<ComputeEventDisplace *>(modify->compute[icompute]);
   compute_event->reset_extra_compute_fix("hyper_event");
 
   // reset reneighboring criteria since will perform minimizations
@@ -152,10 +152,10 @@ void Hyper::command(int narg, char **arg)
 
   // cannot use hyper with time-dependent fixes or regions
 
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->time_depend) error->all(FLERR,"Cannot use hyper with a time-dependent fix defined");
 
-  for (auto reg : domain->get_region_list())
+  for (auto &reg : domain->get_region_list())
     if (reg->dynamic_check())
       error->all(FLERR,"Cannot use hyper with a time-dependent region defined");
 
@@ -177,7 +177,7 @@ void Hyper::command(int narg, char **arg)
 
   fix_event->store_state_quench();
   quench(1);
-  if (dumpflag) for (auto idump : dumplist) idump->write();
+  if (dumpflag) for (auto &idump : dumplist) idump->write();
   fix_event->store_event();
   if (hyperenable) fix_hyper->build_bond_list(0);
   fix_event->restore_state_quench();
@@ -206,7 +206,7 @@ void Hyper::command(int narg, char **arg)
       nevent++;
       nevent_atoms += ecount;
 
-      if (dumpflag) for (auto idump : dumplist) idump->write();
+      if (dumpflag) for (auto &idump : dumplist) idump->write();
       fix_event->store_event();
       if (hyperenable) fix_hyper->build_bond_list(ecount);
 
diff --git a/src/REPLICA/neb.cpp b/src/REPLICA/neb.cpp
index a811dabfd5..e80668a687 100644
--- a/src/REPLICA/neb.cpp
+++ b/src/REPLICA/neb.cpp
@@ -178,7 +178,7 @@ void NEB::run()
   if (fixes.size() != 1)
     error->all(FLERR,"NEB requires use of exactly one fix neb instance");
 
-  fneb = dynamic_cast<FixNEB *>( fixes[0]);
+  fneb = dynamic_cast<FixNEB *>(fixes[0]);
   if (verbose) numall =7;
   else  numall = 4;
   memory->create(all,nreplica,numall,"neb:all");
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index 79d09080ec..e09807e565 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -167,7 +167,7 @@ void PRD::command(int narg, char **arg)
 
   // create FixEventPRD class to store event and pre-quench states
 
-  fix_event = dynamic_cast<FixEventPRD *>( modify->add_fix("prd_event all EVENT/PRD"));
+  fix_event = dynamic_cast<FixEventPRD *>(modify->add_fix("prd_event all EVENT/PRD"));
 
   // create Finish for timing output
 
@@ -229,10 +229,10 @@ void PRD::command(int narg, char **arg)
 
   // cannot use PRD with time-dependent fixes or regions
 
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->time_depend) error->all(FLERR,"Cannot use PRD with a time-dependent fix defined");
 
-  for (auto reg : domain->get_region_list())
+  for (auto &reg : domain->get_region_list())
     if (reg->dynamic_check())
       error->all(FLERR,"Cannot use PRD with a time-dependent region defined");
 
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 490e98f168..ceda4fb592 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -844,7 +844,7 @@ void TAD::add_event()
 
   int ievent = n_event_list++;
   fix_event_list[ievent]
-    = dynamic_cast<FixEventTAD *>( modify->add_fix(fmt::format("tad_event_{} all EVENT/TAD", ievent)));
+    = dynamic_cast<FixEventTAD *>(modify->add_fix(fmt::format("tad_event_{} all EVENT/TAD", ievent)));
 
   // store quenched state for new event
 
diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp
index 6e51e4853f..0d0ad038b1 100644
--- a/src/RIGID/compute_erotate_rigid.cpp
+++ b/src/RIGID/compute_erotate_rigid.cpp
@@ -66,8 +66,8 @@ double ComputeERotateRigid::compute_scalar()
 
   if (strncmp(modify->fix[irfix]->style,"rigid",5) == 0) {
     if (strstr(modify->fix[irfix]->style,"/small")) {
-      scalar = (dynamic_cast<FixRigidSmall *>( modify->fix[irfix]))->extract_erotational();
-    } else scalar = (dynamic_cast<FixRigid *>( modify->fix[irfix]))->extract_erotational();
+      scalar = (dynamic_cast<FixRigidSmall *>(modify->fix[irfix]))->extract_erotational();
+    } else scalar = (dynamic_cast<FixRigid *>(modify->fix[irfix]))->extract_erotational();
   }
   scalar *= force->mvv2e;
   return scalar;
diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp
index 1b858dea15..b0342ec1f9 100644
--- a/src/RIGID/compute_ke_rigid.cpp
+++ b/src/RIGID/compute_ke_rigid.cpp
@@ -65,8 +65,8 @@ double ComputeKERigid::compute_scalar()
 
   if (strncmp(modify->fix[irfix]->style,"rigid",5) == 0) {
     if (strstr(modify->fix[irfix]->style,"/small")) {
-      scalar = (dynamic_cast<FixRigidSmall *>( modify->fix[irfix]))->extract_ke();
-    } else scalar = (dynamic_cast<FixRigid *>( modify->fix[irfix]))->extract_ke();
+      scalar = (dynamic_cast<FixRigidSmall *>(modify->fix[irfix]))->extract_ke();
+    } else scalar = (dynamic_cast<FixRigid *>(modify->fix[irfix]))->extract_ke();
   }
   scalar *= force->mvv2e;
   return scalar;
diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp
index 21b232fdfe..4254acc025 100644
--- a/src/RIGID/compute_rigid_local.cpp
+++ b/src/RIGID/compute_rigid_local.cpp
@@ -111,7 +111,7 @@ void ComputeRigidLocal::init()
   int ifix = modify->find_fix(idrigid);
   if (ifix < 0)
     error->all(FLERR,"FixRigidSmall ID for compute rigid/local does not exist");
-  fixrigid = dynamic_cast<FixRigidSmall *>( modify->fix[ifix]);
+  fixrigid = dynamic_cast<FixRigidSmall *>(modify->fix[ifix]);
 
   int flag = 0;
   if (strstr(fixrigid->style,"rigid/") == nullptr) flag = 1;
diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp
index 6bbd1b7424..fd52de7d84 100644
--- a/src/RIGID/fix_ehex.cpp
+++ b/src/RIGID/fix_ehex.cpp
@@ -574,7 +574,7 @@ void FixEHEX::com_properties(double *vr, double *sfr, double *sfvr, double *K, d
     mi = (rmass) ? rmass[0] : mass[type[0]];
   else
     mi = 1.0;
-  if ((*mr / mi) < 1.e-14)  error->all(FLERR, "Fix ehex error mass of region is close to zero");
+  if ((*mr / mi) < 1.e-14) error->all(FLERR, "Fix ehex error mass of region is close to zero");
 
   // total kinetic energy of region
 
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index f21d46d576..f0bcf630b7 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -676,21 +676,21 @@ void FixRigid::init()
 
   // atom style pointers to particles that store extra info
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
 
   // warn if more than one rigid fix
   // if earlyflag, warn if any post-force fixes come after a rigid fix
 
   int count = 0;
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->rigid_flag) count++;
   if (count > 1 && me == 0) error->warning(FLERR,"More than one fix rigid");
 
   if (earlyflag) {
     bool rflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (ifix->rigid_flag) rflag = true;
       if ((comm->me == 0) && rflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         error->warning(FLERR,"Fix {} with ID {} alters forces after fix rigid",
@@ -713,7 +713,7 @@ void FixRigid::init()
   //  error if a fix changing the box comes before rigid fix
 
   bool boxflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (boxflag && utils::strmatch(ifix->style,"^rigid"))
         error->all(FLERR,"Rigid fixes must come before any box changing fix");
     if (ifix->box_change) boxflag = true;
@@ -737,7 +737,7 @@ void FixRigid::init()
   dtq = 0.5 * update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   // setup rigid bodies, using current atom info. if reinitflag is not set,
   // do the initialization only once, b/c properties may not be re-computable
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index 622a2f86b0..61491688e9 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -270,7 +270,7 @@ void FixRigidNH::init()
 
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]))
           error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index bd8db90827..ba4de80d15 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -268,7 +268,7 @@ void FixRigidNHSmall::init()
 
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]))
           error->all(FLERR,"Cannot use fix rigid npt/nph and fix deform on "
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index ec3e58d5f5..d39102f5dc 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -432,9 +432,9 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
 
   // atom style pointers to particles that store extra info
 
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
 
   // compute per body forces and torques inside final_integrate() by default
 
@@ -529,13 +529,13 @@ void FixRigidSmall::init()
   // if earlyflag, warn if any post-force fixes come after a rigid fix
 
   int count = 0;
-  for (auto ifix : modify->get_fix_list())
+  for (auto &ifix : modify->get_fix_list())
     if (ifix->rigid_flag) count++;
   if (count > 1 && me == 0) error->warning(FLERR,"More than one fix rigid");
 
   if (earlyflag) {
     bool rflag = false;
-    for (auto ifix : modify->get_fix_list()) {
+    for (auto &ifix : modify->get_fix_list()) {
       if (ifix->rigid_flag) rflag = true;
       if ((comm->me == 0) && rflag && (ifix->setmask() & POST_FORCE) && !ifix->rigid_flag)
         error->warning(FLERR,"Fix {} with ID {} alters forces after fix rigid/small",
@@ -558,7 +558,7 @@ void FixRigidSmall::init()
   // error if a fix changing the box comes before rigid fix
 
   bool boxflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
     if (boxflag && utils::strmatch(ifix->style,"^rigid"))
         error->all(FLERR,"Rigid fixes must come before any box changing fix");
     if (ifix->box_change) boxflag = true;
@@ -582,7 +582,7 @@ void FixRigidSmall::init()
   dtq = 0.5 * update->dt;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index 6673472458..82f35eab59 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -360,7 +360,7 @@ void FixShake::init()
 
   // error if a fix changing the box comes before shake fix
   bool boxflag = false;
-  for (auto ifix : modify->get_fix_list()) {
+  for (auto &ifix : modify->get_fix_list()) {
    if (boxflag && utils::strmatch(ifix->style,pattern))
      error->all(FLERR,"Fix {} must come before any box changing fix", style);
     if (ifix->box_change) boxflag = true;
@@ -374,10 +374,10 @@ void FixShake::init()
   if (utils::strmatch(update->integrate_style,"^respa")) {
     if (update->whichflag > 0) {
       auto fixes = modify->get_fix_by_style("^RESPA");
-      if (fixes.size() > 0) fix_respa = dynamic_cast<FixRespa *>( fixes.front());
+      if (fixes.size() > 0) fix_respa = dynamic_cast<FixRespa *>(fixes.front());
       else error->all(FLERR,"Run style respa did not create fix RESPA");
     }
-    auto respa_style = dynamic_cast<Respa *>( update->integrate);
+    auto respa_style = dynamic_cast<Respa *>(update->integrate);
     nlevels_respa = respa_style->nlevels;
     loop_respa = respa_style->loop;
     step_respa = respa_style->step;
@@ -3177,9 +3177,9 @@ void FixShake::shake_end_of_step(int vflag) {
     // apply correction to all rRESPA levels
 
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       FixShake::post_force_respa(vflag,ilevel,loop_respa[ilevel]-1);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
     if (!rattle) dtf_inner = step_respa[0] * force->ftm2v;
   }
diff --git a/src/RIGID/fix_shake.h b/src/RIGID/fix_shake.h
index 914b73ea34..2cfedcbf29 100644
--- a/src/RIGID/fix_shake.h
+++ b/src/RIGID/fix_shake.h
@@ -65,14 +65,14 @@ class FixShake : public Fix {
   double compute_scalar() override;
 
  protected:
-  int vflag_post_force;    // store the vflag of last post_force call
-  int eflag_pre_reverse;   // store the eflag of last pre_reverse call
-  int respa;               // 0 = vel. Verlet, 1 = respa
-  int rattle;              // 0 = SHAKE, 1 = RATTLE
-  double tolerance;        // SHAKE tolerance
-  int max_iter;            // max # of SHAKE iterations
-  int output_every;        // SHAKE stat output every so often
-  bigint next_output;      // timestep for next output
+  int vflag_post_force;     // store the vflag of last post_force call
+  int eflag_pre_reverse;    // store the eflag of last pre_reverse call
+  int respa;                // 0 = vel. Verlet, 1 = respa
+  int rattle;               // 0 = SHAKE, 1 = RATTLE
+  double tolerance;         // SHAKE tolerance
+  int max_iter;             // max # of SHAKE iterations
+  int output_every;         // SHAKE stat output every so often
+  bigint next_output;       // timestep for next output
 
   // settings from input command
   int *bond_flag, *angle_flag;    // bond/angle types to constrain
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 1a7ebde991..3b682f7df5 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -299,7 +299,7 @@ void FixMSST::init()
   if (dftb) {
     for (int i = 0; i < modify->nfix; i++)
       if (utils::strmatch(modify->fix[i]->style,"^external$"))
-        fix_external = dynamic_cast<FixExternal *>( modify->fix[i]);
+        fix_external = dynamic_cast<FixExternal *>(modify->fix[i]);
     if (fix_external == nullptr)
       error->all(FLERR,"Fix msst dftb cannot be used w/out fix external");
   }
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
index a6dfdf79d2..ba553335bb 100644
--- a/src/SPIN/compute_spin.cpp
+++ b/src/SPIN/compute_spin.cpp
@@ -112,11 +112,11 @@ void ComputeSpin::init()
   int count = 0;
   if (npairspin == 1) {
     count = 1;
-    spin_pairs[0] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,0));
+    spin_pairs[0] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,0));
   } else if (npairspin > 1) {
     for (int i = 0; i<npairs; i++) {
       if (force->pair_match("^spin",0,i)) {
-        spin_pairs[count] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,i));
+        spin_pairs[count] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i));
         count++;
       }
     }
@@ -141,7 +141,7 @@ void ComputeSpin::init()
   for (iforce = 0; iforce < modify->nfix; iforce++) {
     if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
       precession_spin_flag = 1;
-      lockprecessionspin = dynamic_cast<FixPrecessionSpin *>( modify->fix[iforce]);
+      lockprecessionspin = dynamic_cast<FixPrecessionSpin *>(modify->fix[iforce]);
     }
   }
 }
diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp
index a29ce8aa2c..f8aacc0c5c 100644
--- a/src/SPIN/fix_langevin_spin.cpp
+++ b/src/SPIN/fix_langevin_spin.cpp
@@ -119,9 +119,9 @@ void FixLangevinSpin::init()
 void FixLangevinSpin::setup(int vflag)
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   } else post_force(vflag);
 }
 
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index b075c2f88b..20240ab2ea 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -206,11 +206,11 @@ void FixNVESpin::init()
   int count1 = 0;
   if (npairspin == 1) {
     count1 = 1;
-    spin_pairs[0] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,0));
+    spin_pairs[0] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,0));
   } else if (npairspin > 1) {
     for (int i = 0; i<npairs; i++) {
       if (force->pair_match("^spin",0,i)) {
-        spin_pairs[count1] = dynamic_cast<PairSpin *>( force->pair_match("^spin",0,i));
+        spin_pairs[count1] = dynamic_cast<PairSpin *>(force->pair_match("^spin",0,i));
         count1++;
       }
     }
@@ -254,7 +254,7 @@ void FixNVESpin::init()
     for (iforce = 0; iforce < modify->nfix; iforce++) {
       if (utils::strmatch(modify->fix[iforce]->style,"^precession/spin")) {
         precession_spin_flag = 1;
-        lockprecessionspin[count2] = dynamic_cast<FixPrecessionSpin *>( modify->fix[iforce]);
+        lockprecessionspin[count2] = dynamic_cast<FixPrecessionSpin *>(modify->fix[iforce]);
         count2++;
       }
     }
@@ -287,7 +287,7 @@ void FixNVESpin::init()
     for (iforce = 0; iforce < modify->nfix; iforce++) {
       if (utils::strmatch(modify->fix[iforce]->style,"^langevin/spin")) {
         maglangevin_flag = 1;
-        locklangevinspin[count2] = dynamic_cast<FixLangevinSpin *>( modify->fix[iforce]);
+        locklangevinspin[count2] = dynamic_cast<FixLangevinSpin *>(modify->fix[iforce]);
         count2++;
       }
     }
@@ -301,7 +301,7 @@ void FixNVESpin::init()
   for (iforce = 0; iforce < modify->nfix; iforce++) {
     if (utils::strmatch(modify->fix[iforce]->style,"^setforce/spin")) {
       setforce_spin_flag = 1;
-      locksetforcespin = dynamic_cast<FixSetForceSpin *>( modify->fix[iforce]);
+      locksetforcespin = dynamic_cast<FixSetForceSpin *>(modify->fix[iforce]);
     }
   }
 
@@ -431,22 +431,21 @@ void FixNVESpin::initial_integrate(int /*vflag*/)
         }
       }
     }
-  } else if (sector_flag == 0) {                // serial seq. update
+  } else {                                      // serial seq. update
     comm->forward_comm();                       // comm. positions of ghost atoms
-    for (int i = 0; i < nlocal; i++) {           // advance quarter s for nlocal-1
+    for (int i = 0; i < nlocal; i++) {          // advance quarter s for nlocal-1
       if (mask[i] & groupbit) {
         ComputeInteractionsSpin(i);
         AdvanceSingleSpin(i);
       }
     }
-    for (int i = nlocal-1; i >= 0; i--) {        // advance quarter s for nlocal-1
+    for (int i = nlocal-1; i >= 0; i--) {       // advance quarter s for nlocal-1
       if (mask[i] & groupbit) {
         ComputeInteractionsSpin(i);
         AdvanceSingleSpin(i);
       }
     }
-  } else error->all(FLERR,"Illegal fix nve/spin command");
-
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index 6f4bc10b87..8902857433 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -273,7 +273,7 @@ void FixPrecessionSpin::init()
   K6h = K6/hbar;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -305,9 +305,9 @@ void FixPrecessionSpin::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/SPIN/neb_spin.cpp b/src/SPIN/neb_spin.cpp
index 381d1827b3..c67ba36d59 100644
--- a/src/SPIN/neb_spin.cpp
+++ b/src/SPIN/neb_spin.cpp
@@ -172,7 +172,7 @@ void NEBSpin::run()
   if (fixes.size() != 1)
     error->all(FLERR,"NEBSpin requires use of exactly one fix neb/spin instance");
 
-  fneb = dynamic_cast<FixNEBSpin *>( fixes[0]);
+  fneb = dynamic_cast<FixNEBSpin *>(fixes[0]);
   if (verbose) numall =7;
   else  numall = 4;
   memory->create(all,nreplica,numall,"neb:all");
diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp
index d236e910c7..4ee6110659 100644
--- a/src/SPIN/pair_spin.cpp
+++ b/src/SPIN/pair_spin.cpp
@@ -96,7 +96,7 @@ void PairSpin::init_style()
 
   auto fixes = modify->get_fix_by_style("^nve/spin");
   if (fixes.size() == 1)
-    lattice_flag = (dynamic_cast<FixNVESpin *>( fixes.front()))->lattice_flag;
+    lattice_flag = (dynamic_cast<FixNVESpin *>(fixes.front()))->lattice_flag;
   else if (fixes.size() > 1)
     error->warning(FLERR,"Using multiple instances of fix nve/spin or neb/spin");
 
diff --git a/src/SRD/fix_srd.cpp b/src/SRD/fix_srd.cpp
index 0cec6fd794..544c92a702 100644
--- a/src/SRD/fix_srd.cpp
+++ b/src/SRD/fix_srd.cpp
@@ -61,17 +61,17 @@ enum { SHIFT_NO, SHIFT_YES, SHIFT_POSSIBLE };
 #define MAXITER 20
 
 static const char cite_fix_srd[] =
-   "fix srd command: doi:10.1063/1.3419070\n\n"
-   "@Article{Petersen10,\n"
-   " author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and\n"
-   " G. S. Grest and in 't Veld, P. J. and P. R. Schunk},\n"
-   " title =   {Mesoscale Hydrodynamics via Stochastic Rotation\n"
-   "    Dynamics: Comparison with {L}ennard-{J}ones Fluid},\n"
-   " journal = {J.~Chem.\\ Phys.},\n"
-   " year =    2010,\n"
-   " volume =  132,\n"
-   " pages =   174106\n"
-   "}\n\n";
+    "fix srd command: doi:10.1063/1.3419070\n\n"
+    "@Article{Petersen10,\n"
+    " author = {M. K. Petersen and J. B. Lechman and S. J. Plimpton and\n"
+    " G. S. Grest and in 't Veld, P. J. and P. R. Schunk},\n"
+    " title =   {Mesoscale Hydrodynamics via Stochastic Rotation\n"
+    "    Dynamics: Comparison with {L}ennard-{J}ones Fluid},\n"
+    " journal = {J.~Chem.\\ Phys.},\n"
+    " year =    2010,\n"
+    " volume =  132,\n"
+    " pages =   174106\n"
+    "}\n\n";
 
 //#define SRD_DEBUG 1
 //#define SRD_DEBUG_ATOMID 58
diff --git a/src/UEF/compute_pressure_uef.cpp b/src/UEF/compute_pressure_uef.cpp
index da35b7635d..feb524904d 100644
--- a/src/UEF/compute_pressure_uef.cpp
+++ b/src/UEF/compute_pressure_uef.cpp
@@ -57,7 +57,7 @@ void ComputePressureUef::init()
   if (i==modify->nfix)
     error->all(FLERR,"Can't use compute pressure/uef without defining a fix nvt/npt/uef");
   ifix_uef=i;
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_ext_flags(ext_flags);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_ext_flags(ext_flags);
 
   if (strcmp(temperature->style,"temp/uef") != 0)
     error->warning(FLERR,"The temperature used in compute pressure/ued is not of style temp/uef");
@@ -127,7 +127,7 @@ void ComputePressureUef::compute_vector()
     else
     {
       double r[3][3];
-      ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(r);
+      ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(r);
       virial_rot(virial,r);
     }
     if (keflag) {
@@ -158,7 +158,7 @@ void ComputePressureUef::compute_vector()
 ------------------------------------------------------------------------- */
 void ComputePressureUef::update_rot()
 {
-    ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+    ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/UEF/compute_temp_uef.cpp b/src/UEF/compute_temp_uef.cpp
index 8d02317267..9b7e83f920 100644
--- a/src/UEF/compute_temp_uef.cpp
+++ b/src/UEF/compute_temp_uef.cpp
@@ -61,7 +61,7 @@ void ComputeTempUef::compute_vector()
   ComputeTemp::compute_vector();
   if (rot_flag) {
     double rot[3][3];
-    ( dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+    ( dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
     virial_rot(vector,rot);
   }
 
diff --git a/src/UEF/dump_cfg_uef.cpp b/src/UEF/dump_cfg_uef.cpp
index c87e1632ef..f5803b499b 100644
--- a/src/UEF/dump_cfg_uef.cpp
+++ b/src/UEF/dump_cfg_uef.cpp
@@ -68,8 +68,8 @@ void DumpCFGUef::write_header(bigint n)
   //   so molecules are not split across periodic box boundaries
 
   double box[3][3],rot[3][3];
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_box(box);
-  (dynamic_cast<FixNHUef*>( modify->fix[ifix_uef]))->get_rot(rot);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_box(box);
+  (dynamic_cast<FixNHUef*>(modify->fix[ifix_uef]))->get_rot(rot);
   // rot goes from "lab frame" to "upper triangular frame"
   // it's transpose takes the simulation box to the flow frame
   for (int i=0;i<3;i++)
diff --git a/src/UEF/fix_nh_uef.cpp b/src/UEF/fix_nh_uef.cpp
index 71b076bddb..ac866e945e 100644
--- a/src/UEF/fix_nh_uef.cpp
+++ b/src/UEF/fix_nh_uef.cpp
@@ -274,9 +274,9 @@ void FixNHUef::setup(int j)
     error->all(FLERR,"Initial box is not close enough to the expected uef box");
 
   uefbox->get_rot(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
-  (dynamic_cast<ComputePressureUef*>( pressure))->in_fix = true;
-  (dynamic_cast<ComputePressureUef*>( pressure))->update_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
+  (dynamic_cast<ComputePressureUef*>(pressure))->in_fix = true;
+  (dynamic_cast<ComputePressureUef*>(pressure))->update_rot();
   FixNH::setup(j);
 }
 
@@ -288,12 +288,12 @@ void FixNHUef::initial_integrate(int vflag)
   inv_rotate_x(rot);
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::initial_integrate(vflag);
   rotate_x(rot);
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
@@ -304,12 +304,12 @@ void FixNHUef::initial_integrate_respa(int vflag, int ilevel, int iloop)
   inv_rotate_x(rot);
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::initial_integrate_respa(vflag,ilevel,iloop);
   rotate_x(rot);
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
@@ -318,14 +318,14 @@ void FixNHUef::initial_integrate_respa(int vflag, int ilevel, int iloop)
 void FixNHUef::final_integrate()
 {
   // update rot here since it must directly follow the virial calculation
-  (dynamic_cast<ComputePressureUef*>( pressure))->update_rot();
+  (dynamic_cast<ComputePressureUef*>(pressure))->update_rot();
   inv_rotate_v(rot);
   inv_rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->no_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->no_rot();
   FixNH::final_integrate();
   rotate_v(rot);
   rotate_f(rot);
-  (dynamic_cast<ComputeTempUef*>( temperature))->yes_rot();
+  (dynamic_cast<ComputeTempUef*>(temperature))->yes_rot();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/angle.cpp b/src/angle.cpp
index 757da3c56f..7044459f9f 100644
--- a/src/angle.cpp
+++ b/src/angle.cpp
@@ -368,17 +368,17 @@ void Angle::ev_tally(int i, int j, int k, int nlocal, int newton_bond, double ea
    called by AngleAmoeba for its 4-body angle term
 ------------------------------------------------------------------------- */
 
-void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
-                      double eangle,
+void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond, double eangle,
                       double *f1, double *f2, double *f3, double *f4)
 {
-  double eanglefourth,v[6];
+  double eanglefourth, v[6];
 
   if (eflag_either) {
     if (eflag_global) {
-      if (newton_bond) energy += eangle;
+      if (newton_bond)
+        energy += eangle;
       else {
-        eanglefourth = FOURTH*eangle;
+        eanglefourth = FOURTH * eangle;
         if (i < nlocal) energy += eanglefourth;
         if (j < nlocal) energy += eanglefourth;
         if (k < nlocal) energy += eanglefourth;
@@ -386,7 +386,7 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
       }
     }
     if (eflag_atom) {
-      eanglefourth = FOURTH*eangle;
+      eanglefourth = FOURTH * eangle;
       if (newton_bond || i < nlocal) eatom[i] += eanglefourth;
       if (newton_bond || j < nlocal) eatom[j] += eanglefourth;
       if (newton_bond || k < nlocal) eatom[k] += eanglefourth;
@@ -396,12 +396,12 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
 
   if (vflag_either) {
     double **x = atom->x;
-    v[0] = x[i][0]*f1[0] + x[j][0]*f2[0] + x[k][0]*f3[0] + x[m][0]*f4[0];
-    v[1] = x[i][1]*f1[1] + x[j][1]*f2[1] + x[k][1]*f3[1] + x[m][1]*f4[1];
-    v[2] = x[i][2]*f1[2] + x[j][2]*f2[2] + x[k][2]*f3[2] + x[m][2]*f4[2];
-    v[3] = x[i][0]*f1[1] + x[j][0]*f2[1] + x[k][0]*f3[1] + x[m][0]*f4[1];
-    v[4] = x[i][0]*f1[2] + x[j][0]*f2[2] + x[k][0]*f3[2] + x[m][0]*f4[2];
-    v[5] = x[i][1]*f1[2] + x[j][1]*f2[2] + x[k][1]*f3[2] + x[m][1]*f4[2];
+    v[0] = x[i][0] * f1[0] + x[j][0] * f2[0] + x[k][0] * f3[0] + x[m][0] * f4[0];
+    v[1] = x[i][1] * f1[1] + x[j][1] * f2[1] + x[k][1] * f3[1] + x[m][1] * f4[1];
+    v[2] = x[i][2] * f1[2] + x[j][2] * f2[2] + x[k][2] * f3[2] + x[m][2] * f4[2];
+    v[3] = x[i][0] * f1[1] + x[j][0] * f2[1] + x[k][0] * f3[1] + x[m][0] * f4[1];
+    v[4] = x[i][0] * f1[2] + x[j][0] * f2[2] + x[k][0] * f3[2] + x[m][0] * f4[2];
+    v[5] = x[i][1] * f1[2] + x[j][1] * f2[2] + x[k][1] * f3[2] + x[m][1] * f4[2];
 
     if (vflag_global) {
       if (newton_bond) {
@@ -417,88 +417,87 @@ void Angle::ev_tally4(int i, int j, int k, int m, int nlocal, int newton_bond,
         if (j < nlocal) prefactor += 1.0;
         if (k < nlocal) prefactor += 1.0;
         if (m < nlocal) prefactor += 1.0;
-        virial[0] += prefactor*FOURTH*v[0];
-        virial[1] += prefactor*FOURTH*v[1];
-        virial[2] += prefactor*FOURTH*v[2];
-        virial[3] += prefactor*FOURTH*v[3];
-        virial[4] += prefactor*FOURTH*v[4];
-        virial[5] += prefactor*FOURTH*v[5];
+        virial[0] += prefactor * FOURTH * v[0];
+        virial[1] += prefactor * FOURTH * v[1];
+        virial[2] += prefactor * FOURTH * v[2];
+        virial[3] += prefactor * FOURTH * v[3];
+        virial[4] += prefactor * FOURTH * v[4];
+        virial[5] += prefactor * FOURTH * v[5];
       }
     }
 
     if (vflag_atom) {
       if (newton_bond || i < nlocal) {
-        vatom[i][0] += FOURTH*v[0];
-        vatom[i][1] += FOURTH*v[1];
-        vatom[i][2] += FOURTH*v[2];
-        vatom[i][3] += FOURTH*v[3];
-        vatom[i][4] += FOURTH*v[4];
-        vatom[i][5] += FOURTH*v[5];
+        vatom[i][0] += FOURTH * v[0];
+        vatom[i][1] += FOURTH * v[1];
+        vatom[i][2] += FOURTH * v[2];
+        vatom[i][3] += FOURTH * v[3];
+        vatom[i][4] += FOURTH * v[4];
+        vatom[i][5] += FOURTH * v[5];
       }
       if (newton_bond || j < nlocal) {
-        vatom[j][0] += FOURTH*v[0];
-        vatom[j][1] += FOURTH*v[1];
-        vatom[j][2] += FOURTH*v[2];
-        vatom[j][3] += FOURTH*v[3];
-        vatom[j][4] += FOURTH*v[4];
-        vatom[j][5] += FOURTH*v[5];
+        vatom[j][0] += FOURTH * v[0];
+        vatom[j][1] += FOURTH * v[1];
+        vatom[j][2] += FOURTH * v[2];
+        vatom[j][3] += FOURTH * v[3];
+        vatom[j][4] += FOURTH * v[4];
+        vatom[j][5] += FOURTH * v[5];
       }
       if (newton_bond || k < nlocal) {
-        vatom[k][0] += FOURTH*v[0];
-        vatom[k][1] += FOURTH*v[1];
-        vatom[k][2] += FOURTH*v[2];
-        vatom[k][3] += FOURTH*v[3];
-        vatom[k][4] += FOURTH*v[4];
-        vatom[k][5] += FOURTH*v[5];
+        vatom[k][0] += FOURTH * v[0];
+        vatom[k][1] += FOURTH * v[1];
+        vatom[k][2] += FOURTH * v[2];
+        vatom[k][3] += FOURTH * v[3];
+        vatom[k][4] += FOURTH * v[4];
+        vatom[k][5] += FOURTH * v[5];
       }
       if (newton_bond || m < nlocal) {
-        vatom[m][0] += FOURTH*v[0];
-        vatom[m][1] += FOURTH*v[1];
-        vatom[m][2] += FOURTH*v[2];
-        vatom[m][3] += FOURTH*v[3];
-        vatom[m][4] += FOURTH*v[4];
-        vatom[m][5] += FOURTH*v[5];
+        vatom[m][0] += FOURTH * v[0];
+        vatom[m][1] += FOURTH * v[1];
+        vatom[m][2] += FOURTH * v[2];
+        vatom[m][3] += FOURTH * v[3];
+        vatom[m][4] += FOURTH * v[4];
+        vatom[m][5] += FOURTH * v[5];
       }
     }
   }
 }
 
-
 /* ----------------------------------------------------------------------
    tally energy and virial into global and per-atom accumulators
    called by AngleAmoeba for its 2-body Urey-Bradley H-H bond term
    identical to Bond:ev_tally()
 ------------------------------------------------------------------------- */
 
-void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond,
-                      double ebond, double fbond,
+void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond, double ebond, double fbond,
                       double delx, double dely, double delz)
 {
-  double ebondhalf,v[6];
+  double ebondhalf, v[6];
 
   if (eflag_either) {
     if (eflag_global) {
-      if (newton_bond) energy += ebond;
+      if (newton_bond)
+        energy += ebond;
       else {
-        ebondhalf = 0.5*ebond;
+        ebondhalf = 0.5 * ebond;
         if (i < nlocal) energy += ebondhalf;
         if (j < nlocal) energy += ebondhalf;
       }
     }
     if (eflag_atom) {
-      ebondhalf = 0.5*ebond;
+      ebondhalf = 0.5 * ebond;
       if (newton_bond || i < nlocal) eatom[i] += ebondhalf;
       if (newton_bond || j < nlocal) eatom[j] += ebondhalf;
     }
   }
 
   if (vflag_either) {
-    v[0] = delx*delx*fbond;
-    v[1] = dely*dely*fbond;
-    v[2] = delz*delz*fbond;
-    v[3] = delx*dely*fbond;
-    v[4] = delx*delz*fbond;
-    v[5] = dely*delz*fbond;
+    v[0] = delx * delx * fbond;
+    v[1] = dely * dely * fbond;
+    v[2] = delz * delz * fbond;
+    v[3] = delx * dely * fbond;
+    v[4] = delx * delz * fbond;
+    v[5] = dely * delz * fbond;
 
     if (vflag_global) {
       if (newton_bond) {
@@ -510,40 +509,40 @@ void Angle::ev_tally2(int i, int j, int nlocal, int newton_bond,
         virial[5] += v[5];
       } else {
         if (i < nlocal) {
-          virial[0] += 0.5*v[0];
-          virial[1] += 0.5*v[1];
-          virial[2] += 0.5*v[2];
-          virial[3] += 0.5*v[3];
-          virial[4] += 0.5*v[4];
-          virial[5] += 0.5*v[5];
+          virial[0] += 0.5 * v[0];
+          virial[1] += 0.5 * v[1];
+          virial[2] += 0.5 * v[2];
+          virial[3] += 0.5 * v[3];
+          virial[4] += 0.5 * v[4];
+          virial[5] += 0.5 * v[5];
         }
         if (j < nlocal) {
-          virial[0] += 0.5*v[0];
-          virial[1] += 0.5*v[1];
-          virial[2] += 0.5*v[2];
-          virial[3] += 0.5*v[3];
-          virial[4] += 0.5*v[4];
-          virial[5] += 0.5*v[5];
+          virial[0] += 0.5 * v[0];
+          virial[1] += 0.5 * v[1];
+          virial[2] += 0.5 * v[2];
+          virial[3] += 0.5 * v[3];
+          virial[4] += 0.5 * v[4];
+          virial[5] += 0.5 * v[5];
         }
       }
     }
 
     if (vflag_atom) {
       if (newton_bond || i < nlocal) {
-        vatom[i][0] += 0.5*v[0];
-        vatom[i][1] += 0.5*v[1];
-        vatom[i][2] += 0.5*v[2];
-        vatom[i][3] += 0.5*v[3];
-        vatom[i][4] += 0.5*v[4];
-        vatom[i][5] += 0.5*v[5];
+        vatom[i][0] += 0.5 * v[0];
+        vatom[i][1] += 0.5 * v[1];
+        vatom[i][2] += 0.5 * v[2];
+        vatom[i][3] += 0.5 * v[3];
+        vatom[i][4] += 0.5 * v[4];
+        vatom[i][5] += 0.5 * v[5];
       }
       if (newton_bond || j < nlocal) {
-        vatom[j][0] += 0.5*v[0];
-        vatom[j][1] += 0.5*v[1];
-        vatom[j][2] += 0.5*v[2];
-        vatom[j][3] += 0.5*v[3];
-        vatom[j][4] += 0.5*v[4];
-        vatom[j][5] += 0.5*v[5];
+        vatom[j][0] += 0.5 * v[0];
+        vatom[j][1] += 0.5 * v[1];
+        vatom[j][2] += 0.5 * v[2];
+        vatom[j][3] += 0.5 * v[3];
+        vatom[j][4] += 0.5 * v[4];
+        vatom[j][5] += 0.5 * v[5];
       }
     }
   }
diff --git a/src/atom.cpp b/src/atom.cpp
index 500dc4ff1d..f66570e57b 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -24,6 +24,7 @@
 #include "force.h"
 #include "group.h"
 #include "input.h"
+#include "label_map.h"
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
@@ -48,14 +49,15 @@ using namespace MathConst;
 
 #define DELTA 1
 #define EPSILON 1.0e-6
+#define MAXLINE 256
 
 /* ----------------------------------------------------------------------
    one instance per AtomVec style in style_atom.h
 ------------------------------------------------------------------------- */
 
-template <typename T> static AtomVec *avec_creator(LAMMPS *lmp)
+template <typename T> static AtomVec *avec_creator(LAMMPS *_lmp)
 {
-  return new T(lmp);
+  return new T(_lmp);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -85,9 +87,9 @@ are updated by the AtomVec class as needed.
  * instances of classes derived from the AtomVec base
  * class, which correspond to the selected atom style.
  *
- * \param  lmp  pointer to the base LAMMPS class */
+ * \param  _lmp  pointer to the base LAMMPS class */
 
-Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
+Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp)
 {
   natoms = 0;
   nlocal = nghost = nmax = 0;
@@ -222,6 +224,11 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
   nmolecule = 0;
   molecules = nullptr;
 
+  // type labels
+
+  lmap = nullptr;
+  types_style = NUMERIC;
+
   // custom atom arrays
 
   nivector = ndvector = niarray = ndarray = 0;
@@ -339,6 +346,10 @@ Atom::~Atom()
   for (int i = 0; i < nmolecule; i++) delete molecules[i];
   memory->sfree(molecules);
 
+  // delete label map
+
+  delete lmap;
+
   // delete per-type arrays
 
   delete[] mass;
@@ -616,6 +627,7 @@ void Atom::set_atomflag_defaults()
   // 3rd customization section: customize by adding new flag
   // identical list as 2nd customization in atom.h
 
+  labelmapflag = 0;
   sphere_flag = ellipsoid_flag = line_flag = tri_flag = body_flag = 0;
   quat_flag = 0;
   peri_flag = electron_flag = 0;
@@ -784,7 +796,7 @@ AtomVec *Atom::style_match(const char *style)
 {
   if (strcmp(atom_style,style) == 0) return avec;
   else if (strcmp(atom_style,"hybrid") == 0) {
-    auto avec_hybrid = dynamic_cast<AtomVecHybrid *>( avec);
+    auto avec_hybrid = dynamic_cast<AtomVecHybrid *>(avec);
     for (int i = 0; i < avec_hybrid->nstyles; i++)
       if (strcmp(avec_hybrid->keywords[i],style) == 0)
         return avec_hybrid->styles[i];
@@ -1032,24 +1044,34 @@ void Atom::deallocate_topology()
 ------------------------------------------------------------------------- */
 
 void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
-                      int type_offset, int shiftflag, double *shift)
+                      int type_offset, int shiftflag, double *shift,
+                      int labelflag, int *ilabel)
 {
   int xptr,iptr;
   imageint imagedata;
   double xdata[3],lamda[3];
   double *coord;
   char *next;
+  std::string typestr;
+  auto location = "Atoms section of data file";
 
   // use the first line to detect and validate the number of words/tokens per line
   next = strchr(buf,'\n');
-  if (!next) error->all(FLERR, "Missing data in Atoms section of data file");
+  if (!next) error->all(FLERR, "Missing data in {}", location);
   *next = '\0';
-  int nwords = utils::trim_and_count_words(buf);
-  *next = '\n';
+  auto values = Tokenizer(buf).as_vector();
+  int nwords = values.size();
+  for (std::size_t i = 0; i < values.size(); ++i) {
+    if (utils::strmatch(values[i], "^#")) {
+      nwords = i;
+      break;
+    }
+  }
 
   if ((nwords != avec->size_data_atom) && (nwords != avec->size_data_atom + 3))
-    error->all(FLERR,"Incorrect atom format in data file: {}", utils::trim(buf));
+    error->all(FLERR,"Incorrect format in {}: {}", location, utils::trim(buf));
 
+  *next = '\n';
   // set bounds for my proc
   // if periodic and I am lo/hi proc, adjust bounds by EPSILON
   // insures all data atoms will be owned even with round-off
@@ -1120,13 +1142,15 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Atoms section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    auto values = Tokenizer(utils::trim_comment(buf)).as_vector();
-    if (values.size() == 0) {
+    auto values = Tokenizer(buf).as_vector();
+    int nvalues = values.size();
+    if ((nvalues == 0) || (utils::strmatch(values[0],"^#.*")))  {
       // skip over empty or comment lines
-    } else if ((int)values.size() != nwords) {
-      error->all(FLERR, "Incorrect atom format in data file: {}", utils::trim(buf));
+    } else if ((nvalues < nwords) ||
+               ((nvalues > nwords) && (!utils::strmatch(values[nwords],"^#")))) {
+      error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
     } else {
       int imx = 0, imy = 0, imz = 0;
       if (imageflag) {
@@ -1161,14 +1185,36 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
       if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
           coord[1] >= sublo[1] && coord[1] < subhi[1] &&
           coord[2] >= sublo[2] && coord[2] < subhi[2]) {
-        avec->data_atom(xdata,imagedata,values);
+        avec->data_atom(xdata,imagedata,values,typestr);
+        typestr = utils::utf8_subst(typestr);
         if (id_offset) tag[nlocal-1] += id_offset;
         if (mol_offset) molecule[nlocal-1] += mol_offset;
-        if (type_offset) {
-          type[nlocal-1] += type_offset;
-          if (type[nlocal-1] > ntypes)
-            error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+        switch (utils::is_type(typestr)) {
+          case 0: {    // numeric
+            int itype = utils::inumeric(FLERR, typestr, true, lmp) + type_offset;
+            if ((itype < 1) || (itype > ntypes))
+              error->one(FLERR, "Invalid atom type {} in {}: {}", itype, location,
+                         utils::trim(buf));
+            type[nlocal - 1] = itype;
+            if (labelflag) type[nlocal - 1] = ilabel[itype - 1];
+            break;
+          }
+          case 1: {    // type label
+            if (!labelmapflag)
+              error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            type[nlocal - 1] = lmap->find(typestr, Atom::ATOM);
+            if (type[nlocal - 1] == -1)
+              error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            break;
+          }
+          default:    // invalid
+            error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
+            break;
         }
+
+        if (type[nlocal-1] <= 0 || type[nlocal-1] > ntypes)
+          error->one(FLERR,"Invalid atom type {} in {}", location, typestr);
       }
     }
     buf = next + 1;
@@ -1217,41 +1263,64 @@ void Atom::data_vels(int n, char *buf, tagint id_offset)
 ------------------------------------------------------------------------- */
 
 void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
-                      int type_offset)
+                      int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Bonds section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Bonds section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty of comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Bonds line is: number(ignored), bond type, atomID 1, atomID 2
+    if (nwords > 0) {
+      if (nwords != 4) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nbondtypes))
+            error->all(FLERR, "Invalid bond type {} in {}: {}", itype, location, utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::BOND);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) || (atom1 == atom2))
-        error->one(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
-      if (itype <= 0 || itype > nbondtypes)
-        error->one(FLERR,"Invalid bond type in {}: {}", location, utils::trim(buf));
+        error->all(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
+      if ((itype <= 0) || (itype > nbondtypes))
+        error->all(FLERR,"Invalid bond type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom1)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1285,37 +1354,60 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
-                       int type_offset)
+                       int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Angles section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Angles section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Angles line is: number(ignored), angle type, atomID 1, atomID 2, atomID 3
+    if (nwords > 0) {
+      if (nwords != 5) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nangletypes))
+            error->all(FLERR, "Invalid angle type {} in {}: {}", itype, location, utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::ANGLE);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1323,7 +1415,7 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
           (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
         error->one(FLERR,"Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > nangletypes)
-        error->one(FLERR,"Invalid angle type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR,"Invalid angle type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1369,39 +1461,63 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
-                          int type_offset)
+                          int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3,atom4;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Dihedrals section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Dihedrals section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        atom4 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Dihedrals line is: number(ignored), bond type, atomID 1, atomID 2, atomID 3, atomID 4
+    if (nwords > 0) {
+      if (nwords != 6) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+      atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
         atom4 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > ndihedraltypes))
+            error->all(FLERR, "Invalid dihedral type {} in {}: {}", itype, location,
+                       utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::DIHEDRAL);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1411,7 +1527,7 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
           (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
         error->one(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > ndihedraltypes)
-        error->one(FLERR, "Invalid dihedral type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR, "Invalid dihedral type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1471,39 +1587,63 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
 ------------------------------------------------------------------------- */
 
 void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
-                          int type_offset)
+                          int type_offset, int labelflag, int *ilabel)
 {
   int m,itype;
   tagint atom1,atom2,atom3,atom4;
   char *next;
+  std::string typestr;
   int newton_bond = force->newton_bond;
   auto location = "Impropers section of data file";
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
-    if (!next) error->all(FLERR, "Missing data in Impropers section of data file");
+    if (!next) error->all(FLERR, "Missing data in {}", location);
     *next = '\0';
-    ValueTokenizer values(utils::trim_comment(buf));
-    // skip over empty or comment lines
-    if (values.has_next()) {
-      try {
-        values.next_int();
-        itype = values.next_int();
-        atom1 = values.next_tagint();
-        atom2 = values.next_tagint();
-        atom3 = values.next_tagint();
-        atom4 = values.next_tagint();
-        if (values.has_next()) throw TokenizerException("Too many tokens","");
-      } catch (TokenizerException &e) {
-        error->one(FLERR,"{} in {}: {}", e.what(), location, utils::trim(buf));
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
       }
+    }
+
+    // skip over empty or comment lines
+    // Impropers line is: number(ignored), bond type, atomID 1, atomID 2, atomID 3, atomID 4
+    if (nwords > 0) {
+      if (nwords != 6) error->all(FLERR, "Incorrect format in {}: {}", location, utils::trim(buf));
+      typestr = utils::utf8_subst(values[1]);
+      atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+      atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+      atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+      atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
       if (id_offset) {
         atom1 += id_offset;
         atom2 += id_offset;
         atom3 += id_offset;
         atom4 += id_offset;
       }
-      itype += type_offset;
+
+      switch (utils::is_type(typestr)) {
+        case 0: {    // numeric
+          itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
+          if ((itype < 1) || (itype > nimpropertypes))
+            error->all(FLERR, "Invalid improper type {} in {}: {}", itype, location,
+                       utils::trim(buf));
+          if (labelflag) itype = ilabel[itype - 1];
+          break;
+        }
+        case 1: {    // type label
+          if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          itype = lmap->find(typestr, Atom::IMPROPER);
+          if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+        }
+        default:    // invalid
+          error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
+          break;
+      }
 
       if ((atom1 <= 0) || (atom1 > map_tag_max) ||
           (atom2 <= 0) || (atom2 > map_tag_max) ||
@@ -1513,7 +1653,7 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
           (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
         error->one(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(buf));
       if (itype <= 0 || itype > nimpropertypes)
-        error->one(FLERR, "Invalid improper type in {}: {}", location, utils::trim(buf));
+        error->one(FLERR, "Invalid improper type {} in {}: {}", itype, location, utils::trim(buf));
       if ((m = map(atom2)) >= 0) {
         if (count) count[m]++;
         else {
@@ -1717,30 +1857,64 @@ void Atom::allocate_type_arrays()
    called from reading of data file
    type_offset may be used when reading multiple data files
 ------------------------------------------------------------------------- */
+// clang-format on
 
-void Atom::set_mass(const char *file, int line, const char *str, int type_offset)
+void Atom::set_mass(const char *file, int line, const char *str, int type_offset, int labelflag,
+                    int *ilabel)
 {
-  if (mass == nullptr) error->all(file,line,"Cannot set mass for atom style {}", atom_style);
+  if (mass == nullptr) error->all(file, line, "Cannot set mass for atom style {}", atom_style);
 
   int itype;
   double mass_one;
-  ValueTokenizer values(utils::trim_comment(str));
-  if (values.has_next()) {
-    try {
-      itype = values.next_int() + type_offset;
-      mass_one = values.next_double();
-      if (values.has_next()) throw TokenizerException("Too many tokens", "");
+  auto location = "Masses section of data file";
+  auto values = Tokenizer(str).as_vector();
+  int nwords = values.size();
+  for (std::size_t i = 0; i < values.size(); ++i) {
+    if (utils::strmatch(values[i], "^#")) {
+      nwords = i;
+      break;
+    }
+  }
+  if (nwords != 2) error->all(file, line, "Invalid format in {}: {}", location, str);
+  auto typestr = utils::utf8_subst(values[0]);
 
-      if (itype < 1 || itype > ntypes) throw TokenizerException("Invalid atom type", "");
-      if (mass_one <= 0.0) throw TokenizerException("Invalid mass value", "");
-    } catch (TokenizerException &e) {
-      error->all(file,line,"{} in Masses section of data file: {}", e.what(), utils::trim(str));
+  switch (utils::is_type(typestr)) {
+
+    case 0: {    // numeric
+      itype = utils::inumeric(file, line, typestr, false, lmp);
+      if ((itype < 1) || (itype > ntypes))
+        error->all(file, line, "Invalid atom type {} in {}: {}", itype, location, utils::trim(str));
+      if (labelflag) itype = ilabel[itype - 1];
+      break;
     }
 
-    mass[itype] = mass_one;
-    mass_setflag[itype] = 1;
+    case 1: {    // type label
+      if (!atom->labelmapflag)
+        error->all(file, line, "Invalid atom type in {}: {}", location, utils::trim(str));
+      itype = lmap->find(typestr, Atom::ATOM);
+      if (itype == -1)
+        error->all(file, line, "Unknown atom type {} in {}: {}", typestr, location,
+                   utils::trim(str));
+      break;
+    }
+
+    default:    // invalid
+      itype = -1000000000;
+      error->one(file, line, "Invalid {}: {}", location, utils::trim(str));
+      break;
   }
+  itype += type_offset;
+  mass_one = utils::numeric(file, line, values[1], false, lmp);
+
+  if (itype < 1 || itype > ntypes)
+    error->all(file, line, "Invalid atom type {} in {}: {}", itype, location, utils::trim(str));
+
+  if (mass_one <= 0.0)
+    error->all(file, line, "Invalid mass value {} in {}: {}", mass_one, location, utils::trim(str));
+  mass[itype] = mass_one;
+  mass_setflag[itype] = 1;
 }
+// clang-format off
 
 /* ----------------------------------------------------------------------
    set a mass and flag it as set
@@ -1765,15 +1939,20 @@ void Atom::set_mass(const char *file, int line, int itype, double value)
 
 void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
 {
-  if (mass == nullptr) error->all(file,line, "Cannot set atom mass for atom style {}", atom_style);
+  if (mass == nullptr)
+    error->all(file,line, "Cannot set per-type atom mass for atom style {}", atom_style);
 
-  int lo,hi;
-  utils::bounds(file,line,arg[0],1,ntypes,lo,hi,error);
+  char *typestr = utils::expand_type(file, line, arg[0], Atom::ATOM, lmp);
+  if (typestr) arg[0] = typestr;
+
+  int lo, hi;
+  utils::bounds(file, line, arg[0], 1, ntypes, lo, hi, error);
   if ((lo < 1) || (hi > ntypes))
-    error->all(file,line,"Invalid type {} for atom mass {}", arg[1]);
+    error->all(file, line, "Invalid atom type {} for atom mass", arg[0]);
 
-  const double value = utils::numeric(FLERR,arg[1],false,lmp);
-  if (value <= 0.0) error->all(file,line,"Invalid atom mass value {}", value);
+  const double value = utils::numeric(FLERR, arg[1], false, lmp);
+  if (value <= 0.0)
+    error->all(file, line, "Invalid atom mass value {} for type {}", value, arg[0]);
 
   for (int itype = lo; itype <= hi; itype++) {
     mass[itype] = value;
@@ -1843,7 +2022,7 @@ int Atom::shape_consistency(int itype, double &shapex, double &shapey, double &s
   double one[3] = {-1.0, -1.0, -1.0};
   double *shape;
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( style_match("ellipsoid"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(style_match("ellipsoid"));
   auto bonus = avec_ellipsoid->bonus;
 
   int flag = 0;
@@ -2011,6 +2190,18 @@ void Atom::add_molecule_atom(Molecule *onemol, int iatom, int ilocal, tagint off
   }
 }
 
+/* ----------------------------------------------------------------------
+   allocate space for type label map
+------------------------------------------------------------------------- */
+
+void Atom::add_label_map()
+{
+  if (lmp->kokkos)
+    error->all(FLERR, "Label maps are currently not supported with Kokkos");
+  labelmapflag = 1;
+  lmap = new LabelMap(lmp,ntypes,nbondtypes,nangletypes,ndihedraltypes,nimpropertypes);
+}
+
 /* ----------------------------------------------------------------------
    reorder owned atoms so those in firstgroup appear first
    called by comm->exchange() if atom_modify first group is set
diff --git a/src/atom.h b/src/atom.h
index 837711d439..70e064c0ff 100644
--- a/src/atom.h
+++ b/src/atom.h
@@ -32,6 +32,8 @@ class Atom : protected Pointers {
   enum { DOUBLE, INT, BIGINT };
   enum { GROW = 0, RESTART = 1, BORDER = 2 };
   enum { ATOMIC = 0, MOLECULAR = 1, TEMPLATE = 2 };
+  enum { ATOM = 0, BOND = 1, ANGLE = 2, DIHEDRAL = 3, IMPROPER = 4 };
+  enum { NUMERIC = 0, LABELS = 1 };
   enum { MAP_NONE = 0, MAP_ARRAY = 1, MAP_HASH = 2, MAP_YES = 3 };
 
   // atom counts
@@ -164,9 +166,9 @@ class Atom : protected Pointers {
 
   // AMOEBA package
 
-  int *nspecial15;              // # of 1-5 neighs
-  tagint **special15;           // IDs of 1-5 neighs of each atom
-  int maxspecial15;             // special15[nlocal][maxspecial15]
+  int *nspecial15;       // # of 1-5 neighs
+  tagint **special15;    // IDs of 1-5 neighs of each atom
+  int maxspecial15;      // special15[nlocal][maxspecial15]
 
   // DIELECTRIC package
 
@@ -181,6 +183,7 @@ class Atom : protected Pointers {
   // most are existence flags for per-atom vectors and arrays
   // 1 if variable is used, 0 if not
 
+  int labelmapflag, types_style;
   int sphere_flag, ellipsoid_flag, line_flag, tri_flag, body_flag;
   int peri_flag, electron_flag;
   int wavepacket_flag, sph_flag;
@@ -251,6 +254,10 @@ class Atom : protected Pointers {
   int nmolecule;
   class Molecule **molecules;
 
+  // type label maps
+
+  class LabelMap *lmap;
+
   // extra peratom info in restart file destined for fix & diag
 
   double **extra;
@@ -324,18 +331,18 @@ class Atom : protected Pointers {
 
   void deallocate_topology();
 
-  void data_atoms(int, char *, tagint, tagint, int, int, double *);
+  void data_atoms(int, char *, tagint, tagint, int, int, double *, int, int *);
   void data_vels(int, char *, tagint);
-  void data_bonds(int, char *, int *, tagint, int);
-  void data_angles(int, char *, int *, tagint, int);
-  void data_dihedrals(int, char *, int *, tagint, int);
-  void data_impropers(int, char *, int *, tagint, int);
+  void data_bonds(int, char *, int *, tagint, int, int, int *);
+  void data_angles(int, char *, int *, tagint, int, int, int *);
+  void data_dihedrals(int, char *, int *, tagint, int, int, int *);
+  void data_impropers(int, char *, int *, tagint, int, int, int *);
   void data_bonus(int, char *, AtomVec *, tagint);
   void data_bodies(int, char *, AtomVec *, tagint);
   void data_fix_compute_variable(int, int);
 
   virtual void allocate_type_arrays();
-  void set_mass(const char *, int, const char *, int);
+  void set_mass(const char *, int, const char *, int, int, int *);
   void set_mass(const char *, int, int, double);
   void set_mass(const char *, int, int, char **);
   void set_mass(double *);
@@ -346,9 +353,11 @@ class Atom : protected Pointers {
 
   void add_molecule(int, char **);
   int find_molecule(const char *);
-  std::vector<Molecule *>get_molecule_by_id(const std::string &);
+  std::vector<Molecule *> get_molecule_by_id(const std::string &);
   void add_molecule_atom(class Molecule *, int, int, tagint);
 
+  void add_label_map();
+
   void first_reorder();
   virtual void sort();
 
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index dbacf2237a..586235d088 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -19,6 +19,7 @@
 #include "error.h"
 #include "fix.h"
 #include "force.h"
+#include "label_map.h"
 #include "math_const.h"
 #include "memory.h"
 #include "modify.h"
@@ -207,7 +208,7 @@ void AtomVec::grow(int n)
   if (n == 0)
     grow_nmax();
   else
-    nmax = MAX(n,nmax);
+    nmax = MAX(n, nmax);
   atom->nmax = nmax;
   if (nmax < 0 || nmax > MAXSMALLINT) error->one(FLERR, "Per-processor system is too big");
 
@@ -1654,7 +1655,8 @@ void AtomVec::create_atom(int itype, double *coord)
    initialize other peratom quantities
 ------------------------------------------------------------------------- */
 
-void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std::string> &values)
+void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std::string> &values,
+                        std::string &extract)
 {
   int m, n, datatype, cols;
   void *pdata;
@@ -1692,6 +1694,10 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std:
     } else if (datatype == Atom::INT) {
       if (cols == 0) {
         int *vec = *((int **) pdata);
+        if (vec == atom->type) {    // custom treatment of atom types
+          extract = values[ivalue++];
+          continue;
+        }
         vec[nlocal] = utils::inumeric(FLERR, values[ivalue++], true, lmp);
       } else {
         int **array = *((int ***) pdata);
@@ -1712,9 +1718,9 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector<std:
 
   // error checks applicable to all styles
 
-  if (tag[nlocal] <= 0) error->one(FLERR, "Invalid atom ID in Atoms section of data file");
-  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
-    error->one(FLERR, "Invalid atom type in Atoms section of data file");
+  if (tag[nlocal] <= 0)
+    error->one(FLERR, "Invalid atom ID {} in line {} of Atoms section of data file", tag[nlocal],
+               nlocal + 1);
 
   // if needed, modify unpacked values or initialize other peratom values
 
@@ -1806,7 +1812,11 @@ void AtomVec::write_data(FILE *fp, int n, double **buf)
         }
       } else if (datatype == Atom::INT) {
         if (cols == 0) {
-          fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
+          if (atom->types_style == Atom::LABELS &&
+              atom->peratom[mdata_atom.index[nn]].name == "type") {
+            fmt::print(fp, " {}", atom->lmap->typelabel[ubuf(buf[i][j++]).i - 1]);
+          } else
+            fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
         } else {
           for (m = 0; m < cols; m++) fmt::print(fp, " {}", ubuf(buf[i][j++]).i);
         }
@@ -2013,8 +2023,11 @@ int AtomVec::pack_bond(tagint **buf)
 
 void AtomVec::write_bond(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2]);
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->btypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {}\n", index, typestr, buf[i][1], buf[i][2]);
     index++;
   }
 }
@@ -2075,8 +2088,11 @@ int AtomVec::pack_angle(tagint **buf)
 
 void AtomVec::write_angle(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3]);
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->atypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3]);
     index++;
   }
 }
@@ -2135,8 +2151,11 @@ int AtomVec::pack_dihedral(tagint **buf)
 
 void AtomVec::write_dihedral(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3],
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->dtypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3],
                buf[i][4]);
     index++;
   }
@@ -2196,8 +2215,11 @@ int AtomVec::pack_improper(tagint **buf)
 
 void AtomVec::write_improper(FILE *fp, int n, tagint **buf, int index)
 {
+  std::string typestr;
   for (int i = 0; i < n; i++) {
-    fmt::print(fp, "{} {} {} {} {} {}\n", index, buf[i][0], buf[i][1], buf[i][2], buf[i][3],
+    typestr = std::to_string(buf[i][0]);
+    if (atom->types_style == Atom::LABELS) typestr = atom->lmap->itypelabel[buf[i][0] - 1];
+    fmt::print(fp, "{} {} {} {} {} {}\n", index, typestr, buf[i][1], buf[i][2], buf[i][3],
                buf[i][4]);
     index++;
   }
diff --git a/src/atom_vec.h b/src/atom_vec.h
index b8f6202e78..8101eadcc0 100644
--- a/src/atom_vec.h
+++ b/src/atom_vec.h
@@ -123,7 +123,7 @@ class AtomVec : protected Pointers {
   virtual void create_atom(int, double *);
   virtual void create_atom_post(int) {}
 
-  virtual void data_atom(double *, imageint, const std::vector<std::string> &);
+  virtual void data_atom(double *, imageint, const std::vector<std::string> &, std::string &);
   virtual void data_atom_post(int) {}
   virtual void data_atom_bonus(int, const std::vector<std::string> &) {}
   virtual void data_body(int, int, int, int *, double *) {}
diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
index f2eef1d207..0726468c4f 100644
--- a/src/atom_vec_body.cpp
+++ b/src/atom_vec_body.cpp
@@ -118,7 +118,7 @@ void AtomVecBody::process_args(int narg, char **arg)
 #undef BODY_CLASS
 
   } else
-    error->all(FLERR, utils::check_packages_for_style("body", arg[0], lmp).c_str());
+    error->all(FLERR, utils::check_packages_for_style("body", arg[0], lmp));
 
   bptr->avec = this;
   icp = bptr->icp;
diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp
index a44e577de0..75e73d280d 100644
--- a/src/compute_angmom_chunk.cpp
+++ b/src/compute_angmom_chunk.cpp
@@ -185,8 +185,8 @@ void ComputeAngmomChunk::lock_enable()
 
 void ComputeAngmomChunk::lock_disable()
 {
-  cchunk =  dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
-  if(cchunk) cchunk->lockcount--;
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (cchunk) cchunk->lockcount--;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp
index 1e11cd0f50..911f6f58ac 100644
--- a/src/compute_centroid_stress_atom.cpp
+++ b/src/compute_centroid_stress_atom.cpp
@@ -36,7 +36,8 @@ using namespace LAMMPS_NS;
 enum { NOBIAS, BIAS };
 
 static const char cite_centroid_angle_improper_dihedral[] =
-    "compute centroid/stress/atom for angles, impropers and dihedrals: doi:10.1103/PhysRevE.99.051301\n\n"
+    "compute centroid/stress/atom for angles, impropers and dihedrals: "
+    "doi:10.1103/PhysRevE.99.051301\n\n"
     "@article{Surblys2019,\n"
     " title = {Application of Atomic Stress to Compute Heat Flux via Molecular\n"
     "    Dynamics for Systems With Many-Body Interactions},\n"
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index bc32ee4dc9..9c6b29a6c9 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -572,7 +572,7 @@ void ComputeChunkAtom::init()
   if ((idsflag == ONCE || lockcount) && !fixstore) {
     id_fix = utils::strdup(id + std::string("_COMPUTE_STORE"));
     fixstore = dynamic_cast<FixStorePeratom *>(
-      modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1", id_fix, group->names[igroup])));
+        modify->add_fix(fmt::format("{} {} STORE/PERATOM 1 1", id_fix, group->names[igroup])));
   }
 
   if ((idsflag != ONCE && !lockcount) && fixstore) {
diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index a68174e058..34f39413f3 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -180,7 +180,7 @@ void ComputeChunkSpreadAtom::init()
 
 void ComputeChunkSpreadAtom::init_chunk()
 {
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->get_compute_by_id(idchunk));
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
   if (!cchunk)
     error->all(FLERR,"Chunk/atom compute does not exist for compute chunk/spread/atom {}", idchunk);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp
index 8124a7dccd..7a1308366e 100644
--- a/src/compute_com_chunk.cpp
+++ b/src/compute_com_chunk.cpp
@@ -75,7 +75,7 @@ void ComputeCOMChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute com/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute com/chunk does not use chunk/atom compute");
 }
@@ -180,7 +180,7 @@ void ComputeCOMChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp
index f1afcc01fd..3517fb1781 100644
--- a/src/compute_dipole_chunk.cpp
+++ b/src/compute_dipole_chunk.cpp
@@ -94,7 +94,7 @@ void ComputeDipoleChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute dipole/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute dipole/chunk does not use chunk/atom compute");
 
@@ -232,7 +232,7 @@ void ComputeDipoleChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
index f79325274f..8dd28ca4e6 100644
--- a/src/compute_gyration_chunk.cpp
+++ b/src/compute_gyration_chunk.cpp
@@ -95,7 +95,7 @@ void ComputeGyrationChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute gyration/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute gyration/chunk does not use chunk/atom compute");
 }
@@ -286,7 +286,7 @@ void ComputeGyrationChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
index ceca61c1b7..275ef66071 100644
--- a/src/compute_inertia_chunk.cpp
+++ b/src/compute_inertia_chunk.cpp
@@ -74,7 +74,7 @@ void ComputeInertiaChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute inertia/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute inertia/chunk does not use chunk/atom compute");
 }
@@ -189,7 +189,7 @@ void ComputeInertiaChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index c2ec394db9..14f8786db5 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -85,7 +85,7 @@ void ComputeMSDChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute msd/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute msd/chunk does not use chunk/atom compute");
 
@@ -235,7 +235,7 @@ void ComputeMSDChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp
index bf00dda6a8..0378fa19ef 100644
--- a/src/compute_omega_chunk.cpp
+++ b/src/compute_omega_chunk.cpp
@@ -81,7 +81,7 @@ void ComputeOmegaChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute omega/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute omega/chunk does not use chunk/atom compute");
 }
@@ -313,7 +313,7 @@ void ComputeOmegaChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index ad14b552a4..53ac58e505 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -202,7 +202,7 @@ void ComputePressure::init()
     vptr = new double*[nvirial];
     nvirial = 0;
     if (pairhybridflag && force->pair) {
-      auto ph = dynamic_cast<PairHybrid *>( force->pair);
+      auto ph = dynamic_cast<PairHybrid *>(force->pair);
       ph->no_virial_fdotr_compute = 1;
       vptr[nvirial++] = pairhybrid->virial;
     }
diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp
index 4d55549d99..e2b0c1e422 100644
--- a/src/compute_property_atom.cpp
+++ b/src/compute_property_atom.cpp
@@ -400,10 +400,10 @@ ComputePropertyAtom::~ComputePropertyAtom()
 
 void ComputePropertyAtom::init()
 {
-  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   // NOTE: could reset custom vector/array indices here, like dump custom does
   //       in case have been deleted
diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
index 3154e01516..46914ca358 100644
--- a/src/compute_property_chunk.cpp
+++ b/src/compute_property_chunk.cpp
@@ -115,7 +115,7 @@ void ComputePropertyChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute property/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute property/chunk does not use chunk/atom compute");
 }
@@ -196,7 +196,7 @@ void ComputePropertyChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index 1749503254..11604998c8 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -229,7 +229,7 @@ void ComputeReduceChunk::init_chunk()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute reduce/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute reduce/chunk does not use chunk/atom compute");
 }
@@ -323,7 +323,7 @@ void ComputeReduceChunk::compute_one(int m, double *vchunk, int nstride)
 {
   // initialize per-chunk values in accumulation vector
 
-  for (int i = 0; i < nchunk; i += nstride) vchunk[i] = initvalue;
+  for (int i = 0; i < nvalues*nchunk; i += nstride) vchunk[i] = initvalue;
 
   // loop over my atoms
   // use peratom input and chunk ID of each atom to update vector
@@ -451,7 +451,7 @@ void ComputeReduceChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index bd17e3995d..c174c11ef9 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -164,7 +164,7 @@ void ComputeTempChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute temp/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute temp/chunk does not use chunk/atom compute");
 
@@ -774,7 +774,7 @@ void ComputeTempChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index 79c0ce5aed..01e91e0797 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -73,7 +73,7 @@ void ComputeTorqueChunk::init()
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for "
                "compute torque/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute torque/chunk does not use chunk/atom compute");
 }
@@ -185,7 +185,7 @@ void ComputeTorqueChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
index 5ac73f8d1e..66e7dbeb48 100644
--- a/src/compute_vcm_chunk.cpp
+++ b/src/compute_vcm_chunk.cpp
@@ -73,7 +73,7 @@ void ComputeVCMChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for compute vcm/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
   if (strcmp(cchunk->style,"chunk/atom") != 0)
     error->all(FLERR,"Compute vcm/chunk does not use chunk/atom compute");
 }
@@ -175,7 +175,7 @@ void ComputeVCMChunk::lock_disable()
 {
   int icompute = modify->find_compute(idchunk);
   if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
     cchunk->lockcount--;
   }
 }
diff --git a/src/create_atoms.cpp b/src/create_atoms.cpp
index 85e83d694f..9fb3916965 100644
--- a/src/create_atoms.cpp
+++ b/src/create_atoms.cpp
@@ -976,7 +976,7 @@ int CreateAtoms::add_quasirandom(const double vert[3][3], tagint molid)
   area = 0.5 * MathExtra::len3(temp);
   int nparticles = ceil(mesh_density * area);
   // estimate radius from number of particles and area
-  double rad = sqrt(area/MY_PI/nparticles);
+  double rad = sqrt(area / MY_PI / nparticles);
 
   for (int i = 0; i < nparticles; i++) {
     // Define point in unit square
diff --git a/src/create_atoms.h b/src/create_atoms.h
index dfd24ec1ba..826be1b8c4 100644
--- a/src/create_atoms.h
+++ b/src/create_atoms.h
@@ -67,8 +67,8 @@ class CreateAtoms : public Command {
   void add_single();
   void add_random();
   void add_mesh(const char *);
-  int add_bisection(const double [3][3], tagint);
-  int add_quasirandom(const double [3][3], tagint);
+  int add_bisection(const double[3][3], tagint);
+  int add_quasirandom(const double[3][3], tagint);
   void add_lattice();
   void loop_lattice(int);
   void add_molecule(double *);
diff --git a/src/create_box.cpp b/src/create_box.cpp
index b05bfe0825..679c1f31bd 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -108,50 +108,57 @@ void CreateBox::command(int narg, char **arg)
   while (iarg < narg) {
     if (strcmp(arg[iarg], "bond/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box bond/type", error);
-      if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
+      if (!atom->avec->bonds_allow)
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
       atom->nbondtypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "angle/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box angle/types", error);
-      if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
+      if (!atom->avec->angles_allow)
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
       atom->nangletypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "dihedral/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box dihedral/types", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR, "No dihedrals allowed with this atom style");
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
       atom->ndihedraltypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "improper/types") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box improper/types", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR, "No impropers allowed with this atom style");
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
       atom->nimpropertypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/bond/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/bond/per/atom", error);
-      if (!atom->avec->bonds_allow) error->all(FLERR, "No bonds allowed with this atom style");
+      if (!atom->avec->bonds_allow)
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
       atom->bond_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/angle/per/atom") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/angle/per/atom", error);
-      if (!atom->avec->angles_allow) error->all(FLERR, "No angles allowed with this atom style");
+      if (!atom->avec->angles_allow)
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
       atom->angle_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/dihedral/per/atom") == 0) {
-      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/dihedral/per/atom", error);
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "create_box extra/dihedral/per/atom", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR, "No dihedrals allowed with this atom style");
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
       atom->dihedral_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/improper/per/atom") == 0) {
-      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/improper/per/atom", error);
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "create_box extra/improper/per/atom", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR, "No impropers allowed with this atom style");
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
       atom->improper_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg], "extra/special/per/atom") == 0) {
-      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "create_box extra/special/per/atom", error);
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "create_box extra/special/per/atom", error);
       force->special_extra = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       atom->maxspecial += force->special_extra;
       iarg += 2;
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 9c50839c4a..f9a4197b71 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -358,7 +358,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
 
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
-    if (!(mask[i] & (group1bit|group2bit))) continue;
+    if (!(mask[i] & (group1bit | group2bit))) continue;
     xtmp = x[i][0];
     ytmp = x[i][1];
     ztmp = x[i][2];
@@ -370,7 +370,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg)
       factor_lj = special_lj[sbmask(j)];
       factor_coul = special_coul[sbmask(j)];
       j &= NEIGHMASK;
-      if (!(mask[j] & (group1bit|group2bit))) continue;
+      if (!(mask[j] & (group1bit | group2bit))) continue;
 
       // if both weighting factors are 0, skip this pair
       // could be 0 and still be in neigh list for long-range Coulombics
diff --git a/src/displace_atoms.cpp b/src/displace_atoms.cpp
index 75298604c9..5dc862a023 100644
--- a/src/displace_atoms.cpp
+++ b/src/displace_atoms.cpp
@@ -263,10 +263,10 @@ void DisplaceAtoms::command(int narg, char **arg)
 
     // AtomVec pointers to retrieve per-atom storage of extra quantities
 
-    auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-    auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-    auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-    auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+    auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+    auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+    auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+    auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
     double **x = atom->x;
     int *ellipsoid = atom->ellipsoid;
diff --git a/src/domain.cpp b/src/domain.cpp
index 48631a0899..8df73852c2 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -125,7 +125,7 @@ Domain::~Domain()
 {
   if (copymode) return;
 
-  for (auto reg : regions) delete reg;
+  for (auto &reg : regions) delete reg;
   regions.clear();
   delete lattice;
   delete region_map;
@@ -182,7 +182,7 @@ void Domain::init()
   for (const auto &fix : fixes)
     if (utils::strmatch(fix->style,"^deform")) {
       deform_flag = 1;
-      if ((dynamic_cast<FixDeform *>( fix))->remapflag == Domain::V_REMAP) {
+      if ((dynamic_cast<FixDeform *>(fix))->remapflag == Domain::V_REMAP) {
         deform_vremap = 1;
         deform_groupbit = fix->groupbit;
       }
@@ -190,7 +190,7 @@ void Domain::init()
 
   // region inits
 
-  for (auto reg : regions) reg->init();
+  for (auto &reg : regions) reg->init();
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/dump.cpp b/src/dump.cpp
index c4b4cc02e9..e8134adc0f 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -373,12 +373,12 @@ void Dump::write()
   // use nmax to insure filewriter proc can receive info from others
   // limit nmax*size_one to int since used as arg in MPI calls
 
-  if (nmax > maxbuf) {
+  if (nmax*size_one > maxbuf) {
     if ((bigint) nmax * size_one > MAXSMALLINT)
       error->all(FLERR,"Too much per-proc info for dump");
-    maxbuf = nmax;
+    maxbuf = nmax * size_one;
     memory->destroy(buf);
-    memory->create(buf,maxbuf*size_one,"dump:buf");
+    memory->create(buf,maxbuf,"dump:buf");
   }
 
   // insure ids buffer is sized for sorting
@@ -467,7 +467,7 @@ void Dump::write()
     if (filewriter) {
       for (int iproc = 0; iproc < nclusterprocs; iproc++) {
         if (iproc) {
-          MPI_Irecv(buf,maxbuf*size_one,MPI_DOUBLE,me+iproc,0,world,&request);
+          MPI_Irecv(buf,maxbuf,MPI_DOUBLE,me+iproc,0,world,&request);
           MPI_Send(&tmp,0,MPI_INT,me+iproc,0,world);
           MPI_Wait(&request,&status);
           MPI_Get_count(&status,MPI_DOUBLE,&nlines);
@@ -749,10 +749,10 @@ void Dump::sort()
   int nmax;
   MPI_Allreduce(&nme,&nmax,1,MPI_INT,MPI_MAX,world);
 
-  if (nmax > maxbuf) {
-    maxbuf = nmax;
+  if (nmax*size_one > maxbuf) {
+    maxbuf = nmax * size_one;
     memory->destroy(buf);
-    memory->create(buf,maxbuf*size_one,"dump:buf");
+    memory->create(buf,maxbuf,"dump:buf");
   }
 
   // copy data from bufsort to buf using index
@@ -933,12 +933,12 @@ void Dump::balance()
 
   int nmax;
   MPI_Allreduce(&nme_balance,&nmax,1,MPI_INT,MPI_MAX,world);
-  if (nmax > maxbuf) maxbuf = nmax;
+  if (nmax*size_one > maxbuf) maxbuf = nmax*size_one;
 
   // allocate a second buffer for balanced data
 
-  double* buf_balance;
-  memory->create(buf_balance,maxbuf*size_one,"dump:buf_balance");
+  double *buf_balance;
+  memory->create(buf_balance,maxbuf,"dump:buf_balance");
 
   // compute from which procs I am receiving atoms
   // post recvs first
@@ -1044,6 +1044,12 @@ void Dump::modify_params(int narg, char **arg)
       append_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"balance") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify balance", error);
+      if (nprocs > 1)
+        balance_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
+
     } else if (strcmp(arg[iarg],"buffer") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify buffer", error);
       buffer_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
@@ -1051,6 +1057,32 @@ void Dump::modify_params(int narg, char **arg)
         error->all(FLERR,"Dump_modify buffer yes not allowed for this style");
       iarg += 2;
 
+    } else if (strcmp(arg[iarg],"colname") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
+      if (strcmp(arg[iarg+1],"default") == 0) {
+        for (auto &item : keyword_user) item.clear();
+        iarg += 2;
+      } else {
+        if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
+        int icol = -1;
+        if (utils::is_integer(arg[iarg + 1])) {
+          icol = utils::inumeric(FLERR,arg[iarg + 1],false,lmp);
+          if (icol < 0) icol = keyword_user.size() + icol + 1;
+          icol--;
+        } else {
+          try {
+            icol = key2col.at(arg[iarg + 1]);
+          } catch (std::out_of_range &) {
+            icol = -1;
+          }
+        }
+        if ((icol < 0) || (icol >= (int)keyword_user.size()))
+          error->all(FLERR, "Incorrect dump_modify arguments: {} {} {}",
+                     arg[iarg], arg[iarg+1], arg[iarg+2]);
+        keyword_user[icol] = arg[iarg+2];
+        iarg += 3;
+      }
+
     } else if (strcmp(arg[iarg],"delay") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify delay", error);
       delaystep = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
@@ -1067,10 +1099,12 @@ void Dump::modify_params(int narg, char **arg)
       if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
         delete[] output->var_dump[idump];
         output->var_dump[idump] = utils::strdup(&arg[iarg+1][2]);
+        output->last_dump[idump] = -1;
         n = 0;
       } else {
         n = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
         if (n <= 0) error->all(FLERR, "Invalid dump_modify every argument: {}", n);
+        output->next_dump[idump] = (update->ntimestep/n)*n+n;
       }
       output->mode_dump[idump] = 0;
       output->every_dump[idump] = n;
@@ -1131,31 +1165,6 @@ void Dump::modify_params(int narg, char **arg)
       flush_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
 
-    } else if (strcmp(arg[iarg],"colname") == 0) {
-      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
-      if (strcmp(arg[iarg+1],"default") == 0) {
-        for (auto item : keyword_user) item.clear();
-        iarg += 2;
-      } else {
-        if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error);
-        int icol = -1;
-        if (utils::is_integer(arg[iarg + 1])) {
-          icol = utils::inumeric(FLERR,arg[iarg + 1],false,lmp);
-          if (icol < 0) icol = keyword_user.size() + icol + 1;
-          icol--;
-        } else {
-          try {
-            icol = key2col.at(arg[iarg + 1]);
-          } catch (std::out_of_range &) {
-            icol = -1;
-          }
-        }
-        if ((icol < 0) || (icol >= (int)keyword_user.size()))
-          error->all(FLERR, "Incorrect dump_modify arguments: {} {} {}",
-                     arg[iarg], arg[iarg+1], arg[iarg+2]);
-        keyword_user[icol] = arg[iarg+2];
-        iarg += 3;
-      }
     } else if (strcmp(arg[iarg],"format") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify format", error);
 
@@ -1212,6 +1221,7 @@ void Dump::modify_params(int narg, char **arg)
         fileidx = 0;
       }
       iarg += 2;
+
     } else if (strcmp(arg[iarg],"nfile") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify nfile", error);
       if (!multiproc)
@@ -1274,12 +1284,6 @@ void Dump::modify_params(int narg, char **arg)
       }
       iarg += 2;
 
-    } else if (strcmp(arg[iarg],"balance") == 0) {
-      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify blance", error);
-      if (nprocs > 1)
-        balance_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
-      iarg += 2;
-
     } else if (strcmp(arg[iarg],"time") == 0) {
       if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "dump_modify time", error);
       time_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
@@ -1326,7 +1330,7 @@ void Dump::pbc_allocate()
 
 double Dump::memory_usage()
 {
-  double bytes = memory->usage(buf,size_one*maxbuf);
+  double bytes = memory->usage(buf,maxbuf);
   bytes += memory->usage(sbuf,maxsbuf);
   if (sort_flag) {
     if (sortcol == 0) bytes += memory->usage(ids,maxids);
diff --git a/src/dump.h b/src/dump.h
index 90866a3567..7d17288710 100644
--- a/src/dump.h
+++ b/src/dump.h
@@ -45,9 +45,15 @@ class Dump : protected Pointers {
   void init();
   virtual void write();
 
-  virtual int pack_forward_comm(int, int *, double *, int, int *) { return 0; }
+  virtual int pack_forward_comm(int, int *, double *, int, int *)
+  {
+    return 0;
+  }
   virtual void unpack_forward_comm(int, int, double *) {}
-  virtual int pack_reverse_comm(int, int, double *) { return 0; }
+  virtual int pack_reverse_comm(int, int, double *)
+  {
+    return 0;
+  }
   virtual void unpack_reverse_comm(int, int *, double *) {}
 
   void modify_params(int, char **);
@@ -147,11 +153,17 @@ class Dump : protected Pointers {
 
   virtual void init_style() = 0;
   virtual void openfile();
-  virtual int modify_param(int, char **) { return 0; }
+  virtual int modify_param(int, char **)
+  {
+    return 0;
+  }
   virtual void write_header(bigint) = 0;
   virtual int count();
   virtual void pack(tagint *) = 0;
-  virtual int convert_string(int, double *) { return 0; }
+  virtual int convert_string(int, double *)
+  {
+    return 0;
+  }
   virtual void write_data(int, double *) = 0;
   virtual void write_footer() {}
 
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index f52ba94f33..8daf2d1d0a 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -80,7 +80,7 @@ void DumpAtom::init_style()
 
   int icol = 0;
   columns.clear();
-  for (auto item : utils::split_words(default_columns)) {
+  for (const auto &item : utils::split_words(default_columns)) {
     if (columns.size()) columns += " ";
     if (keyword_user[icol].size()) columns += keyword_user[icol];
     else columns += item;
@@ -131,10 +131,12 @@ int DumpAtom::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"scale") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     scale_flag = utils::logical(FLERR,arg[1],false,lmp);
+    for (auto &item : keyword_user) item.clear();
     return 2;
   } else if (strcmp(arg[0],"image") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     image_flag = utils::logical(FLERR,arg[1],false,lmp);
+    for (auto &item : keyword_user) item.clear();
     return 2;
   }
   return 0;
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 0e8d828430..0fb6935346 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -241,7 +241,7 @@ void DumpCustom::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size()) combined += keyword_user[icol];
     else combined += item;
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index 7a7f89801a..3f4e5c7457 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -332,17 +332,17 @@ DumpImage::DumpImage(LAMMPS *lmp, int narg, char **arg) :
   // error checks and setup for lineflag, triflag, bodyflag, fixflag
 
   if (lineflag) {
-    avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
+    avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
     if (!avec_line)
       error->all(FLERR,"Dump image line requires atom style line");
   }
   if (triflag) {
-    avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
+    avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
     if (!avec_tri)
       error->all(FLERR,"Dump image tri requires atom style tri");
   }
   if (bodyflag) {
-    avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+    avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
     if (!avec_body)
       error->all(FLERR,"Dump image body yes requires atom style body");
   }
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index bf26890b05..b7a390a749 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -161,7 +161,7 @@ void DumpLocal::init_style()
   delete[] columns;
   std::string combined;
   int icol = 0;
-  for (auto item : utils::split_words(columns_default)) {
+  for (const auto &item : utils::split_words(columns_default)) {
     if (combined.size()) combined += " ";
     if (keyword_user[icol].size()) combined += keyword_user[icol];
     else combined += item;
diff --git a/src/dump_local.h b/src/dump_local.h
index ae49d6c479..da06092522 100644
--- a/src/dump_local.h
+++ b/src/dump_local.h
@@ -37,7 +37,7 @@ class DumpLocal : public Dump {
   int *vtype;        // type of each vector (INT, DOUBLE)
   char **vformat;    // format string for each vector element
 
-  char *columns;     // column labels
+  char *columns;    // column labels
   char *columns_default;
 
   int nfield;    // # of keywords listed by user
diff --git a/src/finish.cpp b/src/finish.cpp
index 5300bf8ef7..b35fed0dde 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -346,7 +346,7 @@ void Finish::end(int flag)
   }
 
 #ifdef LMP_OPENMP
-  FixOMP *fixomp = dynamic_cast<FixOMP *>( modify->get_fix_by_id("package_omp"));
+  FixOMP *fixomp = dynamic_cast<FixOMP *>(modify->get_fix_by_id("package_omp"));
 
   // print thread breakdown only with full timer detail
 
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index 3fa6f4b8df..75817ec083 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -380,7 +380,7 @@ void FixAdapt::init()
       // if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style
 
       if (utils::strmatch(force->pair_style,"^hybrid")) {
-        auto pair = dynamic_cast<PairHybrid *>( force->pair);
+        auto pair = dynamic_cast<PairHybrid *>(force->pair);
         for (i = ad->ilo; i <= ad->ihi; i++)
           for (j = MAX(ad->jlo,i); j <= ad->jhi; j++)
             if (!pair->check_ijtype(i,j,pstyle))
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index ce549335a2..3be3824565 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -259,45 +259,36 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
 
   for (int i = 0; i < nvalues; i++) {
     if (which[i] == ArgInfo::COMPUTE) {
-      int icompute = modify->find_compute(ids[i]);
-      if (icompute < 0)
-        error->all(FLERR,"Compute ID for fix ave/chunk does not exist");
-      if (modify->compute[icompute]->peratom_flag == 0)
-        error->all(FLERR,"Fix ave/chunk compute does not "
-                   "calculate per-atom values");
-      if (argindex[i] == 0 &&
-          modify->compute[icompute]->size_peratom_cols != 0)
-        error->all(FLERR,"Fix ave/chunk compute does not "
-                   "calculate a per-atom vector");
-      if (argindex[i] && modify->compute[icompute]->size_peratom_cols == 0)
-        error->all(FLERR,"Fix ave/chunk compute does not "
-                   "calculate a per-atom array");
-      if (argindex[i] &&
-          argindex[i] > modify->compute[icompute]->size_peratom_cols)
-        error->all(FLERR,
-                   "Fix ave/chunk compute vector is accessed out-of-range");
+      auto icompute = modify->get_compute_by_id(ids[i]);
+      if (!icompute)
+        error->all(FLERR,"Compute ID {} for fix ave/chunk does not exist",ids[i]);
+      if (icompute->peratom_flag == 0)
+        error->all(FLERR,"Fix ave/chunk compute {} does not calculate per-atom values",ids[i]);
+      if (argindex[i] == 0 && (icompute->size_peratom_cols != 0))
+        error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom vector",ids[i]);
+      if (argindex[i] && (icompute->size_peratom_cols == 0))
+        error->all(FLERR,"Fix ave/chunk compute {} does not calculate a per-atom array",ids[i]);
+      if (argindex[i] && (argindex[i] > icompute->size_peratom_cols))
+        error->all(FLERR,"Fix ave/chunk compute {} vector is accessed out-of-range",ids[i]);
 
     } else if (which[i] == ArgInfo::FIX) {
-      int ifix = modify->find_fix(ids[i]);
-      if (ifix < 0)
-        error->all(FLERR,"Fix ID for fix ave/chunk does not exist");
-      if (modify->fix[ifix]->peratom_flag == 0)
-        error->all(FLERR,
-                   "Fix ave/chunk fix does not calculate per-atom values");
-      if (argindex[i] == 0 && modify->fix[ifix]->size_peratom_cols != 0)
-        error->all(FLERR,
-                   "Fix ave/chunk fix does not calculate a per-atom vector");
-      if (argindex[i] && modify->fix[ifix]->size_peratom_cols == 0)
-        error->all(FLERR,
-                   "Fix ave/chunk fix does not calculate a per-atom array");
-      if (argindex[i] && argindex[i] > modify->fix[ifix]->size_peratom_cols)
-        error->all(FLERR,"Fix ave/chunk fix vector is accessed out-of-range");
+      auto ifix = modify->get_fix_by_id(ids[i]);
+      if (!ifix)
+        error->all(FLERR, "Fix ID {} for fix ave/chunk does not exist",ids[i]);
+      if (ifix->peratom_flag == 0)
+        error->all(FLERR, "Fix ave/chunk fix {} does not calculate per-atom values",ids[i]);
+      if (argindex[i] == 0 && (ifix->size_peratom_cols != 0))
+        error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom vector",ids[i]);
+      if (argindex[i] && (ifix->size_peratom_cols == 0))
+        error->all(FLERR, "Fix ave/chunk fix {} does not calculate a per-atom array",ids[i]);
+      if (argindex[i] && argindex[i] > ifix->size_peratom_cols)
+        error->all(FLERR,"Fix ave/chunk fix {} vector is accessed out-of-range",ids[i]);
     } else if (which[i] == ArgInfo::VARIABLE) {
       int ivariable = input->variable->find(ids[i]);
       if (ivariable < 0)
-        error->all(FLERR,"Variable name for fix ave/chunk does not exist");
+        error->all(FLERR,"Variable name {} for fix ave/chunk does not exist",ids[i]);
       if (input->variable->atomstyle(ivariable) == 0)
-        error->all(FLERR,"Fix ave/chunk variable is not atom-style variable");
+        error->all(FLERR,"Fix ave/chunk variable {} is not atom-style variable",ids[i]);
     }
   }
 
@@ -305,14 +296,12 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
   // only if nrepeat > 1 or ave = RUNNING/WINDOW,
   //   so that locking spans multiple timesteps
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
-  if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute");
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (!cchunk)
+    error->all(FLERR,"Chunk/atom compute {} does not exist or is "
+               "incorrect style for fix ave/chunk",idchunk);
 
-  if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) cchunk->lockcount++;
+  if ((nrepeat > 1) || (ave == RUNNING) || (ave == WINDOW)) cchunk->lockcount++;
   lockforever = 0;
 
   // print file comment lines
@@ -429,9 +418,8 @@ FixAveChunk::~FixAveChunk()
   // decrement lock counter in compute chunk/atom, it if still exists
 
   if (nrepeat > 1 || ave == RUNNING || ave == WINDOW) {
-    int icompute = modify->find_compute(idchunk);
-    if (icompute >= 0) {
-      cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+    cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+    if (cchunk) {
       if (ave == RUNNING || ave == WINDOW) cchunk->unlock(this);
       cchunk->lockcount--;
     }
@@ -477,7 +465,7 @@ void FixAveChunk::init()
   int icompute = modify->find_compute(idchunk);
   if (icompute < 0)
     error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->compute[icompute]);
 
   if (biasflag) {
     int i = modify->find_compute(id_bias);
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index 010170e149..1a437783e7 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -678,7 +678,7 @@ void FixAveTime::invoke_scalar(bigint ntimestep)
       if (!yaml_header || overwrite) {
         yaml_header = true;
         fputs("keywords: ['Step', ", fp);
-        for (auto k : keyword) fmt::print(fp, "'{}', ", k);
+        for (const auto &k : keyword) fmt::print(fp, "'{}', ", k);
         fputs("]\ndata:\n", fp);
       }
       fmt::print(fp, "  - [{}, ", ntimestep);
@@ -900,7 +900,7 @@ void FixAveTime::invoke_vector(bigint ntimestep)
       if (!yaml_header || overwrite) {
         yaml_header = true;
         fputs("keywords: [", fp);
-        for (auto k : keyword) fmt::print(fp, "'{}', ", k);
+        for (const auto &k : keyword) fmt::print(fp, "'{}', ", k);
         fputs("]\ndata:\n", fp);
       }
       fmt::print(fp, "  {}:\n", ntimestep);
diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp
index 7988657339..756a62bb51 100644
--- a/src/fix_box_relax.cpp
+++ b/src/fix_box_relax.cpp
@@ -46,7 +46,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   id_temp(nullptr), id_press(nullptr), tflag(0), pflag(0)
 {
-  if (narg < 5) error->all(FLERR,"Illegal fix box/relax command");
+  if (narg < 5) utils::missing_cmd_args(FLERR, "fix box/relax", error);
 
   scalar_flag = 1;
   extscalar = 1;
@@ -89,7 +89,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
 
   while (iarg < narg) {
     if (strcmp(arg[iarg],"iso") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax iso", error);
       pcouple = XYZ;
       p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[0] = p_flag[1] = p_flag[2] = 1;
@@ -99,7 +99,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"aniso") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax aniso", error);
       pcouple = NONE;
       p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[0] = p_flag[1] = p_flag[2] = 1;
@@ -109,7 +109,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       }
       iarg += 2;
     } else if (strcmp(arg[iarg],"tri") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax tri", error);
       pcouple = NONE;
       scalexy = scalexz = scaleyz = 0;
       p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
@@ -123,46 +123,43 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"x") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax x", error);
       p_target[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[0] = 1;
       deviatoric_flag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"y") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax y", error);
       p_target[1] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[1] = 1;
       deviatoric_flag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"z") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax z", error);
       p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[2] = 1;
       deviatoric_flag = 1;
       iarg += 2;
-      if (dimension == 2)
-        error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
+      if (dimension == 2) error->all(FLERR,"Fix box/relax z not allowed for a 2d simulation");
 
     } else if (strcmp(arg[iarg],"yz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax yz", error);
       p_target[3] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[3] = 1;
       deviatoric_flag = 1;
       scaleyz = 0;
       iarg += 2;
-      if (dimension == 2)
-        error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
+      if (dimension == 2) error->all(FLERR,"Fix box/relax yz not allowed for a 2d simulation");
     } else if (strcmp(arg[iarg],"xz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax xz", error);
       p_target[4] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[4] = 1;
       deviatoric_flag = 1;
       scalexz = 0;
       iarg += 2;
-      if (dimension == 2)
-        error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
+      if (dimension == 2) error->all(FLERR,"Fix box/relax xz not allowed for a 2d simulation");
     } else if (strcmp(arg[iarg],"xy") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax xy", error);
       p_target[5] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       p_flag[5] = 1;
       deviatoric_flag = 1;
@@ -170,49 +167,50 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"couple") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax couple", error);
       if (strcmp(arg[iarg+1],"xyz") == 0) pcouple = XYZ;
       else if (strcmp(arg[iarg+1],"xy") == 0) pcouple = XY;
       else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ;
       else if (strcmp(arg[iarg+1],"xz") == 0) pcouple = XZ;
       else if (strcmp(arg[iarg+1],"none") == 0) pcouple = NONE;
-      else error->all(FLERR,"Illegal fix box/relax command");
+      else error->all(FLERR,"Illegal fix box/relax couple command: {} unknown", arg[iarg+1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"dilate") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax dilate", error);
       if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
       else if (strcmp(arg[iarg+1],"partial") == 0) allremap = 0;
-      else error->all(FLERR,"Illegal fix box/relax command");
+      else error->all(FLERR,"Illegal fix box/relax dilate command: {} unkown", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"vmax") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax vmax", error);
       vmax = utils::numeric(FLERR,arg[iarg+1],false,lmp);
+      if (vmax <= 0.0) error->all(FLERR,"Fix box/relax vmax value {} must be > 0", vmax);
       iarg += 2;
     } else if (strcmp(arg[iarg],"nreset") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax nreset", error);
       nreset_h0 = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nreset_h0 < 0) error->all(FLERR,"Illegal fix box/relax command");
+      if (nreset_h0 < 0) error->all(FLERR,"Fix box/relax nreset value {} must be >= 0", nreset_h0);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scalexy") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scalexy", error);
       scalexy = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scalexz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scalexz", error);
       scalexz = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"scaleyz") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scaleyz", error);
       scaleyz = utils::logical(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"fixedpoint") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal fix box/relax command");
+      if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix box/relax fixedpoint", error);
       fixedpoint[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       fixedpoint[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       fixedpoint[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       iarg += 4;
-    } else error->all(FLERR,"Illegal fix box/relax command");
+    } else error->all(FLERR,"Unknown fix box/relax keyword {}", arg[iarg]);
   }
 
   if (p_flag[0]) box_change |= BOX_CHANGE_X;
@@ -245,61 +243,55 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   // require periodicity in tensile dimension
 
   if (p_flag[0] && domain->xperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with non-periodic x dimension");
   if (p_flag[1] && domain->yperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with non-periodic y dimension");
   if (p_flag[2] && domain->zperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with non-periodic z dimension");
 
   // require periodicity in 2nd dim of off-diagonal tilt component
 
   if (p_flag[3] && domain->zperiodic == 0)
-    error->all(FLERR,
-               "Cannot use fix box/relax on a 2nd non-periodic dimension");
+    error->all(FLERR, "Cannot use fix box/relax yz with non-periodic z dimension");
   if (p_flag[4] && domain->zperiodic == 0)
-    error->all(FLERR,
-               "Cannot use fix box/relax on a 2nd non-periodic dimension");
+    error->all(FLERR, "Cannot use fix box/relax xz with non-periodic z dimension");
   if (p_flag[5] && domain->yperiodic == 0)
-    error->all(FLERR,
-               "Cannot use fix box/relax on a 2nd non-periodic dimension");
+    error->all(FLERR, "Cannot use fix box/relax xz with non-periodic y dimension");
 
   if (scaleyz == 1 && domain->zperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax "
-               "with tilt factor scaling on a 2nd non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with yz tilt factor scaling "
+               "with non-periodic z dimension");
   if (scalexz == 1 && domain->zperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax "
-               "with tilt factor scaling on a 2nd non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with xz tilt factor scaling "
+               "with non-periodic z dimension");
   if (scalexy == 1 && domain->yperiodic == 0)
-    error->all(FLERR,"Cannot use fix box/relax "
-               "with tilt factor scaling on a 2nd non-periodic dimension");
+    error->all(FLERR,"Cannot use fix box/relax with xy tilt factor scaling "
+               "with non-periodic y dimension");
 
   if (p_flag[3] && scaleyz == 1)
-    error->all(FLERR,"Cannot use fix box/relax with "
-               "both relaxation and scaling on a tilt factor");
+    error->all(FLERR,"Cannot use fix box/relax with both yz relaxation "
+               "and scaling on yz tilt factor");
   if (p_flag[4] && scalexz == 1)
-    error->all(FLERR,"Cannot use fix box/relax with "
-               "both relaxation and scaling on a tilt factor");
+    error->all(FLERR,"Cannot use fix box/relax with both xy relaxation "
+               "and scaling on xz tilt factor");
   if (p_flag[5] && scalexy == 1)
-    error->all(FLERR,"Cannot use fix box/relax with "
-               "both relaxation and scaling on a tilt factor");
+    error->all(FLERR,"Cannot use fix box/relax with both xy relaxation "
+               "and scaling on xy tilt factor");
 
   if (!domain->triclinic && (p_flag[3] || p_flag[4] || p_flag[5]))
-    error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in "
-               "fix box/relax with non-triclinic box");
+    error->all(FLERR,"Cannot specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box");
 
   if (pcouple == XYZ && dimension == 3 &&
       (p_target[0] != p_target[1] || p_target[0] != p_target[2]))
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for x, y, and z must be the same with couple xyz");
   if (pcouple == XYZ && dimension == 2 && p_target[0] != p_target[1])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for x and y must be the same with couple xyz");
   if (pcouple == XY && p_target[0] != p_target[1])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for x and y must be the same with couple xy");
   if (pcouple == YZ && p_target[1] != p_target[2])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
+    error->all(FLERR,"Fix box/relax pressure for y and z must be the same with couple yz");
   if (pcouple == XZ && p_target[0] != p_target[2])
-    error->all(FLERR,"Invalid fix box/relax pressure settings");
-
-  if (vmax <= 0.0) error->all(FLERR,"Illegal fix box/relax command");
+    error->all(FLERR,"Fix box/relax pressure for x and z must be the same with couple xz");
 
   // pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof
   // else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof
@@ -315,7 +307,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   //   and thus its KE/temperature contribution should use group all
 
   id_temp = utils::strdup(std::string(id) + "_temp");
-  modify->add_compute(fmt::format("{} all temp",id_temp));
+  temperature = modify->add_compute(fmt::format("{} all temp",id_temp));
   tflag = 1;
 
   // create a new compute pressure style (virial only)
@@ -323,7 +315,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   // pass id_temp as 4th arg to pressure constructor
 
   id_press = utils::strdup(std::string(id) + "_press");
-  modify->add_compute(fmt::format("{} all pressure {} virial",id_press, id_temp));
+  pressure = modify->add_compute(fmt::format("{} all pressure {} virial", id_press, id_temp));
   pflag = 1;
 
   dimension = domain->dimension;
@@ -337,14 +329,14 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
 
 FixBoxRelax::~FixBoxRelax()
 {
-  delete [] rfix;
+  delete[] rfix;
 
   // delete temperature and pressure if fix created them
 
   if (tflag) modify->delete_compute(id_temp);
   if (pflag) modify->delete_compute(id_press);
-  delete [] id_temp;
-  delete [] id_press;
+  delete[] id_temp;
+  delete[] id_press;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -362,15 +354,13 @@ void FixBoxRelax::init()
 {
   // set temperature and pressure ptrs
 
-  int icompute = modify->find_compute(id_temp);
-  if (icompute < 0)
-    error->all(FLERR,"Temperature ID for fix box/relax does not exist");
-  temperature = modify->compute[icompute];
+  temperature = modify->get_compute_by_id(id_temp);
+  if (!temperature)
+    error->all(FLERR,"Temperature compute ID {} for fix box/relax does not exist", id_temp);
 
-  icompute = modify->find_compute(id_press);
-  if (icompute < 0)
-    error->all(FLERR,"Pressure ID for fix box/relax does not exist");
-  pressure = modify->compute[icompute];
+  pressure = modify->get_compute_by_id(id_press);
+  if (!pressure)
+    error->all(FLERR,"Pressure compute ID {} for fix box/relax does not exist", id_press);
 
   pv2e = 1.0 / force->nktv2p;
 
@@ -380,7 +370,7 @@ void FixBoxRelax::init()
   // detect if any rigid fixes exist so rigid bodies move when box is remapped
   // rfix[] = indices to each fix rigid
 
-  delete [] rfix;
+  delete[] rfix;
   nrigid = 0;
   rfix = nullptr;
 
@@ -742,49 +732,49 @@ void FixBoxRelax::couple()
 int FixBoxRelax::modify_param(int narg, char **arg)
 {
   if (strcmp(arg[0],"temp") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
     if (tflag) {
       modify->delete_compute(id_temp);
       tflag = 0;
     }
-    delete [] id_temp;
+    delete[] id_temp;
     id_temp = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0)
-      error->all(FLERR,"Could not find fix_modify temperature ID");
-    temperature = modify->compute[icompute];
+    temperature = modify->get_compute_by_id(id_temp);
+    if (!temperature)
+      error->all(FLERR,"Could not find fix_modify {} temperature compute ID {}", id, id_temp);
 
     if (temperature->tempflag == 0)
-      error->all(FLERR,
-                 "Fix_modify temperature ID does not compute temperature");
+      error->all(FLERR, "Fix_modify {} temperature compute {} does not compute temperature",
+                 id, id_temp);
     if (temperature->igroup != 0 && comm->me == 0)
-      error->warning(FLERR,"Temperature for fix modify is not for group all");
+      error->warning(FLERR,"Temperature compute {} for fix modify {} is not for group all",
+                     id, id_temp);
 
     // reset id_temp of pressure to new temperature ID
 
-    icompute = modify->find_compute(id_press);
-    if (icompute < 0)
-      error->all(FLERR,"Pressure ID for fix modify does not exist");
-    modify->compute[icompute]->reset_extra_compute_fix(id_temp);
+    pressure = modify->get_compute_by_id(id_press);
+    if (!pressure)
+      error->all(FLERR,"Pressure compute ID {} for fix modify {} does not exist", id_press, id);
+    pressure->reset_extra_compute_fix(id_temp);
 
     return 2;
 
   } else if (strcmp(arg[0],"press") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
+    if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
     if (pflag) {
       modify->delete_compute(id_press);
       pflag = 0;
     }
-    delete [] id_press;
+    delete[] id_press;
     id_press = utils::strdup(arg[1]);
 
-    int icompute = modify->find_compute(arg[1]);
-    if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
-    pressure = modify->compute[icompute];
+    pressure = modify->get_compute_by_id(id_press);
+    if (!pressure)
+      error->all(FLERR,"Could not find fix_modify {} compute pressure ID {}", id, id_press);
 
     if (pressure->pressflag == 0)
-      error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
+      error->all(FLERR,"Fix_modify {} pressure compute {} does not compute pressure", id, id_press);
     return 2;
   }
   return 0;
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index de24d9d652..bc6e61a69e 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -882,7 +882,7 @@ void FixDeform::end_of_step()
       if (mask[i] & groupbit)
         domain->x2lamda(x[i],x[i]);
 
-    for (auto ifix : rfix)
+    for (auto &ifix : rfix)
       ifix->deform(0);
   }
 
@@ -921,7 +921,7 @@ void FixDeform::end_of_step()
       if (mask[i] & groupbit)
         domain->lamda2x(x[i],x[i]);
 
-    for (auto ifix : rfix)
+    for (auto &ifix : rfix)
       ifix->deform(1);
   }
 
diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp
index cc3b79c45d..fc8240ae44 100644
--- a/src/fix_enforce2d.cpp
+++ b/src/fix_enforce2d.cpp
@@ -93,11 +93,11 @@ void FixEnforce2D::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp
index cf559043cf..7d8b5aa906 100644
--- a/src/fix_gravity.cpp
+++ b/src/fix_gravity.cpp
@@ -181,7 +181,7 @@ int FixGravity::setmask()
 void FixGravity::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 
@@ -245,9 +245,9 @@ void FixGravity::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index f38ab5efa6..ab9ef08e30 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -155,7 +155,7 @@ void FixIndent::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -167,9 +167,9 @@ void FixIndent::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp
index d9408efb48..fa284d3ed2 100644
--- a/src/fix_lineforce.cpp
+++ b/src/fix_lineforce.cpp
@@ -62,11 +62,11 @@ void FixLineForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index 9f5915cf1e..a1b46c51fb 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -648,7 +648,7 @@ void FixNH::init()
   if (pstat_flag)
     for (int i = 0; i < modify->nfix; i++)
       if (strcmp(modify->fix[i]->style,"deform") == 0) {
-        int *dimflag = (dynamic_cast<FixDeform *>( modify->fix[i]))->dimflag;
+        int *dimflag = (dynamic_cast<FixDeform *>(modify->fix[i]))->dimflag;
         if ((p_flag[0] && dimflag[0]) || (p_flag[1] && dimflag[1]) ||
             (p_flag[2] && dimflag[2]) || (p_flag[3] && dimflag[3]) ||
             (p_flag[4] && dimflag[4]) || (p_flag[5] && dimflag[5]))
@@ -719,8 +719,8 @@ void FixNH::init()
   else kspace_flag = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
     dto = 0.5*step_respa[0];
   }
 
diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp
index 728036128a..fd8c4a4099 100644
--- a/src/fix_nve.cpp
+++ b/src/fix_nve.cpp
@@ -29,7 +29,7 @@ FixNVE::FixNVE(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
   if (!utils::strmatch(style,"^nve/sphere") && narg < 3)
-    error->all(FLERR,"Illegal fix nve command");
+    utils::missing_cmd_args(FLERR, "fix nve", error);
 
   dynamic_group_allow = 1;
   time_integrate = 1;
@@ -55,7 +55,7 @@ void FixNVE::init()
   dtf = 0.5 * update->dt * force->ftm2v;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index cb6d7c7302..0ce217168e 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -32,7 +32,7 @@ using namespace FixConst;
 FixNVELimit::FixNVELimit(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
-  if (narg != 4) error->all(FLERR,"Illegal fix nve/limit command");
+  if (narg != 4) utils::missing_cmd_args(FLERR, "fix nve/limit", error);
 
   time_integrate = 1;
   scalar_flag = 1;
@@ -67,7 +67,7 @@ void FixNVELimit::init()
   ncount = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    step_respa = (dynamic_cast<Respa *>( update->integrate))->step;
+    step_respa = (dynamic_cast<Respa *>(update->integrate))->step;
 
   // warn if using fix shake, which will lead to invalid constraint forces
 
diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp
index 7b79dcc267..9124dfac3e 100644
--- a/src/fix_nve_noforce.cpp
+++ b/src/fix_nve_noforce.cpp
@@ -25,7 +25,7 @@ using namespace FixConst;
 
 FixNVENoforce::FixNVENoforce(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
 {
-  if (narg != 3) error->all(FLERR, "Illegal fix nve/noforce command");
+  if (narg != 3) utils::missing_cmd_args(FLERR, "fix nve/noforce", error);
 
   time_integrate = 1;
 }
diff --git a/src/fix_nve_sphere.cpp b/src/fix_nve_sphere.cpp
index 5cc9167ed5..8ece78d011 100644
--- a/src/fix_nve_sphere.cpp
+++ b/src/fix_nve_sphere.cpp
@@ -35,7 +35,7 @@ enum{NODLM,DLM};
 FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
   FixNVE(lmp, narg, arg)
 {
-  if (narg < 3) error->all(FLERR,"Illegal fix nve/sphere command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "fix nve/sphere", error);
 
   time_integrate = 1;
 
@@ -49,12 +49,12 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
   int iarg = 3;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"update") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal fix nve/sphere command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix nve/sphere update", error);
       if (strcmp(arg[iarg+1],"dipole") == 0) extra = DIPOLE;
       else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) {
         extra = DIPOLE;
         dlm = DLM;
-      } else error->all(FLERR,"Illegal fix nve/sphere command");
+      } else error->all(FLERR,"Unknown keyword in fix nve/sphere update command: {}",arg[iarg+1]);
       iarg += 2;
     }
     else if (strcmp(arg[iarg],"disc")==0) {
@@ -63,7 +63,7 @@ FixNVESphere::FixNVESphere(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Fix nve/sphere disc requires 2d simulation");
       iarg++;
     }
-    else error->all(FLERR,"Illegal fix nve/sphere command");
+    else error->all(FLERR,"Unknown keyword in fix nve/sphere command: {}",arg[iarg]);
   }
 
   // error checks
diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp
index 8c5116c070..a721afd2ee 100644
--- a/src/fix_nvt_sllod.cpp
+++ b/src/fix_nvt_sllod.cpp
@@ -73,7 +73,7 @@ void FixNVTSllod::init()
   int i;
   for (i = 0; i < modify->nfix; i++)
     if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
-      if ((dynamic_cast<FixDeform *>( modify->fix[i]))->remapflag != Domain::V_REMAP)
+      if ((dynamic_cast<FixDeform *>(modify->fix[i]))->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform "
                    "remap option");
       break;
diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp
index 0d91f2b90e..c58b87630a 100644
--- a/src/fix_planeforce.cpp
+++ b/src/fix_planeforce.cpp
@@ -62,11 +62,11 @@ void FixPlaneForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    int nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    int nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
-      (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel);
       post_force_respa(vflag,ilevel,0);
-      (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel);
+      (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel);
     }
   }
 }
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index 3e09815dfe..a6a1b997e3 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -30,8 +30,7 @@ enum { MOLECULE, CHARGE, RMASS, IVEC, DVEC, IARRAY, DARRAY };
 /* ---------------------------------------------------------------------- */
 
 FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
-  Fix(lmp, narg, arg),
-  nvalue(0), styles(nullptr), index(nullptr), astyle(nullptr)
+    Fix(lmp, narg, arg), nvalue(0), styles(nullptr), index(nullptr), astyle(nullptr)
 {
   if (narg < 4) error->all(FLERR, "Illegal fix property/atom command");
 
@@ -300,12 +299,10 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf, tagint
             atom->dvector[index[j]][m] = values.next_double();
           } else if (styles[j] == IARRAY) {
             ncol = cols[j];
-            for (k = 0; k < ncol; k++)
-              atom->iarray[index[j]][m][k] = values.next_int();
+            for (k = 0; k < ncol; k++) atom->iarray[index[j]][m][k] = values.next_int();
           } else if (styles[j] == DARRAY) {
             ncol = cols[j];
-            for (k = 0; k < ncol; k++)
-              atom->darray[index[j]][m][k] = values.next_double();
+            for (k = 0; k < ncol; k++) atom->darray[index[j]][m][k] = values.next_double();
           }
         }
       }
@@ -566,12 +563,10 @@ void FixPropertyAtom::copy_arrays(int i, int j, int /*delflag*/)
       atom->dvector[index[nv]][j] = atom->dvector[index[nv]][i];
     else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++)
-        atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k];
+      for (k = 0; k < ncol; k++) atom->iarray[index[nv]][j][k] = atom->iarray[index[nv]][i][k];
     } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++)
-        atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
+      for (k = 0; k < ncol; k++) atom->darray[index[nv]][j][k] = atom->darray[index[nv]][i][k];
     }
   }
 }
@@ -671,8 +666,7 @@ int FixPropertyAtom::unpack_border(int n, int first, double *buf)
       ncol = cols[nv];
       last = first + n;
       for (i = first; i < last; i++)
-        for (k = 0; k < ncol; k++)
-          iarray[i][k] = (int) ubuf(buf[m++]).i;
+        for (k = 0; k < ncol; k++) iarray[i][k] = (int) ubuf(buf[m++]).i;
     } else if (styles[nv] == DARRAY) {
       double **darray = atom->darray[index[nv]];
       ncol = cols[nv];
@@ -739,8 +733,7 @@ int FixPropertyAtom::unpack_exchange(int nlocal, double *buf)
       atom->dvector[index[nv]][nlocal] = buf[m++];
     else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++)
-        atom->iarray[index[nv]][nlocal][k] = (int) ubuf(buf[m++]).i;
+      for (k = 0; k < ncol; k++) atom->iarray[index[nv]][nlocal][k] = (int) ubuf(buf[m++]).i;
     } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
       for (k = 0; k < ncol; k++) atom->darray[index[nv]][nlocal][k] = buf[m++];
@@ -776,12 +769,10 @@ int FixPropertyAtom::pack_restart(int i, double *buf)
       buf[m++] = atom->dvector[index[nv]][i];
     else if (styles[nv] == IARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++)
-        buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
+      for (k = 0; k < ncol; k++) buf[m++] = ubuf(atom->iarray[index[nv]][i][k]).d;
     } else if (styles[nv] == DARRAY) {
       ncol = cols[nv];
-      for (k = 0; k < ncol; k++)
-        buf[m++] = atom->darray[index[nv]][i][k];
+      for (k = 0; k < ncol; k++) buf[m++] = atom->darray[index[nv]][i][k];
     }
   }
 
diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp
index 1f2fedc842..b5a1d39d1a 100644
--- a/src/fix_recenter.cpp
+++ b/src/fix_recenter.cpp
@@ -146,7 +146,7 @@ void FixRecenter::init()
   }
 
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index e5440830f5..0dde6a7f39 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -186,7 +186,7 @@ int FixRestrain::setmask()
 void FixRestrain::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -198,9 +198,9 @@ void FixRestrain::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp
index 46310ef181..ccc2b288a9 100644
--- a/src/fix_spring.cpp
+++ b/src/fix_spring.cpp
@@ -130,7 +130,7 @@ void FixSpring::init()
   if (styleflag == COUPLE) masstotal2 = group->mass(igroup2);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -142,9 +142,9 @@ void FixSpring::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp
index 411f056645..c727b14bad 100644
--- a/src/fix_spring_chunk.cpp
+++ b/src/fix_spring_chunk.cpp
@@ -38,7 +38,7 @@ FixSpringChunk::FixSpringChunk(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
   idchunk(nullptr), idcom(nullptr), com0(nullptr), fcom(nullptr)
 {
-  if (narg != 6) error->all(FLERR,"Illegal fix spring/chunk command");
+  if (narg != 6) utils::missing_cmd_args(FLERR, "fix spring/chunk", error);
 
   restart_global = 1;
   scalar_flag = 1;
@@ -66,15 +66,14 @@ FixSpringChunk::~FixSpringChunk()
 
   // decrement lock counter in compute chunk/atom, it if still exists
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute >= 0) {
-    cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (cchunk) {
     cchunk->unlock(this);
     cchunk->lockcount--;
   }
 
-  delete [] idchunk;
-  delete [] idcom;
+  delete[] idchunk;
+  delete[] idcom;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -94,27 +93,22 @@ void FixSpringChunk::init()
 {
   // current indices for idchunk and idcom
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
-  if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute");
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (!cchunk)
+    error->all(FLERR,"Chunk/atom compute {} does not exist or is not chunk/atom style", idchunk);
 
-  icompute = modify->find_compute(idcom);
-  if (icompute < 0)
-    error->all(FLERR,"Com/chunk compute does not exist for fix spring/chunk");
-  ccom = dynamic_cast<ComputeCOMChunk *>( modify->compute[icompute]);
-  if (strcmp(ccom->style,"com/chunk") != 0)
-    error->all(FLERR,"Fix spring/chunk does not use com/chunk compute");
+  ccom = dynamic_cast<ComputeCOMChunk *>(modify->get_compute_by_id(idcom));
+  if (!ccom)
+    error->all(FLERR,"Com/chunk compute {} does not exist or is not com/chunk style", idcom);
 
   // check that idchunk is consistent with ccom->idchunk
 
-  if (strcmp(idchunk,ccom->idchunk) != 0)
-    error->all(FLERR,"Fix spring chunk chunkID not same as comID chunkID");
+  if (ccom && (strcmp(idchunk,ccom->idchunk) != 0))
+    error->all(FLERR,"Fix spring/chunk chunk ID {} not the same as compute com/chunk chunk ID {}",
+               idchunk, ccom->idchunk);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -126,9 +120,9 @@ void FixSpringChunk::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
@@ -268,21 +262,18 @@ void FixSpringChunk::restart(char *buf)
   memory->destroy(com0);
   memory->destroy(fcom);
 
-  int icompute = modify->find_compute(idchunk);
-  if (icompute < 0)
-    error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk");
-  cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
-  if (strcmp(cchunk->style,"chunk/atom") != 0)
-    error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute");
+  cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
+  if (!cchunk)
+    error->all(FLERR,"Chunk/atom compute {} does not exist or is not chunk/atom style", idchunk);
+
   nchunk = cchunk->setup_chunks();
   cchunk->compute_ichunk();
   memory->create(com0,nchunk,3,"spring/chunk:com0");
   memory->create(fcom,nchunk,3,"spring/chunk:fcom");
-  printf("restart chunks:%d  computed chunks: %d\n",n,nchunk);
 
   if (n != nchunk) {
     if (comm->me == 0)
-      error->warning(FLERR,"Number of chunks has changed. Cannot use restart");
+      error->warning(FLERR,"Number of chunks changed from {} to {}. Cannot use restart", n, nchunk);
     memory->destroy(com0);
     memory->destroy(fcom);
     nchunk = 1;
diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp
index 180f7427ec..2c62bdc3c0 100644
--- a/src/fix_spring_self.cpp
+++ b/src/fix_spring_self.cpp
@@ -122,7 +122,7 @@ int FixSpringSelf::setmask()
 void FixSpringSelf::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -134,9 +134,9 @@ void FixSpringSelf::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp
index 8e696c075c..d63d5e67ea 100644
--- a/src/fix_store_force.cpp
+++ b/src/fix_store_force.cpp
@@ -70,7 +70,7 @@ int FixStoreForce::setmask()
 void FixStoreForce::init()
 {
   if (utils::strmatch(update->integrate_style,"^respa"))
-    nlevels_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels;
+    nlevels_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -80,9 +80,9 @@ void FixStoreForce::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(nlevels_respa-1);
     post_force_respa(vflag,nlevels_respa-1,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(nlevels_respa-1);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(nlevels_respa-1);
   }
 }
 
diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp
index f0c6faa419..65515f2802 100644
--- a/src/fix_viscous.cpp
+++ b/src/fix_viscous.cpp
@@ -82,7 +82,7 @@ void FixViscous::init()
   int max_respa = 0;
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = max_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = max_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,max_respa);
   }
 }
@@ -94,9 +94,9 @@ void FixViscous::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 2156ac321c..0eee94b1f7 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -261,7 +261,7 @@ void FixWall::init()
   for (int m = 0; m < nwall; m++) precompute(m);
 
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
+    ilevel_respa = (dynamic_cast<Respa *>(update->integrate))->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
 }
@@ -273,9 +273,9 @@ void FixWall::setup(int vflag)
   if (utils::strmatch(update->integrate_style,"^verlet")) {
     if (!fldflag) post_force(vflag);
   } else {
-    (dynamic_cast<Respa *>( update->integrate))->copy_flevel_f(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
-    (dynamic_cast<Respa *>( update->integrate))->copy_f_flevel(ilevel_respa);
+    (dynamic_cast<Respa *>(update->integrate))->copy_f_flevel(ilevel_respa);
   }
 }
 
diff --git a/src/fmt/core.h b/src/fmt/core.h
index 69e9296654..39000078c0 100644
--- a/src/fmt/core.h
+++ b/src/fmt/core.h
@@ -412,7 +412,10 @@ template <typename T> auto convert_for_visit(T) -> monostate { return {}; }
 template <typename Int>
 FMT_CONSTEXPR auto to_unsigned(Int value) ->
     typename std::make_unsigned<Int>::type {
+#if 0
+  // LAMMPS customization: disable assertion to avoid bogus warnings
   FMT_ASSERT(std::is_unsigned<Int>::value || value >= 0, "negative value");
+#endif
   return static_cast<typename std::make_unsigned<Int>::type>(value);
 }
 
diff --git a/src/fmt/format.h b/src/fmt/format.h
index 7c607dbd30..49b7fb6d3f 100644
--- a/src/fmt/format.h
+++ b/src/fmt/format.h
@@ -1625,7 +1625,9 @@ auto snprintf_float(T value, int precision, float_specs specs,
 
 template <typename T>
 using convert_float_result =
-    conditional_t<std::is_same<T, float>::value || sizeof(T) == sizeof(double),
+    conditional_t<std::is_same<T, float>::value ||
+                      std::numeric_limits<T>::digits ==
+                          std::numeric_limits<double>::digits,
                   double, T>;
 
 template <typename T>
diff --git a/src/force.cpp b/src/force.cpp
index 300c020c4b..3c5e6fe7c8 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -771,16 +771,21 @@ void Force::set_special(int narg, char **arg)
       if (iarg + 2 > narg) error->all(FLERR, "Illegal special_bonds command");
       special_dihedral = utils::logical(FLERR, arg[iarg + 1], false, lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"one/five") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal special_bonds command");
-      if (strcmp(arg[iarg+1],"no") == 0) special_onefive = 0;
-      else if (strcmp(arg[iarg+1],"yes") == 0) special_onefive = 1;
-      else error->all(FLERR,"Illegal special_bonds command");
+    } else if (strcmp(arg[iarg], "one/five") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal special_bonds command");
+      if (strcmp(arg[iarg + 1], "no") == 0)
+        special_onefive = 0;
+      else if (strcmp(arg[iarg + 1], "yes") == 0)
+        special_onefive = 1;
+      else
+        error->all(FLERR, "Illegal special_bonds command");
       if (special_onefive && atom->nspecial15_flag == 0)
-        error->all(FLERR,"Cannot set special_bonds one/five if "
+        error->all(FLERR,
+                   "Cannot set special_bonds one/five if "
                    "atom style does not support it");
       iarg += 2;
-    } else error->all(FLERR,"Illegal special_bonds command");
+    } else
+      error->all(FLERR, "Illegal special_bonds command");
   }
 
   for (int i = 1; i <= 3; i++)
diff --git a/src/improper_deprecated.cpp b/src/improper_deprecated.cpp
index 7b757e62e1..5012d1d2a3 100644
--- a/src/improper_deprecated.cpp
+++ b/src/improper_deprecated.cpp
@@ -17,11 +17,10 @@
 
 #include "improper_deprecated.h"
 
-#include "improper_hybrid.h"
 #include "comm.h"
-#include "force.h"
 #include "error.h"
-
+#include "force.h"
+#include "improper_hybrid.h"
 
 using namespace LAMMPS_NS;
 
@@ -35,17 +34,15 @@ void ImproperDeprecated::settings(int, char **)
   // so when this is called, our style was just added at the end
   // of the list of substyles
 
-  if (utils::strmatch(my_style,"^hybrid")) {
+  if (utils::strmatch(my_style, "^hybrid")) {
     auto hybrid = dynamic_cast<ImproperHybrid *>(force->improper);
     my_style = hybrid->keywords[hybrid->nstyles];
   }
 
   if (my_style == "DEPRECATED") {
     if (lmp->comm->me == 0)
-      utils::logmesg(lmp,"\nImproper style 'DEPRECATED' is a dummy style\n\n");
+      utils::logmesg(lmp, "\nImproper style 'DEPRECATED' is a dummy style\n\n");
     return;
   }
-  error->all(FLERR,"This improper style is no longer available");
+  error->all(FLERR, "This improper style is no longer available");
 }
-
-
diff --git a/src/input.cpp b/src/input.cpp
index ef125d3145..09e5d6decb 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -33,6 +33,7 @@
 #include "improper.h"
 #include "integrate.h"
 #include "kspace.h"
+#include "label_map.h"
 #include "memory.h"
 #include "min.h"
 #include "modify.h"
@@ -211,7 +212,7 @@ void Input::file()
 
         mstart = m;
 
-        while (1) {
+        while (true) {
           if (maxline-m < 2) reallocate(line,maxline,0);
 
           // end of file reached, so break
@@ -436,18 +437,18 @@ void Input::parse()
     }
     if (*ptr == '\'') {
       ptrmatch = strchr(ptr+1,'\'');
-      if (ptrmatch == NULL)
+      if (ptrmatch == nullptr)
         error->all(FLERR,"Unmatched single quote in command");
       ptr = ptrmatch + 1;
     } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
         ptrmatch = strstr(ptr+3,"\"\"\"");
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched triple quote in command");
         ptr = ptrmatch + 3;
       } else {
         ptrmatch = strchr(ptr+1,'"');
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched double quote in command");
         ptr = ptrmatch + 1;
       }
@@ -668,7 +669,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
 
     } else if (*ptr == '\'') {
       ptrmatch = strchr(ptr+1,'\'');
-      if (ptrmatch == NULL)
+      if (ptrmatch == nullptr)
         error->all(FLERR,"Unmatched single quote in command");
       nchars = ptrmatch+1 - ptr;
       strncpy(ptr2,ptr,nchars);
@@ -677,7 +678,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
     } else if (*ptr == '"') {
       if (strstr(ptr,"\"\"\"") == ptr) {
         ptrmatch = strstr(ptr+3,"\"\"\"");
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched triple quote in command");
         nchars = ptrmatch+3 - ptr;
         strncpy(ptr2,ptr,nchars);
@@ -685,7 +686,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
         ptr2 += nchars;
       } else {
         ptrmatch = strchr(ptr+1,'"');
-        if (ptrmatch == NULL)
+        if (ptrmatch == nullptr)
           error->all(FLERR,"Unmatched double quote in command");
         nchars = ptrmatch+1 - ptr;
         strncpy(ptr2,ptr,nchars);
@@ -789,6 +790,7 @@ int Input::execute_command()
   else if (!strcmp(command,"improper_style")) improper_style();
   else if (!strcmp(command,"kspace_modify")) kspace_modify();
   else if (!strcmp(command,"kspace_style")) kspace_style();
+  else if (!strcmp(command,"labelmap")) labelmap();
   else if (!strcmp(command,"lattice")) lattice();
   else if (!strcmp(command,"mass")) mass();
   else if (!strcmp(command,"min_modify")) min_modify();
@@ -1326,7 +1328,10 @@ void Input::angle_coeff()
     error->all(FLERR,"Angle_coeff command before angle_style is defined");
   if (atom->avec->angles_allow == 0)
     error->all(FLERR,"Angle_coeff command when no angles allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::ANGLE, lmp);
+  if (newarg) arg[0] = newarg;
   force->angle->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1367,7 +1372,10 @@ void Input::bond_coeff()
     error->all(FLERR,"Bond_coeff command before bond_style is defined");
   if (atom->avec->bonds_allow == 0)
     error->all(FLERR,"Bond_coeff command when no bonds allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::BOND, lmp);
+  if (newarg) arg[0] = newarg;
   force->bond->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1470,7 +1478,10 @@ void Input::dihedral_coeff()
     error->all(FLERR,"Dihedral_coeff command before dihedral_style is defined");
   if (atom->avec->dihedrals_allow == 0)
     error->all(FLERR,"Dihedral_coeff command when no dihedrals allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::DIHEDRAL, lmp);
+  if (newarg) arg[0] = newarg;
   force->dihedral->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1547,7 +1558,10 @@ void Input::improper_coeff()
     error->all(FLERR,"Improper_coeff command before improper_style is defined");
   if (atom->avec->impropers_allow == 0)
     error->all(FLERR,"Improper_coeff command when no impropers allowed");
+  char *newarg = utils::expand_type(FLERR, arg[0], Atom::IMPROPER, lmp);
+  if (newarg) arg[0] = newarg;
   force->improper->coeff(narg,arg);
+  delete[] newarg;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1577,6 +1591,14 @@ void Input::kspace_style()
   force->create_kspace(arg[0],1);
   if (force->kspace) force->kspace->settings(narg-1,&arg[1]);
 }
+/* ---------------------------------------------------------------------- */
+
+void Input::labelmap()
+{
+  if (domain->box_exist == 0) error->all(FLERR,"Labelmap command before simulation box is defined");
+  if (!atom->labelmapflag) atom->add_label_map();
+  atom->lmap->modify_lmap(narg,arg);
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -1676,14 +1698,12 @@ void Input::package()
 
   } else if (strcmp(arg[0],"kokkos") == 0) {
     if (lmp->kokkos == nullptr || lmp->kokkos->kokkos_exists == 0)
-      error->all(FLERR,
-                 "Package kokkos command without KOKKOS package enabled");
+      error->all(FLERR, "Package kokkos command without KOKKOS package enabled");
     lmp->kokkos->accelerator(narg-1,&arg[1]);
 
   } else if (strcmp(arg[0],"omp") == 0) {
     if (!modify->check_package("OMP"))
-      error->all(FLERR,
-                 "Package omp command without OPENMP package installed");
+      error->all(FLERR, "Package omp command without OPENMP package installed");
 
     std::string fixcmd = "package_omp all OMP";
     for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
@@ -1691,14 +1711,13 @@ void Input::package()
 
  } else if (strcmp(arg[0],"intel") == 0) {
     if (!modify->check_package("INTEL"))
-      error->all(FLERR,
-                 "Package intel command without INTEL package installed");
+      error->all(FLERR, "Package intel command without INTEL package installed");
 
     std::string fixcmd = "package_intel all INTEL";
     for (int i = 1; i < narg; i++) fixcmd += std::string(" ") + arg[i];
     modify->add_fix(fixcmd);
 
-  } else error->all(FLERR,"Illegal package command");
+  } else error->all(FLERR,"Unknown package keyword: {}", arg[0]);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1710,9 +1729,30 @@ void Input::pair_coeff()
   if (force->pair == nullptr)
     error->all(FLERR,"Pair_coeff command before pair_style is defined");
   if ((narg < 2) || (force->pair->one_coeff && ((strcmp(arg[0],"*") != 0)
-                                               || (strcmp(arg[1],"*") != 0))))
+                                             || (strcmp(arg[1],"*") != 0))))
     error->all(FLERR,"Incorrect args for pair coefficients");
+
+  char *newarg0 = utils::expand_type(FLERR, arg[0], Atom::ATOM, lmp);
+  if (newarg0) arg[0] = newarg0;
+  char *newarg1 = utils::expand_type(FLERR, arg[1], Atom::ATOM, lmp);
+  if (newarg1) arg[1] = newarg1;
+
+  // if arg[1] < arg[0], and neither contain a wildcard, reorder
+
+  int itype,jtype;
+  if (strchr(arg[0],'*') == nullptr && strchr(arg[1],'*') == nullptr) {
+    itype = utils::numeric(FLERR,arg[0],false,lmp);
+    jtype = utils::numeric(FLERR,arg[1],false,lmp);
+    if (jtype < itype) {
+      char *str = arg[0];
+      arg[0] = arg[1];
+      arg[1] = str;
+    }
+  }
+
   force->pair->coeff(narg,arg);
+  delete[] newarg0;
+  delete[] newarg1;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/input.h b/src/input.h
index f54d2ea4e5..5bd531ca0a 100644
--- a/src/input.h
+++ b/src/input.h
@@ -34,12 +34,11 @@ class Input : protected Pointers {
 
   Input(class LAMMPS *, int, char **);
   ~Input() override;
-  void file();                       // process all input
-  void file(const char *);           // process an input script
-  char *one(const std::string &);    // process a single command
-  void substitute(char *&, char *&, int &, int &, int);
-  // substitute for variables in a string
-  void write_echo(const std::string &);    // send text to active echo file pointers
+  void file();                                             // process all input
+  void file(const char *);                                 // process an input script
+  char *one(const std::string &);                          // process a single command
+  void substitute(char *&, char *&, int &, int &, int);    // substitute for variables in a string
+  void write_echo(const std::string &);                    // send text to active echo file pointers
 
  protected:
   char *command;      // ptr to current command
@@ -113,6 +112,7 @@ class Input : protected Pointers {
   void improper_style();
   void kspace_modify();
   void kspace_style();
+  void labelmap();
   void lattice();
   void mass();
   void min_modify();
diff --git a/src/label_map.cpp b/src/label_map.cpp
new file mode 100644
index 0000000000..392a9b7ddd
--- /dev/null
+++ b/src/label_map.cpp
@@ -0,0 +1,489 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "label_map.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+LabelMap::LabelMap(LAMMPS *_lmp, int _natomtypes, int _nbondtypes, int _nangletypes,
+                   int _ndihedraltypes, int _nimpropertypes) :
+    Pointers(_lmp),
+    natomtypes(_natomtypes), nbondtypes(_nbondtypes), nangletypes(_nangletypes),
+    ndihedraltypes(_ndihedraltypes), nimpropertypes(_nimpropertypes)
+{
+  lmap2lmap.atom = lmap2lmap.bond = lmap2lmap.angle = lmap2lmap.dihedral = lmap2lmap.improper =
+      nullptr;
+  reset_type_labels();
+}
+
+/* ---------------------------------------------------------------------- */
+
+LabelMap::~LabelMap()
+{
+  delete[] lmap2lmap.atom;
+  delete[] lmap2lmap.bond;
+  delete[] lmap2lmap.angle;
+  delete[] lmap2lmap.dihedral;
+  delete[] lmap2lmap.improper;
+}
+
+/* ----------------------------------------------------------------------
+   reset/allocate character-based type arrays (labels) of length ntypes
+------------------------------------------------------------------------- */
+
+void LabelMap::reset_type_labels()
+{
+  typelabel_map.clear();
+  typelabel.resize(natomtypes);
+  delete[] lmap2lmap.atom;
+  lmap2lmap.atom = new int[natomtypes];
+  for (auto &i : typelabel) i.clear();
+  memset(lmap2lmap.atom, 0, natomtypes * sizeof(int));
+
+  btypelabel_map.clear();
+  btypelabel.resize(nbondtypes);
+  delete[] lmap2lmap.bond;
+  for (auto &i : btypelabel) i.clear();
+  lmap2lmap.bond = new int[nbondtypes];
+  memset(lmap2lmap.bond, 0, nbondtypes * sizeof(int));
+
+  atypelabel_map.clear();
+  atypelabel.resize(nangletypes);
+  delete[] lmap2lmap.angle;
+  for (auto &i : atypelabel) i.clear();
+  lmap2lmap.angle = new int[nangletypes];
+  memset(lmap2lmap.angle, 0, nangletypes * sizeof(int));
+
+  dtypelabel_map.clear();
+  dtypelabel.resize(ndihedraltypes);
+  delete[] lmap2lmap.dihedral;
+  for (auto &i : dtypelabel) i.clear();
+  lmap2lmap.dihedral = new int[ndihedraltypes];
+  memset(lmap2lmap.dihedral, 0, ndihedraltypes * sizeof(int));
+
+  itypelabel_map.clear();
+  itypelabel.resize(nimpropertypes);
+  delete[] lmap2lmap.improper;
+  for (auto &i : itypelabel) i.clear();
+  lmap2lmap.improper = new int[nimpropertypes];
+  memset(lmap2lmap.improper, 0, nimpropertypes * sizeof(int));
+}
+
+/* ----------------------------------------------------------------------
+   labelmap command in input script
+------------------------------------------------------------------------- */
+
+void LabelMap::modify_lmap(int narg, char **arg)
+{
+  if ((narg < 1) || ((narg > 2) && ((narg % 2) == 0)))
+    error->all(FLERR, "Incorrect number of arguments for labelmap command");
+
+  int ntypes;
+  std::vector<std::string> *labels;
+  std::unordered_map<std::string, int> *labels_map;
+  const std::string tlabel(arg[0]);
+  if (tlabel == "atom") {
+    ntypes = natomtypes;
+    labels = &typelabel;
+    labels_map = &typelabel_map;
+  } else if (tlabel == "bond") {
+    ntypes = nbondtypes;
+    labels = &btypelabel;
+    labels_map = &btypelabel_map;
+  } else if (tlabel == "angle") {
+    ntypes = nangletypes;
+    labels = &atypelabel;
+    labels_map = &atypelabel_map;
+  } else if (tlabel == "dihedral") {
+    ntypes = ndihedraltypes;
+    labels = &dtypelabel;
+    labels_map = &dtypelabel_map;
+  } else if (tlabel == "improper") {
+    ntypes = nimpropertypes;
+    labels = &itypelabel;
+    labels_map = &itypelabel_map;
+  } else if (tlabel == "clear") {
+    if (narg != 1) error->all(FLERR, "Incorrect number of arguments for labelmap clear command");
+    reset_type_labels();
+    return;
+  } else if (tlabel == "write") {
+    if (narg != 2) error->all(FLERR, "Incorrect number of arguments for labelmap write command");
+    write_map(arg[1]);
+    return;
+  } else
+    error->all(FLERR, "Unknown labelmap keyword {}", tlabel);
+
+  int iarg = 1;
+  if (narg == 1) utils::missing_cmd_args(FLERR, "labelmap " + tlabel, error);
+  while (iarg < narg) {
+    if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "labelmap " + tlabel, error);
+    if (ntypes < 1) error->all(FLERR, "No {} types allowed with current box settings", tlabel);
+    int itype = utils::inumeric(FLERR, arg[iarg++], false, lmp);
+    if ((itype < 1) || (itype > ntypes))
+      error->all(FLERR, "Labelmap {} type {} must be within 1-{}", tlabel, itype, ntypes);
+    std::string slabel = utils::utf8_subst(utils::trim(arg[iarg++]));
+    if (utils::is_type(slabel) != 1)
+      error->all(FLERR, "Type label string {} for {} type {} is invalid", slabel, tlabel, itype);
+    int found = search(slabel, (*labels_map));
+    if ((found != -1) && (found != itype))
+      error->all(FLERR, "The {} type label {} is already in use for type {}", tlabel, slabel,
+                 (*labels_map)[slabel]);
+    std::string &str = (*labels)[itype - 1];
+    if (!str.empty()) (*labels_map).erase(str);
+    str = slabel;
+    (*labels_map)[slabel] = itype;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   copy another map (lmap2) into this one
+   if label already exists, leave in place
+   else, put new label in next available slot
+------------------------------------------------------------------------- */
+
+void LabelMap::merge_lmap(LabelMap *lmap2, int mode)
+{
+  switch (mode) {
+    case Atom::ATOM:
+      for (auto &it : lmap2->typelabel) find_or_create(it, typelabel, typelabel_map);
+      break;
+    case Atom::BOND:
+      for (auto &it : lmap2->btypelabel) find_or_create(it, btypelabel, btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      for (auto &it : lmap2->atypelabel) find_or_create(it, atypelabel, atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      for (auto &it : lmap2->dtypelabel) find_or_create(it, dtypelabel, dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      for (auto &it : lmap2->itypelabel) find_or_create(it, itypelabel, itypelabel_map);
+      break;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   get mapping between this label map and another (lmap2)
+   values of lmap2lmap point to equivalent types in lmap2
+------------------------------------------------------------------------- */
+
+void LabelMap::create_lmap2lmap(LabelMap *lmap2, int mode)
+{
+  switch (mode) {
+    case Atom::ATOM:
+      for (int i = 0; i < natomtypes; ++i)
+        lmap2lmap.atom[i] = search(typelabel[i], lmap2->typelabel_map);
+      break;
+    case Atom::BOND:
+      for (int i = 0; i < nbondtypes; ++i)
+        lmap2lmap.bond[i] = search(btypelabel[i], lmap2->btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      for (int i = 0; i < nangletypes; ++i)
+        lmap2lmap.angle[i] = search(atypelabel[i], lmap2->atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      for (int i = 0; i < ndihedraltypes; ++i)
+        lmap2lmap.dihedral[i] = search(dtypelabel[i], lmap2->dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      for (int i = 0; i < nimpropertypes; ++i)
+        lmap2lmap.improper[i] = search(itypelabel[i], lmap2->itypelabel_map);
+      break;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   find type label with name or create type if it doesn't exist
+   return numeric type
+------------------------------------------------------------------------- */
+
+int LabelMap::find_or_create(const std::string &mylabel, std::vector<std::string> &labels,
+                             std::unordered_map<std::string, int> &labels_map)
+{
+  auto search = labels_map.find(mylabel);
+  if (search != labels_map.end()) return search->second;
+
+  // if no match found, create new label at next available index
+  // label map assumed to be intialized with numeric index
+  // user labels are assumed to be alphanumeric (not a number)
+
+  auto labels_map_size = labels_map.size();
+  if (labels_map_size < labels.size()) {
+    labels[labels_map_size] = mylabel;
+    int index = static_cast<int>(labels_map_size + 1);
+    labels_map[mylabel] = index;
+    return index;
+  }
+
+  // if label cannot be found or created, need more space reserved
+
+  error->all(FLERR, "Topology type exceeds system topology type");
+
+  // never reaches here, just to prevent compiler warning
+
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   return numeric type given a type label
+   return -1 if type not yet defined
+------------------------------------------------------------------------- */
+
+int LabelMap::find(const std::string &mylabel, int mode) const
+{
+  switch (mode) {
+    case Atom::ATOM:
+      return search(mylabel, typelabel_map);
+      break;
+    case Atom::BOND:
+      return search(mylabel, btypelabel_map);
+      break;
+    case Atom::ANGLE:
+      return search(mylabel, atypelabel_map);
+      break;
+    case Atom::DIHEDRAL:
+      return search(mylabel, dtypelabel_map);
+      break;
+    case Atom::IMPROPER:
+      return search(mylabel, itypelabel_map);
+      break;
+    default:
+      return -1;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   get type given type labels map
+   return -1 if type not yet defined
+------------------------------------------------------------------------- */
+
+int LabelMap::search(const std::string &mylabel,
+                     const std::unordered_map<std::string, int> &labels_map) const
+{
+  auto search = labels_map.find(mylabel);
+  if (search == labels_map.end()) return -1;
+  return search->second;
+}
+
+/* ----------------------------------------------------------------------
+   check that all types have been assigned a unique type label
+------------------------------------------------------------------------- */
+
+bool LabelMap::is_complete(int mode) const
+{
+  switch (mode) {
+    case Atom::ATOM:
+      return static_cast<int>(typelabel_map.size()) == natomtypes;
+      break;
+    case Atom::BOND:
+      return static_cast<int>(btypelabel_map.size()) == nbondtypes;
+      break;
+    case Atom::ANGLE:
+      return static_cast<int>(atypelabel_map.size()) == nangletypes;
+      break;
+    case Atom::DIHEDRAL:
+      return static_cast<int>(dtypelabel_map.size()) == ndihedraltypes;
+      break;
+    case Atom::IMPROPER:
+      return static_cast<int>(itypelabel_map.size()) == nimpropertypes;
+      break;
+  }
+  return false;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_data(FILE *fp)
+{
+  if (is_complete(Atom::ATOM)) {
+    fmt::print(fp, "\nAtom Type Labels\n\n");
+    for (int i = 0; i < natomtypes; i++) fmt::print(fp, "{} {}\n", i + 1, typelabel[i]);
+  }
+
+  if (force->bond && is_complete(Atom::BOND)) {
+    fmt::print(fp, "\nBond Type Labels\n\n");
+    for (int i = 0; i < nbondtypes; i++) fmt::print(fp, "{} {}\n", i + 1, btypelabel[i]);
+  }
+
+  if (force->angle && is_complete(Atom::ANGLE)) {
+    fmt::print(fp, "\nAngle Type Labels\n\n");
+    for (int i = 0; i < nangletypes; i++) fmt::print(fp, "{} {}\n", i + 1, atypelabel[i]);
+  }
+
+  if (force->dihedral && is_complete(Atom::DIHEDRAL)) {
+    fmt::print(fp, "\nDihedral Type Labels\n\n");
+    for (int i = 0; i < ndihedraltypes; i++) fmt::print(fp, "{} {}\n", i + 1, dtypelabel[i]);
+  }
+
+  if (force->improper && is_complete(Atom::IMPROPER)) {
+    fmt::print(fp, "\nImproper Type Labels\n\n");
+    for (int i = 0; i < nimpropertypes; i++) fmt::print(fp, "{} {}\n", i + 1, itypelabel[i]);
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void LabelMap::read_restart(FILE *fp)
+{
+  char *charlabel;
+
+  for (int i = 0; i < natomtypes; i++) {
+    charlabel = read_string(fp);
+    typelabel[i] = charlabel;
+    typelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nbondtypes; i++) {
+    charlabel = read_string(fp);
+    btypelabel[i] = charlabel;
+    btypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nangletypes; i++) {
+    charlabel = read_string(fp);
+    atypelabel[i] = charlabel;
+    atypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < ndihedraltypes; i++) {
+    charlabel = read_string(fp);
+    dtypelabel[i] = charlabel;
+    dtypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+
+  for (int i = 0; i < nimpropertypes; i++) {
+    charlabel = read_string(fp);
+    itypelabel[i] = charlabel;
+    itypelabel_map[charlabel] = i + 1;
+    delete[] charlabel;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_restart(FILE *fp)
+{
+  for (int i = 0; i < natomtypes; i++) write_string(typelabel[i], fp);
+
+  for (int i = 0; i < nbondtypes; i++) write_string(btypelabel[i], fp);
+
+  for (int i = 0; i < nangletypes; i++) write_string(atypelabel[i], fp);
+
+  for (int i = 0; i < ndihedraltypes; i++) write_string(dtypelabel[i], fp);
+
+  for (int i = 0; i < nimpropertypes; i++) write_string(itypelabel[i], fp);
+}
+
+/* ----------------------------------------------------------------------
+   read a char string (including nullptr) and bcast it
+   str is allocated here, ptr is returned, caller must deallocate
+------------------------------------------------------------------------- */
+
+char *LabelMap::read_string(FILE *fp)
+{
+  int n = read_int(fp);
+  if (n < 0) error->all(FLERR, "Illegal size string or corrupt restart");
+  char *value = new char[n];
+  if (comm->me == 0) utils::sfread(FLERR, value, sizeof(char), n, fp, nullptr, error);
+  MPI_Bcast(value, n, MPI_CHAR, 0, world);
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   write a flag and a C-style char string (including the terminating null
+   byte) into the restart file
+------------------------------------------------------------------------- */
+
+void LabelMap::write_string(const std::string &str, FILE *fp)
+{
+  const char *cstr = str.c_str();
+  int n = strlen(cstr) + 1;
+  fwrite(&n, sizeof(int), 1, fp);
+  fwrite(cstr, sizeof(char), n, fp);
+}
+
+/* ----------------------------------------------------------------------
+   read an int from restart file and bcast it
+------------------------------------------------------------------------- */
+
+int LabelMap::read_int(FILE *fp)
+{
+  int value;
+  if ((comm->me == 0) && (fread(&value, sizeof(int), 1, fp) < 1)) value = -1;
+  MPI_Bcast(&value, 1, MPI_INT, 0, world);
+  return value;
+}
+
+/* ----------------------------------------------------------------------
+   write out all current label map values as labelmap commands
+------------------------------------------------------------------------- */
+
+void LabelMap::write_map(const std::string &filename)
+{
+  if (comm->me == 0) {
+    FILE *fp = fopen(filename.c_str(), "w");
+    if (!fp) error->one(FLERR, "Cannot open label map file {}: {}", filename, utils::getsyserror());
+    if (typelabel_map.size() > 0) {
+      fputs("labelmap atom", fp);
+      for (int i = 0; i < natomtypes; ++i)
+        if (!typelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, typelabel[i]);
+      fputc('\n', fp);
+    }
+    if (btypelabel_map.size() > 0) {
+      fputs("labelmap bond", fp);
+      for (int i = 0; i < nbondtypes; ++i)
+        if (!btypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, btypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (atypelabel_map.size() > 0) {
+      fputs("labelmap angle", fp);
+      for (int i = 0; i < nangletypes; ++i)
+        if (!atypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, atypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (dtypelabel_map.size() > 0) {
+      fputs("labelmap dihedral", fp);
+      for (int i = 0; i < ndihedraltypes; ++i)
+        if (!dtypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, dtypelabel[i]);
+      fputc('\n', fp);
+    }
+    if (itypelabel_map.size() > 0) {
+      fputs("labelmap improper", fp);
+      for (int i = 0; i < nimpropertypes; ++i)
+        if (!itypelabel[i].empty()) fmt::print(fp, " {} \"\"\" {} \"\"\"", i + 1, itypelabel[i]);
+      fputc('\n', fp);
+    }
+    fclose(fp);
+  }
+}
diff --git a/src/label_map.h b/src/label_map.h
new file mode 100644
index 0000000000..9354306c56
--- /dev/null
+++ b/src/label_map.h
@@ -0,0 +1,79 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_LABEL_MAP_H
+#define LMP_LABEL_MAP_H
+
+#include "pointers.h"    // IWYU pragma: export
+
+#include <unordered_map>
+
+namespace LAMMPS_NS {
+
+class LabelMap : protected Pointers {
+  friend class AtomVec;
+  friend class ReadData;
+
+ public:
+  LabelMap(LAMMPS *lmp, int, int, int, int, int);
+  ~LabelMap();
+
+  void modify_lmap(int, char **);              // labelmap command in the input script
+  void merge_lmap(LabelMap *, int);            // copy another lmap into this one
+  void create_lmap2lmap(LabelMap *, int);      // index mapping between two lmaps
+  int find(const std::string &, int) const;    // find numeric type of type label
+  bool is_complete(int) const;                 // check if all types are assigned
+
+  // input/output for atom class label map
+
+  void write_data(FILE *);
+  void read_restart(FILE *fp);
+  void write_restart(FILE *);
+
+ protected:
+  int natomtypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
+  std::vector<std::string> typelabel, btypelabel, atypelabel;
+  std::vector<std::string> dtypelabel, itypelabel;
+  std::unordered_map<std::string, int> typelabel_map;
+  std::unordered_map<std::string, int> btypelabel_map;
+  std::unordered_map<std::string, int> atypelabel_map;
+  std::unordered_map<std::string, int> dtypelabel_map;
+  std::unordered_map<std::string, int> itypelabel_map;
+
+  // per-type data struct mapping this label map to another
+
+  struct Lmap2Lmap {
+    int *atom;
+    int *bond;
+    int *angle;
+    int *dihedral;
+    int *improper;
+  };
+
+  Lmap2Lmap lmap2lmap;
+
+  void reset_type_labels();
+  int find_or_create(const std::string &, std::vector<std::string> &,
+                     std::unordered_map<std::string, int> &);    // look up type or create new type
+  int search(const std::string &,
+             const std::unordered_map<std::string, int> &) const;    // look up type index
+  char *read_string(FILE *);
+  void write_string(const std::string &, FILE *);
+  int read_int(FILE *);
+
+  void write_map(const std::string &);
+};
+
+}    // namespace LAMMPS_NS
+
+#endif
diff --git a/src/lammps.h b/src/lammps.h
index 4cdb873db9..811d313d91 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -62,14 +62,14 @@ class LAMMPS {
   int suffix_enable;                   // 1 if suffixes are enabled, 0 if disabled
   char *exename;                       // pointer to argv[0]
 
-  char ***packargs;                    // arguments for cmdline package commands
-  int num_package;                     // number of cmdline package commands
+  char ***packargs;    // arguments for cmdline package commands
+  int num_package;     // number of cmdline package commands
 
-  MPI_Comm external_comm;      // MPI comm encompassing external programs
-                               // when multiple programs launched by mpirun
-                               // set by -mpicolor command line arg
+  MPI_Comm external_comm;    // MPI comm encompassing external programs
+                             // when multiple programs launched by mpirun
+                             // set by -mpicolor command line arg
 
-  void *mdicomm;               // for use with MDI code coupling library
+  void *mdicomm;    // for use with MDI code coupling library
 
   const char *match_style(const char *style, const char *name);
   static const char *installed_packages[];
diff --git a/src/library.cpp b/src/library.cpp
index 771508ff1b..fc3700c786 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -5071,7 +5071,7 @@ void lammps_set_fix_external_callback(void *handle, const char *id, FixExternalF
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style 'external'", id);
 
-    auto fext = dynamic_cast<FixExternal *>( fix);
+    auto fext = dynamic_cast<FixExternal *>(fix);
     fext->set_callback(callback, ptr);
   }
   END_CAPTURE
@@ -5179,7 +5179,7 @@ void lammps_fix_external_set_energy_global(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_energy_global(eng);
   }
   END_CAPTURE
@@ -5227,7 +5227,7 @@ void lammps_fix_external_set_virial_global(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_virial_global(virial);
   }
   END_CAPTURE
@@ -5275,7 +5275,7 @@ void lammps_fix_external_set_energy_peratom(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_energy_peratom(eng);
   }
   END_CAPTURE
@@ -5326,7 +5326,7 @@ void lammps_fix_external_set_virial_peratom(void *handle, const char *id, double
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_virial_peratom(virial);
   }
   END_CAPTURE
@@ -5370,7 +5370,7 @@ void lammps_fix_external_set_vector_length(void *handle, const char *id, int len
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto fext = dynamic_cast<FixExternal*>( fix);
+    auto fext = dynamic_cast<FixExternal*>(fix);
     fext->set_vector_length(len);
   }
   END_CAPTURE
@@ -5424,7 +5424,7 @@ void lammps_fix_external_set_vector(void *handle, const char *id, int idx, doubl
     if (strcmp("external",fix->style) != 0)
       lmp->error->all(FLERR,"Fix '{}' is not of style external!", id);
 
-    auto  fext = dynamic_cast<FixExternal*>( fix);
+    auto  fext = dynamic_cast<FixExternal*>(fix);
     fext->set_vector(idx, val);
   }
   END_CAPTURE
diff --git a/src/lmprestart.h b/src/lmprestart.h
index 7dc9271755..61c96acd75 100644
--- a/src/lmprestart.h
+++ b/src/lmprestart.h
@@ -37,8 +37,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
      COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
      EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,
      EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL,
-     NELLIPSOIDS,NLINES,NTRIS,NBODIES,
-     ATIME,ATIMESTEP};
+     NELLIPSOIDS,NLINES,NTRIS,NBODIES,ATIME,ATIMESTEP,LABELMAP};
 
 #define LB_FACTOR 1.1
 
diff --git a/src/lmptype.h b/src/lmptype.h
index e02cd74734..2781de28a9 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -256,9 +256,9 @@ union ubuf {
 
 // declaration to lift aliasing restrictions
 
-#if defined(__INTEL_COMPILER) || defined(__PGI)
+#if defined(__INTEL_COMPILER) || (defined(__PGI) && !defined(__NVCOMPILER))
 #define _noalias restrict
-#elif defined(__GNUC__) || defined(__INTEL_LLVM_COMPILER)
+#elif defined(__GNUC__) || defined(__INTEL_LLVM_COMPILER) || defined(__NVCOMPILER)
 #define _noalias __restrict
 #else
 #define _noalias
diff --git a/src/math_special.h b/src/math_special.h
index 98d489f251..6931a8e19e 100644
--- a/src/math_special.h
+++ b/src/math_special.h
@@ -110,21 +110,30 @@ namespace MathSpecial {
    *  \param   x argument
    *  \return  x*x */
 
-  static inline double square(const double &x) { return x * x; }
+  static inline double square(const double &x)
+  {
+    return x * x;
+  }
 
   /*! Fast inline version of pow(x, 3.0)
    *
    *  \param   x argument
    *  \return  x*x */
 
-  static inline double cube(const double &x) { return x * x * x; }
+  static inline double cube(const double &x)
+  {
+    return x * x * x;
+  }
 
   /* Fast inline version of pow(-1.0, n)
    *
    *  \param   n argument (integer)
    *  \return  -1 if n is odd, 1.0 if n is even */
 
-  static inline double powsign(const int n) { return (n & 1) ? -1.0 : 1.0; }
+  static inline double powsign(const int n)
+  {
+    return (n & 1) ? -1.0 : 1.0;
+  }
 
   /* Fast inline version of pow(x,n) for integer n
    *
diff --git a/src/min.cpp b/src/min.cpp
index d00c0deca4..62333b215c 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -121,7 +121,7 @@ void Min::init()
   // create fix needed for storing atom-based quantities
   // will delete it at end of run
 
-  fix_minimize = dynamic_cast<FixMinimize *>( modify->add_fix("MINIMIZE all MINIMIZE"));
+  fix_minimize = dynamic_cast<FixMinimize *>(modify->add_fix("MINIMIZE all MINIMIZE"));
 
   // clear out extra global and per-atom dof
   // will receive requests for new per-atom dof during pair init()
diff --git a/src/minimize.cpp b/src/minimize.cpp
index f4743d1815..7412347c34 100644
--- a/src/minimize.cpp
+++ b/src/minimize.cpp
@@ -31,7 +31,8 @@ Minimize::Minimize(LAMMPS *lmp) : Command(lmp) {}
 
 void Minimize::command(int narg, char **arg)
 {
-  if (narg != 4) error->all(FLERR,"Illegal minimize command: expected 4 arguments but found {}", narg);
+  if (narg != 4)
+    error->all(FLERR, "Illegal minimize command: expected 4 arguments but found {}", narg);
 
   if (domain->box_exist == 0)
     error->all(FLERR, "Minimize command before simulation box is defined");
diff --git a/src/modify.cpp b/src/modify.cpp
index fd0c3a1b51..1d0e49525f 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -1305,7 +1305,7 @@ Compute *Modify::add_compute(const std::string &computecmd, int trysuffix)
 
 void Modify::modify_compute(int narg, char **arg)
 {
-  if (narg < 2) utils::missing_cmd_args(FLERR, "compute_modify",error);
+  if (narg < 2) utils::missing_cmd_args(FLERR, "compute_modify", error);
 
   // lookup Compute ID
 
diff --git a/src/molecule.cpp b/src/molecule.cpp
index 702bee45af..df7d8ac415 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -21,8 +20,9 @@
 #include "domain.h"
 #include "error.h"
 #include "force.h"
-#include "math_extra.h"
+#include "label_map.h"
 #include "math_eigen.h"
+#include "math_extra.h"
 #include "memory.h"
 #include "tokenizer.h"
 
@@ -35,29 +35,29 @@ using namespace LAMMPS_NS;
 #define EPSILON 1.0e-7
 #define BIG 1.0e20
 
-#define SINERTIA 0.4            // moment of inertia prefactor for sphere
+#define SINERTIA 0.4    // moment of inertia prefactor for sphere
 
 /* ---------------------------------------------------------------------- */
 
 Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
-  Pointers(lmp), id(nullptr), x(nullptr), type(nullptr), molecule(nullptr), q(nullptr), radius(nullptr),
-  rmass(nullptr), num_bond(nullptr), bond_type(nullptr), bond_atom(nullptr),
-  num_angle(nullptr), angle_type(nullptr), angle_atom1(nullptr), angle_atom2(nullptr),
-  angle_atom3(nullptr), num_dihedral(nullptr), dihedral_type(nullptr), dihedral_atom1(nullptr),
-  dihedral_atom2(nullptr), dihedral_atom3(nullptr), dihedral_atom4(nullptr), num_improper(nullptr),
-  improper_type(nullptr), improper_atom1(nullptr), improper_atom2(nullptr),
-  improper_atom3(nullptr), improper_atom4(nullptr), nspecial(nullptr), special(nullptr),
-  shake_flag(nullptr), shake_atom(nullptr), shake_type(nullptr), avec_body(nullptr), ibodyparams(nullptr),
-  dbodyparams(nullptr), fragmentmask(nullptr),
-  dx(nullptr), dxcom(nullptr), dxbody(nullptr), quat_external(nullptr), fp(nullptr), count(nullptr)
+    Pointers(lmp), id(nullptr), x(nullptr), type(nullptr), molecule(nullptr), q(nullptr),
+    radius(nullptr), rmass(nullptr), num_bond(nullptr), bond_type(nullptr), bond_atom(nullptr),
+    num_angle(nullptr), angle_type(nullptr), angle_atom1(nullptr), angle_atom2(nullptr),
+    angle_atom3(nullptr), num_dihedral(nullptr), dihedral_type(nullptr), dihedral_atom1(nullptr),
+    dihedral_atom2(nullptr), dihedral_atom3(nullptr), dihedral_atom4(nullptr),
+    num_improper(nullptr), improper_type(nullptr), improper_atom1(nullptr), improper_atom2(nullptr),
+    improper_atom3(nullptr), improper_atom4(nullptr), nspecial(nullptr), special(nullptr),
+    shake_flag(nullptr), shake_atom(nullptr), shake_type(nullptr), avec_body(nullptr),
+    ibodyparams(nullptr), dbodyparams(nullptr), fragmentmask(nullptr), dx(nullptr), dxcom(nullptr),
+    dxbody(nullptr), quat_external(nullptr), fp(nullptr), count(nullptr)
 {
   me = comm->me;
 
-  if (index >= narg) error->all(FLERR,"Illegal molecule command");
+  if (index >= narg) error->all(FLERR, "Illegal molecule command");
 
   id = utils::strdup(arg[0]);
   if (!utils::is_id(id))
-    error->all(FLERR,"Molecule template ID must have only alphanumeric or underscore characters");
+    error->all(FLERR, "Molecule template ID must have only alphanumeric or underscore characters");
 
   // parse args until reach unknown arg (next file)
 
@@ -66,59 +66,69 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
   sizescale = 1.0;
 
   int ifile = index;
-  int iarg = ifile+1;
+  int iarg = ifile + 1;
 
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"offset") == 0) {
-      if (iarg+6 > narg) error->all(FLERR,"Illegal molecule command");
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      boffset = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-      aoffset = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
-      doffset = utils::inumeric(FLERR,arg[iarg+4],false,lmp);
-      ioffset = utils::inumeric(FLERR,arg[iarg+5],false,lmp);
-      if (toffset < 0 || boffset < 0 || aoffset < 0 ||
-          doffset < 0 || ioffset < 0)
-        error->all(FLERR,"Illegal molecule command");
+    if (strcmp(arg[iarg], "offset") == 0) {
+      if (iarg + 6 > narg) error->all(FLERR, "Illegal molecule command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      boffset = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
+      aoffset = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
+      doffset = utils::inumeric(FLERR, arg[iarg + 4], false, lmp);
+      ioffset = utils::inumeric(FLERR, arg[iarg + 5], false, lmp);
+      if (toffset < 0 || boffset < 0 || aoffset < 0 || doffset < 0 || ioffset < 0)
+        error->all(FLERR, "Illegal molecule command");
       iarg += 6;
-    } else if (strcmp(arg[iarg],"toff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (toffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "toff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (toffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"boff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      boffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (boffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "boff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      boffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (boffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"aoff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      aoffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (aoffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "aoff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      aoffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (aoffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"doff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      doffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (doffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "doff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      doffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (doffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"ioff") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      ioffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (ioffset < 0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "ioff") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      ioffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (ioffset < 0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"scale") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal molecule command");
-      sizescale = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      if (sizescale <= 0.0) error->all(FLERR,"Illegal molecule command");
+    } else if (strcmp(arg[iarg], "scale") == 0) {
+      if (iarg + 2 > narg) error->all(FLERR, "Illegal molecule command");
+      sizescale = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      if (sizescale <= 0.0) error->all(FLERR, "Illegal molecule command");
       iarg += 2;
-    } else break;
+    } else
+      break;
   }
 
   index = iarg;
 
+  if (atom->labelmapflag &&
+      ((toffset > 0) || (boffset > 0) || (aoffset > 0) || (doffset > 0) || (ioffset > 0))) {
+    if (comm->me == 0)
+      error->warning(FLERR,
+                     "Using molecule command with type offsets and a labelmap. "
+                     "Offsets will be only applied to numeric types and not to type labels");
+  }
+
   // last molecule if have scanned all args
 
-  if (iarg == narg) last = 1;
-  else last = 0;
+  if (iarg == narg)
+    last = 1;
+  else
+    last = 0;
 
   // initialize all fields to empty
 
@@ -127,9 +137,9 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
   // scan file for sizes of all fields and allocate storage for them
 
   if (me == 0) {
-    fp = fopen(arg[ifile],"r");
+    fp = fopen(arg[ifile], "r");
     if (fp == nullptr)
-      error->one(FLERR,"Cannot open molecule file {}: {}",arg[ifile], utils::getsyserror());
+      error->one(FLERR, "Cannot open molecule file {}: {}", arg[ifile], utils::getsyserror());
   }
   read(0);
   if (me == 0) fclose(fp);
@@ -137,30 +147,30 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
 
   // read file again to populate all fields
 
-  if (me == 0) fp = fopen(arg[ifile],"r");
+  if (me == 0) fp = fopen(arg[ifile], "r");
   read(1);
   if (me == 0) fclose(fp);
 
   // stats
 
   if (me == 0)
-    utils::logmesg(lmp,"Read molecule template {}:\n  {} molecules\n"
+    utils::logmesg(lmp,
+                   "Read molecule template {}:\n  {} molecules\n"
                    "  {} fragments\n"
                    "  {} atoms with max type {}\n"
                    "  {} bonds with max type {}\n"
                    "  {} angles with max type {}\n"
                    "  {} dihedrals with max type {}\n"
-                   "  {} impropers with max type {}\n", id,nmolecules,
-                   nfragments,natoms,ntypes,nbonds,nbondtypes,nangles,
-                   nangletypes,ndihedrals,ndihedraltypes,nimpropers,
-                   nimpropertypes);
+                   "  {} impropers with max type {}\n",
+                   id, nmolecules, nfragments, natoms, ntypes, nbonds, nbondtypes, nangles,
+                   nangletypes, ndihedrals, ndihedraltypes, nimpropers, nimpropertypes);
 }
 
 /* ---------------------------------------------------------------------- */
 
 Molecule::~Molecule()
 {
-  delete [] id;
+  delete[] id;
   deallocate();
 }
 
@@ -188,7 +198,7 @@ void Molecule::compute_center()
   center[2] /= natoms;
 
   memory->destroy(dx);
-  memory->create(dx,natoms,3,"molecule:dx");
+  memory->create(dx, natoms, 3, "molecule:dx");
 
   for (int i = 0; i < natoms; i++) {
     dx[i][0] = x[i][0] - center[0];
@@ -200,7 +210,7 @@ void Molecule::compute_center()
   for (int i = 0; i < natoms; i++) {
     double rad = MathExtra::len3(dx[i]);
     if (radiusflag) rad += radius[i];
-    molradius = MAX(molradius,rad);
+    molradius = MAX(molradius, rad);
   }
 }
 
@@ -218,8 +228,10 @@ void Molecule::compute_mass()
 
   masstotal = 0.0;
   for (int i = 0; i < natoms; i++) {
-    if (rmassflag) masstotal += rmass[i];
-    else masstotal += atom->mass[type[i]];
+    if (rmassflag)
+      masstotal += rmass[i];
+    else
+      masstotal += atom->mass[type[i]];
   }
 }
 
@@ -243,11 +255,13 @@ void Molecule::compute_com()
     double onemass;
     com[0] = com[1] = com[2] = 0.0;
     for (int i = 0; i < natoms; i++) {
-      if (rmassflag) onemass = rmass[i];
-      else onemass = atom->mass[type[i]];
-      com[0] += x[i][0]*onemass;
-      com[1] += x[i][1]*onemass;
-      com[2] += x[i][2]*onemass;
+      if (rmassflag)
+        onemass = rmass[i];
+      else
+        onemass = atom->mass[type[i]];
+      com[0] += x[i][0] * onemass;
+      com[1] += x[i][1] * onemass;
+      com[2] += x[i][2] * onemass;
     }
     if (masstotal > 0.0) {
       com[0] /= masstotal;
@@ -257,7 +271,7 @@ void Molecule::compute_com()
   }
 
   memory->destroy(dxcom);
-  memory->create(dxcom,natoms,3,"molecule:dxcom");
+  memory->create(dxcom, natoms, 3, "molecule:dxcom");
 
   for (int i = 0; i < natoms; i++) {
     dxcom[i][0] = x[i][0] - com[0];
@@ -279,8 +293,8 @@ void Molecule::compute_com()
     double dx = x[comatom][0] - x[i][0];
     double dy = x[comatom][1] - x[i][1];
     double dz = x[comatom][2] - x[i][2];
-    double rsq = dx*dx + dy*dy + dz*dz;
-    rsqmax = MAX(rsqmax,rsq);
+    double rsq = dx * dx + dy * dy + dz * dz;
+    rsqmax = MAX(rsqmax, rsq);
   }
 
   comatom++;
@@ -305,29 +319,33 @@ void Molecule::compute_inertia()
 
     atom->check_mass(FLERR);
 
-    double onemass,dx,dy,dz;
+    double onemass, dx, dy, dz;
     for (int i = 0; i < 6; i++) itensor[i] = 0.0;
     for (int i = 0; i < natoms; i++) {
-      if (rmassflag) onemass = rmass[i];
-      else onemass = atom->mass[type[i]];
+      if (rmassflag)
+        onemass = rmass[i];
+      else
+        onemass = atom->mass[type[i]];
       dx = dxcom[i][0];
       dy = dxcom[i][1];
       dz = dxcom[i][2];
-      itensor[0] += onemass * (dy*dy + dz*dz);
-      itensor[1] += onemass * (dx*dx + dz*dz);
-      itensor[2] += onemass * (dx*dx + dy*dy);
-      itensor[3] -= onemass * dy*dz;
-      itensor[4] -= onemass * dx*dz;
-      itensor[5] -= onemass * dx*dy;
+      itensor[0] += onemass * (dy * dy + dz * dz);
+      itensor[1] += onemass * (dx * dx + dz * dz);
+      itensor[2] += onemass * (dx * dx + dy * dy);
+      itensor[3] -= onemass * dy * dz;
+      itensor[4] -= onemass * dx * dz;
+      itensor[5] -= onemass * dx * dy;
     }
 
     if (radiusflag) {
       for (int i = 0; i < natoms; i++) {
-        if (rmassflag) onemass = rmass[i];
-        else onemass = atom->mass[type[i]];
-        itensor[0] += SINERTIA*onemass * radius[i]*radius[i];
-        itensor[1] += SINERTIA*onemass * radius[i]*radius[i];
-        itensor[2] += SINERTIA*onemass * radius[i]*radius[i];
+        if (rmassflag)
+          onemass = rmass[i];
+        else
+          onemass = atom->mass[type[i]];
+        itensor[0] += SINERTIA * onemass * radius[i] * radius[i];
+        itensor[1] += SINERTIA * onemass * radius[i] * radius[i];
+        itensor[2] += SINERTIA * onemass * radius[i] * radius[i];
       }
     }
   }
@@ -337,7 +355,7 @@ void Molecule::compute_inertia()
   // evectors and exzy = 3 evectors = principal axes of rigid body
 
   double cross[3];
-  double tensor[3][3],evectors[3][3];
+  double tensor[3][3], evectors[3][3];
 
   tensor[0][0] = itensor[0];
   tensor[1][1] = itensor[1];
@@ -346,8 +364,8 @@ void Molecule::compute_inertia()
   tensor[0][2] = tensor[2][0] = itensor[4];
   tensor[0][1] = tensor[1][0] = itensor[5];
 
-  if (MathEigen::jacobi3(tensor,inertia,evectors))
-    error->all(FLERR,"Insufficient Jacobi rotations for rigid molecule");
+  if (MathEigen::jacobi3(tensor, inertia, evectors))
+    error->all(FLERR, "Insufficient Jacobi rotations for rigid molecule");
 
   ex[0] = evectors[0][0];
   ex[1] = evectors[1][0];
@@ -362,30 +380,29 @@ void Molecule::compute_inertia()
   // if any principal moment < scaled EPSILON, set to 0.0
 
   double max;
-  max = MAX(inertia[0],inertia[1]);
-  max = MAX(max,inertia[2]);
+  max = MAX(inertia[0], inertia[1]);
+  max = MAX(max, inertia[2]);
 
-  if (inertia[0] < EPSILON*max) inertia[0] = 0.0;
-  if (inertia[1] < EPSILON*max) inertia[1] = 0.0;
-  if (inertia[2] < EPSILON*max) inertia[2] = 0.0;
+  if (inertia[0] < EPSILON * max) inertia[0] = 0.0;
+  if (inertia[1] < EPSILON * max) inertia[1] = 0.0;
+  if (inertia[2] < EPSILON * max) inertia[2] = 0.0;
 
   // enforce 3 evectors as a right-handed coordinate system
   // flip 3rd vector if needed
 
-  MathExtra::cross3(ex,ey,cross);
-  if (MathExtra::dot3(cross,ez) < 0.0) MathExtra::negate3(ez);
+  MathExtra::cross3(ex, ey, cross);
+  if (MathExtra::dot3(cross, ez) < 0.0) MathExtra::negate3(ez);
 
   // create quaternion
 
-  MathExtra::exyz_to_q(ex,ey,ez,quat);
+  MathExtra::exyz_to_q(ex, ey, ez, quat);
 
   // compute displacements in body frame defined by quat
 
   memory->destroy(dxbody);
-  memory->create(dxbody,natoms,3,"molecule:dxbody");
+  memory->create(dxbody, natoms, 3, "molecule:dxbody");
 
-  for (int i = 0; i < natoms; i++)
-    MathExtra::transpose_matvec(ex,ey,ez,dxcom[i],dxbody[i]);
+  for (int i = 0; i < natoms; i++) MathExtra::transpose_matvec(ex, ey, ez, dxcom[i], dxbody[i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -402,8 +419,8 @@ void Molecule::read(int flag)
   // skip 1st line of file
 
   if (me == 0) {
-    eof = fgets(line,MAXLINE,fp);
-    if (eof == nullptr) error->one(FLERR,"Unexpected end of molecule file");
+    eof = fgets(line, MAXLINE, fp);
+    if (eof == nullptr) error->one(FLERR, "Unexpected end of molecule file");
   }
 
   // read header lines
@@ -447,7 +464,7 @@ void Molecule::read(int flag)
         massflag = 1;
         masstotal = values.next_double();
         nwant = 2;
-        masstotal *= sizescale*sizescale*sizescale;
+        masstotal *= sizescale * sizescale * sizescale;
       } else if (values.contains("com")) {
         comflag = 1;
         com[0] = values.next_double();
@@ -458,7 +475,7 @@ void Molecule::read(int flag)
         com[1] *= sizescale;
         com[2] *= sizescale;
         if (domain->dimension == 2 && com[2] != 0.0)
-          error->all(FLERR,"Molecule file z center-of-mass must be 0.0 for 2d");
+          error->all(FLERR, "Molecule file z center-of-mass must be 0.0 for 2d");
       } else if (values.contains("inertia")) {
         inertiaflag = 1;
         itensor[0] = values.next_double();
@@ -468,7 +485,7 @@ void Molecule::read(int flag)
         itensor[4] = values.next_double();
         itensor[5] = values.next_double();
         nwant = 7;
-        const double scale5 = sizescale*sizescale*sizescale*sizescale*sizescale;
+        const double scale5 = sizescale * sizescale * sizescale * sizescale * sizescale;
         itensor[0] *= scale5;
         itensor[1] *= scale5;
         itensor[2] *= scale5;
@@ -477,45 +494,41 @@ void Molecule::read(int flag)
         itensor[5] *= scale5;
       } else if (values.contains("body")) {
         bodyflag = 1;
-        avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
-        if (!avec_body)
-          error->all(FLERR,"Molecule file requires atom style body");
+        avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
+        if (!avec_body) error->all(FLERR, "Molecule file requires atom style body");
         nibody = values.next_int();
         ndbody = values.next_int();
         nwant = 3;
       } else {
         // unknown header keyword
-        if (utils::strmatch(text,"^\\d+\\s+\\S+")) {
+        if (utils::strmatch(text, "^\\d+\\s+\\S+")) {
           values.next_int();
           auto keyword = values.next_string();
-          error->one(FLERR,"Invalid header keyword: {}",keyword);
-        } else break;
+          error->one(FLERR, "Invalid header keyword: {}", keyword);
+        } else
+          break;
       }
-      if (nmatch != nwant)
-        error->one(FLERR,"Invalid header line format in molecule file");
+      if (nmatch != nwant) error->one(FLERR, "Invalid header line format in molecule file");
     } catch (TokenizerException &e) {
-      error->one(FLERR,"Invalid header in molecule file: {}", e.what());
+      error->one(FLERR, "Invalid header in molecule file: {}", e.what());
     }
   }
 
   // error checks
 
-  if (natoms < 1)
-    error->all(FLERR,"No atoms or invalid atom count in molecule file");
-  if (nbonds < 0) error->all(FLERR,"Invalid bond count in molecule file");
-  if (nangles < 0) error->all(FLERR,"Invalid angle count in molecule file");
-  if (ndihedrals < 0)
-    error->all(FLERR,"Invalid dihedral count in molecule file");
-  if (nimpropers < 0)
-    error->all(FLERR,"Invalid improper count in molecule file");
+  if (natoms < 1) error->all(FLERR, "No atoms or invalid atom count in molecule file");
+  if (nbonds < 0) error->all(FLERR, "Invalid bond count in molecule file");
+  if (nangles < 0) error->all(FLERR, "Invalid angle count in molecule file");
+  if (ndihedrals < 0) error->all(FLERR, "Invalid dihedral count in molecule file");
+  if (nimpropers < 0) error->all(FLERR, "Invalid improper count in molecule file");
 
   // count = vector for tallying bonds,angles,etc per atom
 
-  if (flag == 0) memory->create(count,natoms,"molecule:count");
+  if (flag == 0) memory->create(count, natoms, "molecule:count");
 
   // grab keyword and skip next line
 
-  std::string keyword = parse_keyword(0,line);
+  std::string keyword = parse_keyword(0, line);
   readline(line);
 
   // loop over sections of molecule file
@@ -523,127 +536,152 @@ void Molecule::read(int flag)
   while (!keyword.empty()) {
     if (keyword == "Coords") {
       xflag = 1;
-      if (flag) coords(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        coords(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Types") {
       typeflag = 1;
-      if (flag) types(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        types(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Molecules") {
       moleculeflag = 1;
-      if (flag) molecules(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        molecules(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Fragments") {
       if (nfragments == 0)
-        error->all(FLERR,"Found Fragments section but no nfragments setting in header");
+        error->all(FLERR, "Found Fragments section but no nfragments setting in header");
       fragmentflag = 1;
-      if (flag) fragments(line);
-      else skip_lines(nfragments,line,keyword);
+      if (flag)
+        fragments(line);
+      else
+        skip_lines(nfragments, line, keyword);
     } else if (keyword == "Charges") {
       qflag = 1;
-      if (flag) charges(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        charges(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Diameters") {
       radiusflag = 1;
-      if (flag) diameters(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        diameters(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Masses") {
       rmassflag = 1;
-      if (flag) masses(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        masses(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Bonds") {
-      if (nbonds == 0)
-        error->all(FLERR,"Found Bonds section but no nbonds setting in header");
+      if (nbonds == 0) error->all(FLERR, "Found Bonds section but no nbonds setting in header");
       bondflag = tag_require = 1;
-      bonds(flag,line);
+      bonds(flag, line);
     } else if (keyword == "Angles") {
-      if (nangles == 0)
-        error->all(FLERR,"Found Angles section but no nangles setting in header");
+      if (nangles == 0) error->all(FLERR, "Found Angles section but no nangles setting in header");
       angleflag = tag_require = 1;
-      angles(flag,line);
+      angles(flag, line);
     } else if (keyword == "Dihedrals") {
-      if (ndihedrals == 0) error->all(FLERR,"Found Dihedrals section"
-                                      "but no ndihedrals setting in header");
+      if (ndihedrals == 0)
+        error->all(FLERR,
+                   "Found Dihedrals section"
+                   "but no ndihedrals setting in header");
       dihedralflag = tag_require = 1;
-      dihedrals(flag,line);
+      dihedrals(flag, line);
     } else if (keyword == "Impropers") {
-      if (nimpropers == 0) error->all(FLERR,"Found Impropers section"
-                                      "but no nimpropers setting in header");
+      if (nimpropers == 0)
+        error->all(FLERR,
+                   "Found Impropers section"
+                   "but no nimpropers setting in header");
       improperflag = tag_require = 1;
-      impropers(flag,line);
+      impropers(flag, line);
 
     } else if (keyword == "Special Bond Counts") {
       nspecialflag = 1;
-      nspecial_read(flag,line);
+      nspecial_read(flag, line);
     } else if (keyword == "Special Bonds") {
       specialflag = tag_require = 1;
-      if (flag) special_read(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        special_read(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Shake Flags") {
       shakeflagflag = 1;
-      if (flag) shakeflag_read(line);
-      else skip_lines(natoms,line,keyword);
+      if (flag)
+        shakeflag_read(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Shake Atoms") {
       shakeatomflag = tag_require = 1;
       if (shaketypeflag) shakeflag = 1;
       if (!shakeflagflag)
-        error->all(FLERR,"Shake Flags section must come before Shake Atoms section");
-      if (flag) shakeatom_read(line);
-      else skip_lines(natoms,line,keyword);
+        error->all(FLERR, "Shake Flags section must come before Shake Atoms section");
+      if (flag)
+        shakeatom_read(line);
+      else
+        skip_lines(natoms, line, keyword);
     } else if (keyword == "Shake Bond Types") {
       shaketypeflag = 1;
       if (shakeatomflag) shakeflag = 1;
       if (!shakeflagflag)
-        error->all(FLERR,"Shake Flags section must come before Shake Bonds section");
-      if (flag) shaketype_read(line);
-      else skip_lines(natoms,line,keyword);
+        error->all(FLERR, "Shake Flags section must come before Shake Bonds section");
+      if (flag)
+        shaketype_read(line);
+      else
+        skip_lines(natoms, line, keyword);
 
     } else if (keyword == "Body Integers") {
       if (bodyflag == 0 || nibody == 0)
-        error->all(FLERR,"Found Body Integers section but no setting in header");
+        error->all(FLERR, "Found Body Integers section but no setting in header");
       ibodyflag = 1;
-      body(flag,0,line);
+      body(flag, 0, line);
     } else if (keyword == "Body Doubles") {
       if (bodyflag == 0 || ndbody == 0)
-        error->all(FLERR,"Found Body Doubles section but no setting in header");
+        error->all(FLERR, "Found Body Doubles section but no setting in header");
       dbodyflag = 1;
-      body(flag,1,line);
+      body(flag, 1, line);
     } else {
 
       // Error: Either a too long/short section or a typo in the keyword
 
-      if (utils::strmatch(keyword,"^[A-Za-z ]+$"))
-        error->one(FLERR,"Unknown section '{}' in molecule file\n",keyword);
-      else error->one(FLERR,"Unexpected line in molecule file "
-                      "while looking for the next section:\n{}",line);
+      if (utils::strmatch(keyword, "^[A-Za-z ]+$"))
+        error->one(FLERR, "Unknown section '{}' in molecule file\n", keyword);
+      else
+        error->one(FLERR,
+                   "Unexpected line in molecule file while looking for the next section:\n{}",
+                   line);
     }
-    keyword = parse_keyword(1,line);
+    keyword = parse_keyword(1, line);
   }
 
   // error check
 
   if (flag == 0) {
     if ((nspecialflag && !specialflag) || (!nspecialflag && specialflag))
-      error->all(FLERR,"Molecule file needs both Special Bond sections");
-    if (specialflag && !bondflag)
-      error->all(FLERR,"Molecule file has special flags but no bonds");
+      error->all(FLERR, "Molecule file needs both Special Bond sections");
+    if (specialflag && !bondflag) error->all(FLERR, "Molecule file has special flags but no bonds");
     if ((shakeflagflag || shakeatomflag || shaketypeflag) && !shakeflag)
-      error->all(FLERR,"Molecule file shake info is incomplete");
+      error->all(FLERR, "Molecule file shake info is incomplete");
     if (bodyflag && nibody && ibodyflag == 0)
-      error->all(FLERR,"Molecule file has no Body Integers section");
+      error->all(FLERR, "Molecule file has no Body Integers section");
     if (bodyflag && ndbody && dbodyflag == 0)
-      error->all(FLERR,"Molecule file has no Body Doubles section");
+      error->all(FLERR, "Molecule file has no Body Doubles section");
     if (nfragments > 0 && !fragmentflag)
-      error->all(FLERR,"Molecule file has no Fragments section");
+      error->all(FLERR, "Molecule file has no Fragments section");
   }
 
   // auto-generate special bonds if needed and not in file
 
   if (bondflag && specialflag == 0) {
     if (domain->box_exist == 0)
-      error->all(FLERR,"Cannot auto-generate special bonds before simulation box is defined");
+      error->all(FLERR, "Cannot auto-generate special bonds before simulation box is defined");
 
     if (flag) {
       special_generate();
@@ -657,12 +695,10 @@ void Molecule::read(int flag)
 
   if (bodyflag) {
     radiusflag = 1;
-    if (natoms != 1)
-      error->all(FLERR,"Molecule natoms must be 1 for body particle");
-    if (sizescale != 1.0)
-      error->all(FLERR,"Molecule sizescale must be 1.0 for body particle");
+    if (natoms != 1) error->all(FLERR, "Molecule natoms must be 1 for body particle");
+    if (sizescale != 1.0) error->all(FLERR, "Molecule sizescale must be 1.0 for body particle");
     if (flag) {
-      radius[0] = avec_body->radius_body(nibody,ndbody,ibodyparams,dbodyparams);
+      radius[0] = avec_body->radius_body(nibody, ndbody, ibodyparams, dbodyparams);
       maxradius = radius[0];
     }
   }
@@ -685,11 +721,11 @@ void Molecule::coords(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Coords section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Coords section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Coords section of molecule file");
+        error->all(FLERR, "Invalid atom index in Coords section of molecule file");
       count[iatom]++;
       x[iatom][0] = values.next_double();
       x[iatom][1] = values.next_double();
@@ -700,16 +736,18 @@ void Molecule::coords(char *line)
       x[iatom][2] *= sizescale;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Coords section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Coords section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++)
-    if (count[i] == 0) error->all(FLERR,"Atom {} missing in Coords section of molecule file",i+1);
+    if (count[i] == 0)
+      error->all(FLERR, "Atom {} missing in Coords section of molecule file", i + 1);
 
   if (domain->dimension == 2) {
     for (int i = 0; i < natoms; i++)
       if (x[i][2] != 0.0)
-        error->all(FLERR,"Z coord in molecule file for atom {} must be 0.0 for 2d-simulation",i+1);
+        error->all(FLERR, "Z coord in molecule file for atom {} must be 0.0 for 2d-simulation",
+                   i + 1);
   }
 }
 
@@ -718,38 +756,59 @@ void Molecule::coords(char *line)
    set ntypes = max of any atom type
 ------------------------------------------------------------------------- */
 
+// clang-format on
 void Molecule::types(char *line)
 {
+  const std::string location = "Types section of molecule file";
+  std::string typestr;
   for (int i = 0; i < natoms; i++) count[i] = 0;
-  try {
-    for (int i = 0; i < natoms; i++) {
-      readline(line);
 
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Types section of molecule file: {}",line);
-
-      int iatom = values.next_int() - 1;
-      if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Types section of molecule file");
-      count[iatom]++;
-      type[iatom] = values.next_int();
-      type[iatom] += toffset;
+  for (int i = 0; i < natoms; i++) {
+    readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 2) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+
+    int iatom = utils::inumeric(FLERR, values[0], false, lmp);
+    if (iatom < 1 || iatom > natoms)
+      error->all(FLERR, "Invalid atom index {} in {}: {}", iatom, location, utils::trim(line));
+    count[--iatom]++;
+
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        type[iatom] = utils::inumeric(FLERR, typestr, false, lmp);
+        type[iatom] += toffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid atom type {} in {}: {}", typestr, location, utils::trim(line));
+        type[iatom] = atom->lmap->find(typestr, Atom::ATOM);
+        if (type[iatom] == -1)
+          error->all(FLERR, "Unknown atom type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
-  } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Types section of molecule file: {}\n{}",e.what(),line);
   }
 
   for (int i = 0; i < natoms; i++) {
-    if (count[i] == 0) error->all(FLERR,"Atom {} missing in Types section of molecule file",i+1);
-
+    if (count[i] == 0) error->all(FLERR, "Atom {} missing in {}", i + 1, location);
     if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes)))
-      error->all(FLERR,"Invalid atom type {} for atom {} in molecule file",type[i],i+1);
-
-    ntypes = MAX(ntypes,type[i]);
+      error->all(FLERR, "Invalid atom type {} for atom {} in molecule file", type[i], i + 1);
+    ntypes = MAX(ntypes, type[i]);
   }
 }
-
+// clang-format off
 /* ----------------------------------------------------------------------
    read molecules from file
    set nmolecules = max of any molecule type
@@ -763,29 +822,28 @@ void Molecule::molecules(char *line)
       readline(line);
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Molecules section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Molecules section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Molecules section of molecule file");
+        error->all(FLERR, "Invalid atom index in Molecules section of molecule file");
       count[iatom]++;
       molecule[iatom] = values.next_tagint();
       // molecule[iatom] += moffset; // placeholder for possible molecule offset
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Molecules section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Molecules section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Molecules section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Molecules section of molecule file", i + 1);
   }
   for (int i = 0; i < natoms; i++) {
     if (molecule[i] < 0)
-      error->all(FLERR,"Invalid molecule ID {} for atom {} in molecule file",molecule[i],i+1);
+      error->all(FLERR, "Invalid molecule ID {} for atom {} in molecule file", molecule[i], i + 1);
   }
-  for (int i = 0; i < natoms; i++)
-    nmolecules = MAX(nmolecules,molecule[i]);
+  for (int i = 0; i < natoms; i++) nmolecules = MAX(nmolecules, molecule[i]);
 }
 
 /* ----------------------------------------------------------------------
@@ -800,22 +858,25 @@ void Molecule::fragments(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
 
-      if ((int)values.count() > natoms+1)
-        error->all(FLERR,"Too many atoms per fragment in Fragments section of molecule file");
+      if ((int) values.count() > natoms + 1)
+        error->all(FLERR, "Too many atoms per fragment in Fragments section of molecule file");
 
       fragmentnames[i] = values.next_string();
 
       while (values.has_next()) {
-        int iatom = values.next_int()-1;
+        int iatom = values.next_int() - 1;
         if (iatom < 0 || iatom >= natoms)
-          error->all(FLERR,"Invalid atom ID {} for fragment {} in Fragments section of "
-                     "molecule file", iatom+1, fragmentnames[i]);
+          error->all(FLERR,
+                     "Invalid atom ID {} for fragment {} in Fragments section of molecule file",
+                     iatom + 1, fragmentnames[i]);
         fragmentmask[i][iatom] = 1;
       }
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid atom ID in Fragments section of "
-               "molecule file: {}\n{}", e.what(),line);
+    error->all(FLERR,
+               "Invalid atom ID in Fragments section of "
+               "molecule file: {}\n{}",
+               e.what(), line);
   }
 }
 
@@ -831,23 +892,23 @@ void Molecule::charges(char *line)
       readline(line);
 
       ValueTokenizer values(utils::trim_comment(line));
-      if ((int)values.count() != 2)
-        error->all(FLERR,"Invalid line in Charges section of molecule file: {}",line);
+      if ((int) values.count() != 2)
+        error->all(FLERR, "Invalid line in Charges section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Charges section of molecule file");
+        error->all(FLERR, "Invalid atom index in Charges section of molecule file");
 
       count[iatom]++;
       q[iatom] = values.next_double();
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Charges section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Charges section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Charges section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Charges section of molecule file", i + 1);
   }
 }
 
@@ -865,25 +926,25 @@ void Molecule::diameters(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Diameters section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Diameters section of molecule file: {}", line);
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Diameters section of molecule file");
+        error->all(FLERR, "Invalid atom index in Diameters section of molecule file");
       count[iatom]++;
       radius[iatom] = values.next_double();
       radius[iatom] *= sizescale;
       radius[iatom] *= 0.5;
-      maxradius = MAX(maxradius,radius[iatom]);
+      maxradius = MAX(maxradius, radius[iatom]);
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Diameters section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Diameters section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
     if (count[i] == 0)
-      error->all(FLERR,"Atom {} missing in Diameters section of molecule file",i+1);
+      error->all(FLERR, "Atom {} missing in Diameters section of molecule file", i + 1);
     if (radius[i] < 0.0)
-      error->all(FLERR,"Invalid atom diameter {} for atom {} in molecule file", radius[i], i+1);
+      error->all(FLERR, "Invalid atom diameter {} for atom {} in molecule file", radius[i], i + 1);
   }
 }
 
@@ -900,25 +961,24 @@ void Molecule::masses(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 2)
-        error->all(FLERR,"Invalid line in Masses section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Masses section of molecule file: {}", line);
 
       int iatom = values.next_int() - 1;
       if (iatom < 0 || iatom >= natoms)
-        error->all(FLERR,"Invalid atom index in Masses section of molecule file");
+        error->all(FLERR, "Invalid atom index in Masses section of molecule file");
       count[iatom]++;
       rmass[iatom] = values.next_double();
-      rmass[iatom] *= sizescale*sizescale*sizescale;
+      rmass[iatom] *= sizescale * sizescale * sizescale;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Masses section of molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Masses section of molecule file: {}\n{}", e.what(), line);
   }
 
   for (int i = 0; i < natoms; i++) {
-    if (count[i] == 0)   error->all(FLERR,"Atom {} missing in Masses "
-                                                    "section of molecule file",i+1);
+    if (count[i] == 0)
+      error->all(FLERR, "Atom {} missing in Masses section of molecule file", i + 1);
     if (rmass[i] <= 0.0)
-      error->all(FLERR,"Invalid atom mass {} for atom {} "
-                                   "in molecule file", radius[i], i+1);
+      error->all(FLERR, "Invalid atom mass {} for atom {} in molecule file", radius[i], i + 1);
   }
 }
 
@@ -932,8 +992,10 @@ void Molecule::masses(char *line)
 
 void Molecule::bonds(int flag, char *line)
 {
+  const std::string location = "Bonds section of molecule file";
   int itype;
-  tagint m,atom1,atom2;
+  tagint m, atom1, atom2;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -943,42 +1005,59 @@ void Molecule::bonds(int flag, char *line)
 
   for (int i = 0; i < nbonds; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 4) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Bonds section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Bonds section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += boffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid bond type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::BOND);
+        if (itype == -1)
+          error->all(FLERR, "Unknown bond type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += boffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2))
-      error->all(FLERR,"Invalid atom ID in Bonds section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nbondtypes)))
-      error->all(FLERR,"Invalid bond type in Bonds section of molecule file");
+      error->all(FLERR, "Invalid bond type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom1-1;
-      nbondtypes = MAX(nbondtypes,itype);
+      m = atom1 - 1;
+      nbondtypes = MAX(nbondtypes, itype);
       bond_type[m][num_bond[m]] = itype;
       bond_atom[m][num_bond[m]] = atom2;
       num_bond[m]++;
       if (newton_bond == 0) {
-        m = atom2-1;
+        m = atom2 - 1;
         bond_type[m][num_bond[m]] = itype;
         bond_atom[m][num_bond[m]] = atom1;
         num_bond[m]++;
       }
     } else {
-      count[atom1-1]++;
-      if (newton_bond == 0) count[atom2-1]++;
+      count[atom1 - 1]++;
+      if (newton_bond == 0) count[atom2 - 1]++;
     }
   }
 
@@ -986,8 +1065,7 @@ void Molecule::bonds(int flag, char *line)
 
   if (flag == 0) {
     bond_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      bond_per_atom = MAX(bond_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) bond_per_atom = MAX(bond_per_atom, count[i]);
   }
 }
 
@@ -1000,8 +1078,10 @@ void Molecule::bonds(int flag, char *line)
 
 void Molecule::angles(int flag, char *line)
 {
+  const std::string location = "Angles section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3;
+  tagint m, atom1, atom2, atom3;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1011,46 +1091,62 @@ void Molecule::angles(int flag, char *line)
 
   for (int i = 0; i < nangles; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 5) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 5)
-        error->all(FLERR,"Invalid line in Angles section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Angles section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += aoffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid angle type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::ANGLE);
+        if (itype == -1)
+          error->all(FLERR, "Unknown angle type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += aoffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
-      error->all(FLERR,"Invalid atom ID in Angles section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nangletypes)))
-      error->all(FLERR,"Invalid angle type in Angles section of molecule file");
+      error->all(FLERR, "Invalid angle type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      nangletypes = MAX(nangletypes,itype);
+      m = atom2 - 1;
+      nangletypes = MAX(nangletypes, itype);
       angle_type[m][num_angle[m]] = itype;
       angle_atom1[m][num_angle[m]] = atom1;
       angle_atom2[m][num_angle[m]] = atom2;
       angle_atom3[m][num_angle[m]] = atom3;
       num_angle[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         angle_type[m][num_angle[m]] = itype;
         angle_atom1[m][num_angle[m]] = atom1;
         angle_atom2[m][num_angle[m]] = atom2;
         angle_atom3[m][num_angle[m]] = atom3;
         num_angle[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         angle_type[m][num_angle[m]] = itype;
         angle_atom1[m][num_angle[m]] = atom1;
         angle_atom2[m][num_angle[m]] = atom2;
@@ -1058,10 +1154,10 @@ void Molecule::angles(int flag, char *line)
         num_angle[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
       }
     }
   }
@@ -1070,8 +1166,7 @@ void Molecule::angles(int flag, char *line)
 
   if (flag == 0) {
     angle_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      angle_per_atom = MAX(angle_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) angle_per_atom = MAX(angle_per_atom, count[i]);
   }
 }
 
@@ -1084,8 +1179,10 @@ void Molecule::angles(int flag, char *line)
 
 void Molecule::dihedrals(int flag, char *line)
 {
+  const std::string location = "Dihedrals section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3,atom4;
+  tagint m, atom1, atom2, atom3, atom4;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1095,37 +1192,52 @@ void Molecule::dihedrals(int flag, char *line)
 
   for (int i = 0; i < ndihedrals; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 6) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 6)
-        error->all(FLERR,"Invalid line in Dihedrals section of molecule file: {}",line);
-
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-      atom4 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Dihedrals section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += doffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid dihedral type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::DIHEDRAL);
+        if (itype == -1)
+          error->all(FLERR, "Unknown dihedral type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += doffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+    atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom4 <= 0) || (atom4 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
-        (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
-      error->all(FLERR,"Invalid atom ID in dihedrals section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) ||
+        (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) ||
+        (atom3 == atom4))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->ndihedraltypes)))
-      error->all(FLERR,"Invalid dihedral type in Dihedrals section of molecule file");
+      error->all(FLERR, "Invalid dihedral type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      ndihedraltypes = MAX(ndihedraltypes,itype);
+      m = atom2 - 1;
+      ndihedraltypes = MAX(ndihedraltypes, itype);
       dihedral_type[m][num_dihedral[m]] = itype;
       dihedral_atom1[m][num_dihedral[m]] = atom1;
       dihedral_atom2[m][num_dihedral[m]] = atom2;
@@ -1133,21 +1245,21 @@ void Molecule::dihedrals(int flag, char *line)
       dihedral_atom4[m][num_dihedral[m]] = atom4;
       num_dihedral[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
         dihedral_atom3[m][num_dihedral[m]] = atom3;
         dihedral_atom4[m][num_dihedral[m]] = atom4;
         num_dihedral[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
         dihedral_atom3[m][num_dihedral[m]] = atom3;
         dihedral_atom4[m][num_dihedral[m]] = atom4;
         num_dihedral[m]++;
-        m = atom4-1;
+        m = atom4 - 1;
         dihedral_type[m][num_dihedral[m]] = itype;
         dihedral_atom1[m][num_dihedral[m]] = atom1;
         dihedral_atom2[m][num_dihedral[m]] = atom2;
@@ -1156,11 +1268,11 @@ void Molecule::dihedrals(int flag, char *line)
         num_dihedral[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
-        count[atom4-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
+        count[atom4 - 1]++;
       }
     }
   }
@@ -1169,8 +1281,7 @@ void Molecule::dihedrals(int flag, char *line)
 
   if (flag == 0) {
     dihedral_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      dihedral_per_atom = MAX(dihedral_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) dihedral_per_atom = MAX(dihedral_per_atom, count[i]);
   }
 }
 
@@ -1183,8 +1294,10 @@ void Molecule::dihedrals(int flag, char *line)
 
 void Molecule::impropers(int flag, char *line)
 {
+  const std::string location = "Impropers section of molecule file";
   int itype;
-  tagint m,atom1,atom2,atom3,atom4;
+  tagint m, atom1, atom2, atom3, atom4;
+  std::string typestr;
   int newton_bond = force->newton_bond;
 
   if (flag == 0)
@@ -1194,36 +1307,52 @@ void Molecule::impropers(int flag, char *line)
 
   for (int i = 0; i < nimpropers; i++) {
     readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 6) error->all(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
 
-    try {
-      ValueTokenizer values(utils::trim_comment(line));
-      if (values.count() != 6)
-        error->all(FLERR,"Invalid line in Impropers section of molecule file: {}",line);
-      values.next_int();
-      itype = values.next_int();
-      atom1 = values.next_tagint();
-      atom2 = values.next_tagint();
-      atom3 = values.next_tagint();
-      atom4 = values.next_tagint();
-    } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Impropers section of molecule file: {}\n{}",e.what(),line);
+    typestr = utils::utf8_subst(values[1]);
+    switch (utils::is_type(typestr)) {
+      case 0: {    // numeric
+        itype = utils::inumeric(FLERR, typestr, false, lmp);
+        itype += ioffset;
+        break;
+      }
+      case 1: {    // type label
+        if (!atom->labelmapflag)
+          error->all(FLERR, "Invalid improper type {} in {}: {}", typestr, location, utils::trim(line));
+        itype = atom->lmap->find(typestr, Atom::IMPROPER);
+        if (itype == -1)
+          error->all(FLERR, "Unknown improper type {} in {}: {}", typestr, location, utils::trim(line));
+        break;
+      }
+      default:    // invalid
+        error->one(FLERR, "Invalid format in {}: {}", location, utils::trim(line));
+        break;
     }
 
-    itype += ioffset;
+    atom1 = utils::tnumeric(FLERR, values[2], false, lmp);
+    atom2 = utils::tnumeric(FLERR, values[3], false, lmp);
+    atom3 = utils::tnumeric(FLERR, values[4], false, lmp);
+    atom4 = utils::tnumeric(FLERR, values[5], false, lmp);
 
-    if ((atom1 <= 0) || (atom1 > natoms) ||
-        (atom2 <= 0) || (atom2 > natoms) ||
-        (atom3 <= 0) || (atom3 > natoms) ||
-        (atom4 <= 0) || (atom4 > natoms) ||
-        (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
-        (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
-      error->all(FLERR,"Invalid atom ID in impropers section of molecule file");
+    if ((atom1 <= 0) || (atom1 > natoms) || (atom2 <= 0) || (atom2 > natoms) || (atom3 <= 0) ||
+        (atom3 > natoms) || (atom4 <= 0) || (atom4 > natoms) || (atom1 == atom2) ||
+        (atom1 == atom3) || (atom1 == atom4) || (atom2 == atom3) || (atom2 == atom4) ||
+        (atom3 == atom4))
+      error->all(FLERR, "Invalid atom ID in {}: {}", location, utils::trim(line));
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nimpropertypes)))
-      error->all(FLERR,"Invalid improper type in Impropers section of molecule file");
+      error->all(FLERR, "Invalid improper type in {}: {}", location, utils::trim(line));
 
     if (flag) {
-      m = atom2-1;
-      nimpropertypes = MAX(nimpropertypes,itype);
+      m = atom2 - 1;
+      nimpropertypes = MAX(nimpropertypes, itype);
       improper_type[m][num_improper[m]] = itype;
       improper_atom1[m][num_improper[m]] = atom1;
       improper_atom2[m][num_improper[m]] = atom2;
@@ -1231,21 +1360,21 @@ void Molecule::impropers(int flag, char *line)
       improper_atom4[m][num_improper[m]] = atom4;
       num_improper[m]++;
       if (newton_bond == 0) {
-        m = atom1-1;
+        m = atom1 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
         improper_atom3[m][num_improper[m]] = atom3;
         improper_atom4[m][num_improper[m]] = atom4;
         num_improper[m]++;
-        m = atom3-1;
+        m = atom3 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
         improper_atom3[m][num_improper[m]] = atom3;
         improper_atom4[m][num_improper[m]] = atom4;
         num_improper[m]++;
-        m = atom4-1;
+        m = atom4 - 1;
         improper_type[m][num_improper[m]] = itype;
         improper_atom1[m][num_improper[m]] = atom1;
         improper_atom2[m][num_improper[m]] = atom2;
@@ -1254,11 +1383,11 @@ void Molecule::impropers(int flag, char *line)
         num_improper[m]++;
       }
     } else {
-      count[atom2-1]++;
+      count[atom2 - 1]++;
       if (newton_bond == 0) {
-        count[atom1-1]++;
-        count[atom3-1]++;
-        count[atom4-1]++;
+        count[atom1 - 1]++;
+        count[atom3 - 1]++;
+        count[atom4 - 1]++;
       }
     }
   }
@@ -1267,8 +1396,7 @@ void Molecule::impropers(int flag, char *line)
 
   if (flag == 0) {
     improper_per_atom = 0;
-    for (int i = 0; i < natoms; i++)
-      improper_per_atom = MAX(improper_per_atom,count[i]);
+    for (int i = 0; i < natoms; i++) improper_per_atom = MAX(improper_per_atom, count[i]);
   }
 }
 
@@ -1290,21 +1418,22 @@ void Molecule::nspecial_read(int flag, char *line)
     try {
       ValueTokenizer values(utils::trim_comment(line));
       if (values.count() != 4)
-        error->all(FLERR,"Invalid line in Special Bond Counts section of molecule file: {}",line);
+        error->all(FLERR, "Invalid line in Special Bond Counts section of molecule file: {}", line);
       values.next_int();
       c1 = values.next_tagint();
       c2 = values.next_tagint();
       c3 = values.next_tagint();
     } catch (TokenizerException &e) {
-      error->all(FLERR,"Invalid line in Special Bond Counts section of "
-                 "molecule file: {}\n{}",e.what(),line);
+      error->all(FLERR, "Invalid line in Special Bond Counts section of molecule file: {}\n{}",
+                 e.what(), line);
     }
 
     if (flag) {
       nspecial[i][0] = c1;
-      nspecial[i][1] = c1+c2;
-      nspecial[i][2] = c1+c2+c3;
-    } else maxspecial = MAX(maxspecial,c1+c2+c3);
+      nspecial[i][1] = c1 + c2;
+      nspecial[i][2] = c1 + c2 + c3;
+    } else
+      maxspecial = MAX(maxspecial, c1 + c2 + c3);
   }
 }
 
@@ -1321,21 +1450,20 @@ void Molecule::special_read(char *line)
       ValueTokenizer values(utils::trim_comment(line));
       int nwords = values.count();
 
-      if (nwords != nspecial[i][2]+1)
-        error->all(FLERR,"Molecule file special list does not match special count");
+      if (nwords != nspecial[i][2] + 1)
+        error->all(FLERR, "Molecule file special list does not match special count");
 
-      values.next_int(); // ignore
+      values.next_int();    // ignore
 
       for (int m = 1; m < nwords; m++) {
-        special[i][m-1] = values.next_tagint();
-        if (special[i][m-1] <= 0 || special[i][m-1] > natoms ||
-            special[i][m-1] == i+1)
-          error->all(FLERR,"Invalid atom index in Special Bonds section of molecule file");
+        special[i][m - 1] = values.next_tagint();
+        if (special[i][m - 1] <= 0 || special[i][m - 1] > natoms || special[i][m - 1] == i + 1)
+          error->all(FLERR, "Invalid atom index in Special Bonds section of molecule file");
       }
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid line in Special Bonds section of "
-               "molecule file: {}\n{}",e.what(),line);
+    error->all(FLERR, "Invalid line in Special Bonds section of molecule file: {}\n{}", e.what(),
+               line);
   }
 }
 
@@ -1346,13 +1474,13 @@ void Molecule::special_read(char *line)
 void Molecule::special_generate()
 {
   int newton_bond = force->newton_bond;
-  tagint atom1,atom2;
+  tagint atom1, atom2;
 
   // temporary array for special atoms
 
   tagint **tmpspecial;
-  memory->create(tmpspecial,natoms,atom->maxspecial,"molecule:tmpspecial");
-  memset(&tmpspecial[0][0],0,sizeof(tagint)*natoms*atom->maxspecial);
+  memory->create(tmpspecial, natoms, atom->maxspecial, "molecule:tmpspecial");
+  memset(&tmpspecial[0][0], 0, sizeof(tagint) * natoms * atom->maxspecial);
 
   for (int i = 0; i < natoms; i++) count[i] = 0;
 
@@ -1362,11 +1490,11 @@ void Molecule::special_generate()
     for (int i = 0; i < natoms; i++) {
       for (int j = 0; j < num_bond[i]; j++) {
         atom1 = i;
-        atom2 = bond_atom[i][j]-1;
+        atom2 = bond_atom[i][j] - 1;
         nspecial[i][0]++;
         nspecial[atom2][0]++;
         if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial)
-          error->all(FLERR,"Molecule auto special bond generation overflow");
+          error->all(FLERR, "Molecule auto special bond generation overflow");
         tmpspecial[i][count[i]++] = atom2 + 1;
         tmpspecial[atom2][count[atom2]++] = i + 1;
       }
@@ -1378,7 +1506,7 @@ void Molecule::special_generate()
         atom1 = i;
         atom2 = bond_atom[i][j];
         if (count[atom1] >= atom->maxspecial)
-          error->all(FLERR,"Molecule auto special bond generation overflow");
+          error->all(FLERR, "Molecule auto special bond generation overflow");
         tmpspecial[i][count[atom1]++] = atom2;
       }
     }
@@ -1391,18 +1519,18 @@ void Molecule::special_generate()
   int dedup;
   for (int i = 0; i < natoms; i++) {
     for (int m = 0; m < nspecial[i][0]; m++) {
-      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m] - 1][0]; j++) {
         dedup = 0;
-        for (int k =0; k < count[i]; k++) {
-          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
-              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
+        for (int k = 0; k < count[i]; k++) {
+          if (tmpspecial[tmpspecial[i][m] - 1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m] - 1][j] == i + 1) {
             dedup = 1;
           }
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
-            error->all(FLERR,"Molecule auto special bond generation overflow");
-          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
+            error->all(FLERR, "Molecule auto special bond generation overflow");
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m] - 1][j];
           nspecial[i][1]++;
         }
       }
@@ -1415,18 +1543,18 @@ void Molecule::special_generate()
 
   for (int i = 0; i < natoms; i++) {
     for (int m = nspecial[i][0]; m < nspecial[i][1]; m++) {
-      for (int j = 0; j < nspecial[tmpspecial[i][m]-1][0]; j++) {
+      for (int j = 0; j < nspecial[tmpspecial[i][m] - 1][0]; j++) {
         dedup = 0;
-        for (int k =0; k < count[i]; k++) {
-          if (tmpspecial[tmpspecial[i][m]-1][j] == tmpspecial[i][k] ||
-              tmpspecial[tmpspecial[i][m]-1][j] == i+1) {
+        for (int k = 0; k < count[i]; k++) {
+          if (tmpspecial[tmpspecial[i][m] - 1][j] == tmpspecial[i][k] ||
+              tmpspecial[tmpspecial[i][m] - 1][j] == i + 1) {
             dedup = 1;
           }
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
-            error->all(FLERR,"Molecule auto special bond generation overflow");
-          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
+            error->all(FLERR, "Molecule auto special bond generation overflow");
+          tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m] - 1][j];
           nspecial[i][2]++;
         }
       }
@@ -1434,13 +1562,11 @@ void Molecule::special_generate()
   }
 
   maxspecial = 0;
-  for (int i = 0; i < natoms; i++)
-    maxspecial = MAX(maxspecial,nspecial[i][2]);
+  for (int i = 0; i < natoms; i++) maxspecial = MAX(maxspecial, nspecial[i][2]);
 
-  memory->create(special,natoms,maxspecial,"molecule:special");
+  memory->create(special, natoms, maxspecial, "molecule:special");
   for (int i = 0; i < natoms; i++)
-    for (int j = 0; j < nspecial[i][2]; j++)
-      special[i][j] = tmpspecial[i][j];
+    for (int j = 0; j < nspecial[i][2]; j++) special[i][j] = tmpspecial[i][j];
 
   memory->destroy(tmpspecial);
 }
@@ -1457,19 +1583,18 @@ void Molecule::shakeflag_read(char *line)
 
       ValueTokenizer values(utils::trim_comment(line));
 
-      if (values.count() != 2)
-        error->all(FLERR,"Invalid Shake Flags section in molecule file");
+      if (values.count() != 2) error->all(FLERR, "Invalid Shake Flags section in molecule file");
 
       values.next_int();
       shake_flag[i] = values.next_int();
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid Shake Flags section in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid Shake Flags section in molecule file: {}", e.what());
   }
 
   for (int i = 0; i < natoms; i++)
     if (shake_flag[i] < 0 || shake_flag[i] > 4)
-      error->all(FLERR,"Invalid shake flag in molecule file");
+      error->all(FLERR, "Invalid shake flag in molecule file");
 }
 
 /* ----------------------------------------------------------------------
@@ -1478,7 +1603,7 @@ void Molecule::shakeflag_read(char *line)
 
 void Molecule::shakeatom_read(char *line)
 {
-  int nmatch=0, nwant=0;
+  int nmatch = 0, nwant = 0;
   try {
     for (int i = 0; i < natoms; i++) {
       readline(line);
@@ -1525,15 +1650,14 @@ void Molecule::shakeatom_read(char *line)
           break;
 
         default:
-          error->all(FLERR,"Invalid shake atom in molecule file");
+          error->all(FLERR, "Invalid shake atom in molecule file");
       }
 
-      if (nmatch != nwant)
-        error->all(FLERR,"Invalid shake atom in molecule file");
+      if (nmatch != nwant) error->all(FLERR, "Invalid shake atom in molecule file");
     }
 
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid shake atom in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid shake atom in molecule file: {}", e.what());
   }
 
   for (int i = 0; i < natoms; i++) {
@@ -1541,7 +1665,7 @@ void Molecule::shakeatom_read(char *line)
     if (m == 1) m = 3;
     for (int j = 0; j < m; j++)
       if (shake_atom[i][j] <= 0 || shake_atom[i][j] > natoms)
-        error->all(FLERR,"Invalid shake atom in molecule file");
+        error->all(FLERR, "Invalid shake atom in molecule file");
   }
 }
 
@@ -1551,69 +1675,97 @@ void Molecule::shakeatom_read(char *line)
 
 void Molecule::shaketype_read(char *line)
 {
-  try {
-    int nmatch=0, nwant=0;
-    for (int i = 0; i < natoms; i++) {
-      readline(line);
-
-      ValueTokenizer values(utils::trim_comment(line));
-      nmatch = values.count();
-
-      switch (shake_flag[i]) {
-        case 1:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          shake_type[i][2] = values.next_int();
-          nwant = 4;
-          break;
-
-        case 2:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          nwant = 2;
-          break;
-
-        case 3:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          nwant = 3;
-          break;
-
-        case 4:
-          values.next_int();
-          shake_type[i][0] = values.next_int();
-          shake_type[i][1] = values.next_int();
-          shake_type[i][2] = values.next_int();
-          nwant = 4;
-          break;
-
-        case 0:
-          values.next_int();
-          nwant = 1;
-          break;
-
-        default:
-          error->all(FLERR,"Invalid shake type data in molecule file");
+  int nmatch = 0, nwant = 0;
+  for (int i = 0; i < natoms; i++) {
+    readline(line);
+    auto values = Tokenizer(utils::trim(line)).as_vector();
+    nmatch = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nmatch = ii;
+        break;
       }
-
-      if (nmatch != nwant)
-        error->all(FLERR,"Invalid shake type data in molecule file");
     }
-  } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid shake type data in molecule file: {}",e.what());
+    char *subst;
+    switch (shake_flag[i]) {
+      case 1:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[2], Atom::BOND, lmp);
+        if (subst) values[2] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[3], Atom::ANGLE, lmp);
+        if (subst) values[3] = subst;
+        shake_type[i][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : aoffset);
+        delete[] subst;
+
+        nwant = 4;
+        break;
+
+      case 2:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 2;
+        break;
+
+      case 3:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 3;
+        break;
+
+      case 4:
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][0] = utils::inumeric(FLERR, values[1], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][1] = utils::inumeric(FLERR, values[2], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        subst = utils::expand_type(FLERR, values[1], Atom::BOND, lmp);
+        if (subst) values[1] = subst;
+        shake_type[i][2] = utils::inumeric(FLERR, values[3], false, lmp) + ((subst) ? 0 : boffset);
+        delete[] subst;
+
+        nwant = 4;
+        break;
+
+      case 0:
+        nwant = 1;
+        break;
+
+      default:
+        error->all(FLERR, "Invalid shake type values in molecule file");
+    }
+    if (nmatch != nwant) error->all(FLERR, "Invalid shake type data in molecule file");
   }
 
   for (int i = 0; i < natoms; i++) {
     int m = shake_flag[i];
     if (m == 1) m = 3;
-    for (int j = 0; j < m-1; j++)
-      if (shake_type[i][j] <= 0)
-        error->all(FLERR,"Invalid shake bond type in molecule file");
+    for (int j = 0; j < m - 1; j++)
+      if (shake_type[i][j] <= 0) error->all(FLERR, "Invalid shake bond type in molecule file");
     if (shake_flag[i] == 1)
-      if (shake_type[i][2] <= 0)
-        error->all(FLERR,"Invalid shake angle type in molecule file");
+      if (shake_type[i][2] <= 0) error->all(FLERR, "Invalid shake angle type in molecule file");
   }
 }
 
@@ -1636,25 +1788,21 @@ void Molecule::body(int flag, int pflag, char *line)
       ValueTokenizer values(utils::trim_comment(line));
       int ncount = values.count();
 
-      if (ncount == 0)
-        error->all(FLERR,"Too few values in body section of molecule file");
-      if (nword+ncount > nparam)
-        error->all(FLERR,"Too many values in body section of molecule file");
+      if (ncount == 0) error->all(FLERR, "Too few values in body section of molecule file");
+      if (nword + ncount > nparam)
+        error->all(FLERR, "Too many values in body section of molecule file");
 
       if (flag) {
         if (pflag == 0) {
-          while (values.has_next()) {
-            ibodyparams[nword++] = values.next_int();
-          }
+          while (values.has_next()) { ibodyparams[nword++] = values.next_int(); }
         } else {
-          while (values.has_next()) {
-            dbodyparams[nword++] = values.next_double();
-          }
+          while (values.has_next()) { dbodyparams[nword++] = values.next_double(); }
         }
-      } else nword += ncount;
+      } else
+        nword += ncount;
     }
   } catch (TokenizerException &e) {
-    error->all(FLERR,"Invalid body params in molecule file: {}", e.what());
+    error->all(FLERR, "Invalid body params in molecule file: {}", e.what());
   }
 }
 
@@ -1684,7 +1832,7 @@ void Molecule::check_attributes()
   if (rmassflag && !atom->rmass_flag) mismatch = 1;
 
   if (mismatch && me == 0)
-    error->warning(FLERR,"Molecule attributes do not match system attributes");
+    error->warning(FLERR, "Molecule attributes do not match system attributes");
 
   // for all atom styles, check nbondtype,etc
 
@@ -1694,7 +1842,7 @@ void Molecule::check_attributes()
   if (atom->ndihedraltypes < ndihedraltypes) mismatch = 1;
   if (atom->nimpropertypes < nimpropertypes) mismatch = 1;
 
-  if (mismatch) error->all(FLERR,"Molecule topology type exceeds system topology type");
+  if (mismatch) error->all(FLERR, "Molecule topology type exceeds system topology type");
 
   // for molecular atom styles, check bond_per_atom,etc + maxspecial
   // do not check for atom style template, since nothing stored per atom
@@ -1706,13 +1854,13 @@ void Molecule::check_attributes()
     if (atom->avec->impropers_allow && atom->improper_per_atom < improper_per_atom) mismatch = 1;
     if (atom->maxspecial < maxspecial) mismatch = 1;
 
-    if (mismatch) error->all(FLERR,"Molecule topology/atom exceeds system topology/atom");
+    if (mismatch) error->all(FLERR, "Molecule topology/atom exceeds system topology/atom");
   }
 
   // warn if molecule topology defined but no special settings
 
   if (bondflag && !specialflag)
-    if (me == 0) error->warning(FLERR,"Molecule has bond topology but no special bond settings");
+    if (me == 0) error->warning(FLERR, "Molecule has bond topology but no special bond settings");
 }
 
 /* ----------------------------------------------------------------------
@@ -1785,75 +1933,73 @@ void Molecule::initialize()
 
 void Molecule::allocate()
 {
-  if (xflag) memory->create(x,natoms,3,"molecule:x");
-  if (typeflag) memory->create(type,natoms,"molecule:type");
-  if (moleculeflag) memory->create(molecule,natoms,"molecule:molecule");
+  if (xflag) memory->create(x, natoms, 3, "molecule:x");
+  if (typeflag) memory->create(type, natoms, "molecule:type");
+  if (moleculeflag) memory->create(molecule, natoms, "molecule:molecule");
   if (fragmentflag) {
-     fragmentnames.resize(nfragments);
-     memory->create(fragmentmask,nfragments,natoms,"molecule:fragmentmask");
-     for (int i = 0; i < nfragments; i++)
-       for (int j = 0; j < natoms; j++) fragmentmask[i][j] = 0;
+    fragmentnames.resize(nfragments);
+    memory->create(fragmentmask, nfragments, natoms, "molecule:fragmentmask");
+    for (int i = 0; i < nfragments; i++)
+      for (int j = 0; j < natoms; j++) fragmentmask[i][j] = 0;
   }
-  if (qflag) memory->create(q,natoms,"molecule:q");
-  if (radiusflag) memory->create(radius,natoms,"molecule:radius");
-  if (rmassflag) memory->create(rmass,natoms,"molecule:rmass");
+  if (qflag) memory->create(q, natoms, "molecule:q");
+  if (radiusflag) memory->create(radius, natoms, "molecule:radius");
+  if (rmassflag) memory->create(rmass, natoms, "molecule:rmass");
 
   // always allocate num_bond,num_angle,etc and nspecial
   // even if not in molecule file, initialize to 0
   // this is so methods that use these arrays don't have to check they exist
 
-  memory->create(num_bond,natoms,"molecule:num_bond");
+  memory->create(num_bond, natoms, "molecule:num_bond");
   for (int i = 0; i < natoms; i++) num_bond[i] = 0;
-  memory->create(num_angle,natoms,"molecule:num_angle");
+  memory->create(num_angle, natoms, "molecule:num_angle");
   for (int i = 0; i < natoms; i++) num_angle[i] = 0;
-  memory->create(num_dihedral,natoms,"molecule:num_dihedral");
+  memory->create(num_dihedral, natoms, "molecule:num_dihedral");
   for (int i = 0; i < natoms; i++) num_dihedral[i] = 0;
-  memory->create(num_improper,natoms,"molecule:num_improper");
+  memory->create(num_improper, natoms, "molecule:num_improper");
   for (int i = 0; i < natoms; i++) num_improper[i] = 0;
-  memory->create(nspecial,natoms,3,"molecule:nspecial");
-  for (int i = 0; i < natoms; i++)
-    nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
+  memory->create(nspecial, natoms, 3, "molecule:nspecial");
+  for (int i = 0; i < natoms; i++) nspecial[i][0] = nspecial[i][1] = nspecial[i][2] = 0;
 
-  if (specialflag)
-    memory->create(special,natoms,maxspecial,"molecule:special");
+  if (specialflag) memory->create(special, natoms, maxspecial, "molecule:special");
 
   if (bondflag) {
-    memory->create(bond_type,natoms,bond_per_atom,"molecule:bond_type");
-    memory->create(bond_atom,natoms,bond_per_atom,"molecule:bond_atom");
+    memory->create(bond_type, natoms, bond_per_atom, "molecule:bond_type");
+    memory->create(bond_atom, natoms, bond_per_atom, "molecule:bond_atom");
   }
 
   if (angleflag) {
-    memory->create(angle_type,natoms,angle_per_atom,"molecule:angle_type");
-    memory->create(angle_atom1,natoms,angle_per_atom,"molecule:angle_atom1");
-    memory->create(angle_atom2,natoms,angle_per_atom,"molecule:angle_atom2");
-    memory->create(angle_atom3,natoms,angle_per_atom,"molecule:angle_atom3");
+    memory->create(angle_type, natoms, angle_per_atom, "molecule:angle_type");
+    memory->create(angle_atom1, natoms, angle_per_atom, "molecule:angle_atom1");
+    memory->create(angle_atom2, natoms, angle_per_atom, "molecule:angle_atom2");
+    memory->create(angle_atom3, natoms, angle_per_atom, "molecule:angle_atom3");
   }
 
   if (dihedralflag) {
-    memory->create(dihedral_type,natoms,dihedral_per_atom,"molecule:dihedral_type");
-    memory->create(dihedral_atom1,natoms,dihedral_per_atom,"molecule:dihedral_atom1");
-    memory->create(dihedral_atom2,natoms,dihedral_per_atom,"molecule:dihedral_atom2");
-    memory->create(dihedral_atom3,natoms,dihedral_per_atom,"molecule:dihedral_atom3");
-    memory->create(dihedral_atom4,natoms,dihedral_per_atom,"molecule:dihedral_atom4");
+    memory->create(dihedral_type, natoms, dihedral_per_atom, "molecule:dihedral_type");
+    memory->create(dihedral_atom1, natoms, dihedral_per_atom, "molecule:dihedral_atom1");
+    memory->create(dihedral_atom2, natoms, dihedral_per_atom, "molecule:dihedral_atom2");
+    memory->create(dihedral_atom3, natoms, dihedral_per_atom, "molecule:dihedral_atom3");
+    memory->create(dihedral_atom4, natoms, dihedral_per_atom, "molecule:dihedral_atom4");
   }
 
   if (improperflag) {
-    memory->create(improper_type,natoms,improper_per_atom,"molecule:improper_type");
-    memory->create(improper_atom1,natoms,improper_per_atom,"molecule:improper_atom1");
-    memory->create(improper_atom2,natoms,improper_per_atom,"molecule:improper_atom2");
-    memory->create(improper_atom3,natoms,improper_per_atom,"molecule:improper_atom3");
-    memory->create(improper_atom4,natoms,improper_per_atom,"molecule:improper_atom4");
+    memory->create(improper_type, natoms, improper_per_atom, "molecule:improper_type");
+    memory->create(improper_atom1, natoms, improper_per_atom, "molecule:improper_atom1");
+    memory->create(improper_atom2, natoms, improper_per_atom, "molecule:improper_atom2");
+    memory->create(improper_atom3, natoms, improper_per_atom, "molecule:improper_atom3");
+    memory->create(improper_atom4, natoms, improper_per_atom, "molecule:improper_atom4");
   }
 
   if (shakeflag) {
-    memory->create(shake_flag,natoms,"molecule:shake_flag");
-    memory->create(shake_atom,natoms,4,"molecule:shake_flag");
-    memory->create(shake_type,natoms,3,"molecule:shake_flag");
+    memory->create(shake_flag, natoms, "molecule:shake_flag");
+    memory->create(shake_atom, natoms, 4, "molecule:shake_flag");
+    memory->create(shake_type, natoms, 3, "molecule:shake_flag");
   }
 
   if (bodyflag) {
-    if (nibody) memory->create(ibodyparams,nibody,"molecule:ibodyparams");
-    if (ndbody) memory->create(dbodyparams,ndbody,"molecule:dbodyparams");
+    if (nibody) memory->create(ibodyparams, nibody, "molecule:ibodyparams");
+    if (ndbody) memory->create(dbodyparams, ndbody, "molecule:dbodyparams");
   }
 }
 
@@ -1873,9 +2019,7 @@ void Molecule::deallocate()
   memory->destroy(molecule);
   memory->destroy(fragmentmask);
 
-  if (fragmentflag) {
-    fragmentnames.clear();
-  }
+  if (fragmentflag) { fragmentnames.clear(); }
 
   memory->destroy(num_bond);
   memory->destroy(bond_type);
@@ -1924,12 +2068,14 @@ void Molecule::readline(char *line)
 {
   int n;
   if (me == 0) {
-    if (fgets(line,MAXLINE,fp) == nullptr) n = 0;
-    else n = strlen(line) + 1;
+    if (fgets(line, MAXLINE, fp) == nullptr)
+      n = 0;
+    else
+      n = strlen(line) + 1;
   }
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  if (n == 0) error->all(FLERR,"Unexpected end of molecule file");
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
+  MPI_Bcast(&n, 1, MPI_INT, 0, world);
+  if (n == 0) error->all(FLERR, "Unexpected end of molecule file");
+  MPI_Bcast(line, n, MPI_CHAR, 0, world);
 }
 
 /* ----------------------------------------------------------------------
@@ -1948,23 +2094,21 @@ std::string Molecule::parse_keyword(int flag, char *line)
 
     int eof = 0;
     if (me == 0) {
-      if (fgets(line,MAXLINE,fp) == nullptr) eof = 1;
-      while (eof == 0 && strspn(line," \t\n\r") == strlen(line)) {
-        if (fgets(line,MAXLINE,fp) == nullptr) eof = 1;
+      if (fgets(line, MAXLINE, fp) == nullptr) eof = 1;
+      while (eof == 0 && strspn(line, " \t\n\r") == strlen(line)) {
+        if (fgets(line, MAXLINE, fp) == nullptr) eof = 1;
       }
-      if (fgets(line2,MAXLINE,fp) == nullptr) eof = 1;
+      if (fgets(line2, MAXLINE, fp) == nullptr) eof = 1;
     }
 
     // if eof, set keyword empty and return
 
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
-    if (eof) {
-      return {""};
-    }
+    MPI_Bcast(&eof, 1, MPI_INT, 0, world);
+    if (eof) { return {""}; }
 
     // bcast keyword line to all procs
 
-    MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
+    MPI_Bcast(line, MAXLINE, MPI_CHAR, 0, world);
   }
 
   // return non-whitespace and non-comment portion of line
@@ -1980,9 +2124,11 @@ void Molecule::skip_lines(int n, char *line, const std::string &section)
 {
   for (int i = 0; i < n; i++) {
     readline(line);
-    if (utils::strmatch(utils::trim(utils::trim_comment(line)),"^[A-Za-z ]+$"))
-      error->one(FLERR,"Unexpected line in molecule file while "
-                 "skipping {} section:\n{}",section,line);
+    if (utils::strmatch(utils::trim(utils::trim_comment(line)), "^[A-Za-z ]+$"))
+      error->one(FLERR,
+                 "Unexpected line in molecule file while "
+                 "skipping {} section:\n{}",
+                 section, line);
   }
 }
 
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index d7ac1b1e81..9e00ff014c 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -467,12 +467,12 @@ void Neighbor::init()
 
   int respa = 0;
   if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
-    if ((dynamic_cast<Respa *>( update->integrate))->level_inner >= 0) respa = 1;
-    if ((dynamic_cast<Respa *>( update->integrate))->level_middle >= 0) respa = 2;
+    if ((dynamic_cast<Respa *>(update->integrate))->level_inner >= 0) respa = 1;
+    if ((dynamic_cast<Respa *>(update->integrate))->level_middle >= 0) respa = 2;
   }
 
   if (respa) {
-    double *cut_respa = (dynamic_cast<Respa *>( update->integrate))->cutoff;
+    double *cut_respa = (dynamic_cast<Respa *>(update->integrate))->cutoff;
     cut_inner_sq = (cut_respa[1] + skin) * (cut_respa[1] + skin);
     cut_middle_sq = (cut_respa[3] + skin) * (cut_respa[3] + skin);
     cut_middle_inside_sq = (cut_respa[0] - skin) * (cut_respa[0] - skin);
diff --git a/src/neighbor.h b/src/neighbor.h
index 7d1711c149..2725c67364 100644
--- a/src/neighbor.h
+++ b/src/neighbor.h
@@ -94,7 +94,7 @@ class Neighbor : protected Pointers {
   NeighList **lists;
   NeighRequest **requests;        // from Pair,Fix,Compute,Command classes
   NeighRequest **old_requests;    // copy of requests to compare to
-  int* j_sorted;                  // index of requests sorted by cutoff distance
+  int *j_sorted;                  // index of requests sorted by cutoff distance
 
   // data from topology neighbor lists
 
diff --git a/src/npair_halffull_newtoff_trim.cpp b/src/npair_halffull_newtoff_trim.cpp
index 28b285ddf3..af1f1d7304 100644
--- a/src/npair_halffull_newtoff_trim.cpp
+++ b/src/npair_halffull_newtoff_trim.cpp
@@ -37,8 +37,8 @@ void NPairHalffullNewtoffTrim::build(NeighList *list)
 {
   int i, j, ii, jj, n, jnum, joriginal;
   int *neighptr, *jlist;
-  double xtmp,ytmp,ztmp;
-  double delx,dely,delz,rsq;
+  double xtmp, ytmp, ztmp;
+  double delx, dely, delz, rsq;
 
   double **x = atom->x;
 
diff --git a/src/npair_trim.cpp b/src/npair_trim.cpp
index 01abeed636..82078ff1be 100644
--- a/src/npair_trim.cpp
+++ b/src/npair_trim.cpp
@@ -12,10 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "npair_trim.h"
-#include "neigh_list.h"
 #include "atom.h"
 #include "error.h"
 #include "my_page.h"
+#include "neigh_list.h"
 
 using namespace LAMMPS_NS;
 
@@ -33,10 +33,10 @@ void NPairTrim::build(NeighList *list)
 
   double cutsq_custom = cutoff_custom * cutoff_custom;
 
-  int ii,jj,n,jnum,joriginal;
-  int *neighptr,*jlist;
-  double xtmp,ytmp,ztmp;
-  double delx,dely,delz,rsq;
+  int ii, jj, n, jnum, joriginal;
+  int *neighptr, *jlist;
+  double xtmp, ytmp, ztmp;
+  double delx, dely, delz, rsq;
 
   double **x = atom->x;
 
@@ -86,7 +86,6 @@ void NPairTrim::build(NeighList *list)
     firstneigh[i] = neighptr;
     numneigh[i] = n;
     ipage->vgot(n);
-    if (ipage->status())
-      error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+    if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
   }
 }
diff --git a/src/output.cpp b/src/output.cpp
index 4035de3529..9442311724 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -237,12 +237,10 @@ void Output::setup(int memflag)
         last_dump[idump] = ntimestep;
       }
 
-      // calculate timestep and/or time for next dump
-      // set next_dump and next_time_dump, 0 arg for setup()
-      // only do this if dump written or dump has not been written yet
+      // calculate timestep or time for next dump
+      // set next_dump and next_time_dump
 
-      if (writeflag || last_dump[idump] < 0)
-        calculate_next_dump(SETUP,idump,ntimestep);
+      calculate_next_dump(SETUP,idump,ntimestep);
 
       // if dump not written now, use addstep_compute_all()
       // since don't know what computes the dump will invoke
@@ -261,322 +259,324 @@ void Output::setup(int memflag)
 
   } else next_dump_any = update->laststep + 1;
 
-   // do not write restart files at start of run
-   // set next_restart values to multiple of every or variable value
-   // wrap variable eval with clear/add
-   // if no restarts, set next_restart to last+1 so will not influence next
+  // do not write restart files at start of run
+  // set next_restart values to multiple of every or variable value
+  // wrap variable eval with clear/add
+  // if no restarts, set next_restart to last+1 so will not influence next
 
-   if (restart_flag && update->restrict_output == 0) {
-     if (restart_flag_single) {
-       if (restart_every_single)
-         next_restart_single =
-           (ntimestep/restart_every_single)*restart_every_single +
-           restart_every_single;
-       else {
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_single));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_single = nextrestart;
-       }
-     } else next_restart_single = update->laststep + 1;
-     if (restart_flag_double) {
-       if (restart_every_double)
-         next_restart_double =
-           (ntimestep/restart_every_double)*restart_every_double +
-           restart_every_double;
-       else {
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_double));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_double = nextrestart;
-       }
-     } else next_restart_double = update->laststep + 1;
-     next_restart = MIN(next_restart_single,next_restart_double);
-   } else next_restart = update->laststep + 1;
+  if (restart_flag && update->restrict_output == 0) {
+    if (restart_flag_single) {
+      if (restart_every_single) {
+        next_restart_single =
+          (ntimestep/restart_every_single)*restart_every_single +
+          restart_every_single;
+      } else {
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_single));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_single = nextrestart;
+      }
+    } else next_restart_single = update->laststep + 1;
+    if (restart_flag_double) {
+      if (restart_every_double)
+        next_restart_double =
+          (ntimestep/restart_every_double)*restart_every_double +
+          restart_every_double;
+      else {
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_double));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_double = nextrestart;
+      }
+    } else next_restart_double = update->laststep + 1;
+    next_restart = MIN(next_restart_single,next_restart_double);
+  } else next_restart = update->laststep + 1;
 
-   // print memory usage unless being called between multiple runs
+  // print memory usage unless being called between multiple runs
 
-   if (memflag) memory_usage();
+  if (memflag) memory_usage();
 
    // set next_thermo to multiple of every or variable eval if var defined
    // insure thermo output on last step of run
    // thermo may invoke computes so wrap with clear/add
 
-   modify->clearstep_compute();
+  modify->clearstep_compute();
 
-   thermo->header();
-   thermo->compute(0);
-   last_thermo = ntimestep;
+  thermo->header();
+  thermo->compute(0);
+  last_thermo = ntimestep;
 
-   if (var_thermo) {
-     next_thermo = static_cast<bigint>
-       (input->variable->compute_equal(ivar_thermo));
-     if (next_thermo <= ntimestep)
-       error->all(FLERR,"Thermo every variable returned a bad timestep");
-   } else if (thermo_every) {
-     next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
-     next_thermo = MIN(next_thermo,update->laststep);
-   } else next_thermo = update->laststep;
+  if (var_thermo) {
+    next_thermo = static_cast<bigint>
+      (input->variable->compute_equal(ivar_thermo));
+    if (next_thermo <= ntimestep)
+      error->all(FLERR,"Thermo every variable returned a bad timestep");
+  } else if (thermo_every) {
+    next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every;
+    next_thermo = MIN(next_thermo,update->laststep);
+  } else next_thermo = update->laststep;
 
-   modify->addstep_compute(next_thermo);
+  modify->addstep_compute(next_thermo);
 
-   // next = next timestep any output will be done
+  // next = next timestep any output will be done
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
- /* ----------------------------------------------------------------------
-    perform all output for this timestep
-    only perform output if next matches current step and last output doesn't
-    do dump/restart before thermo so thermo CPU time will include them
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   perform all output for this timestep
+   only perform output if next matches current step and last output doesn't
+   do dump/restart before thermo so thermo CPU time will include them
+------------------------------------------------------------------------- */
 
- void Output::write(bigint ntimestep)
- {
-   // perform dump if its next_dump = current ntimestep
-   //   but not if it was already written on this step
-   // set next_dump and also next_time_dump for mode_dump = 1
-   // set next_dump_any to smallest next_dump
-   // wrap step dumps that invoke computes or do variable eval with clear/add
-   // NOTE:
-   //   not wrapping time dumps means that Integrate::ev_set()
-   //     needs to trigger all per-atom eng/virial computes
-   //     on a timestep where any time dump will be output
-   //   could wrap time dumps as well, if timestep size did not vary
-   //   if wrap when timestep size varies frequently,
-   //     then can do many unneeded addstep() --> inefficient
-   //   hard to know if timestep varies, since run every could change it
-   //   can't remove an uneeded addstep from a compute, b/c don't know
-   //     what other command may have added it
+void Output::write(bigint ntimestep)
+{
+  // perform dump if its next_dump = current ntimestep
+  //   but not if it was already written on this step
+  // set next_dump and also next_time_dump for mode_dump = 1
+  // set next_dump_any to smallest next_dump
+  // wrap step dumps that invoke computes or do variable eval with clear/add
+  // NOTE:
+  //   not wrapping time dumps means that Integrate::ev_set()
+  //     needs to trigger all per-atom eng/virial computes
+  //     on a timestep where any time dump will be output
+  //   could wrap time dumps as well, if timestep size did not vary
+  //   if wrap when timestep size varies frequently,
+  //     then can do many unneeded addstep() --> inefficient
+  //   hard to know if timestep varies, since run every could change it
+  //   can't remove an uneeded addstep from a compute, b/c don't know
+  //     what other command may have added it
 
-   if (next_dump_any == ntimestep) {
-     next_dump_any = next_time_dump_any = MAXBIGINT;
+  if (next_dump_any == ntimestep) {
+    next_dump_any = next_time_dump_any = MAXBIGINT;
 
-     for (int idump = 0; idump < ndump; idump++) {
+    for (int idump = 0; idump < ndump; idump++) {
 
-       if (next_dump[idump] == ntimestep) {
-         if (last_dump[idump] == ntimestep) continue;
+      if (next_dump[idump] == ntimestep) {
+        if (last_dump[idump] == ntimestep) continue;
 
-         if (mode_dump[idump] == 0 &&
-             (dump[idump]->clearstep || var_dump[idump]))
-           modify->clearstep_compute();
+        if (mode_dump[idump] == 0 &&
+            (dump[idump]->clearstep || var_dump[idump]))
+          modify->clearstep_compute();
 
-         // perform dump
-         // reset next_dump and next_time_dump, 1 arg for write()
+        // perform dump
+        // set next_dump and next_time_dump
 
-         dump[idump]->write();
-         last_dump[idump] = ntimestep;
-         calculate_next_dump(WRITE,idump,ntimestep);
+        dump[idump]->write();
+        last_dump[idump] = ntimestep;
+        calculate_next_dump(WRITE,idump,ntimestep);
 
-         if (mode_dump[idump] == 0 &&
-             (dump[idump]->clearstep || var_dump[idump]))
-           modify->addstep_compute(next_dump[idump]);
-       }
+        if (mode_dump[idump] == 0 &&
+            (dump[idump]->clearstep || var_dump[idump]))
+          modify->addstep_compute(next_dump[idump]);
+      }
 
-       if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
-         next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
-       next_dump_any = MIN(next_dump_any,next_dump[idump]);
-     }
-   }
+      if (mode_dump[idump] && (dump[idump]->clearstep || var_dump[idump]))
+        next_time_dump_any = MIN(next_time_dump_any,next_dump[idump]);
+      next_dump_any = MIN(next_dump_any,next_dump[idump]);
+    }
+  }
 
-   // next_restart does not force output on last step of run
-   // for toggle = 0, replace "*" with current timestep in restart filename
-   // next restart variable may invoke computes so wrap with clear/add
+  // next_restart does not force output on last step of run
+  // for toggle = 0, replace "*" with current timestep in restart filename
+  // next restart variable may invoke computes so wrap with clear/add
 
-   if (next_restart == ntimestep) {
-     if (next_restart_single == ntimestep) {
+  if (next_restart == ntimestep) {
+    if (next_restart_single == ntimestep) {
+      std::string file = restart1;
+      std::size_t found = file.find('*');
+      if (found != std::string::npos)
+        file.replace(found,1,fmt::format("{}",update->ntimestep));
 
-       std::string file = restart1;
-       std::size_t found = file.find('*');
-       if (found != std::string::npos)
-         file.replace(found,1,fmt::format("{}",update->ntimestep));
+      if (last_restart != ntimestep) restart->write(file);
 
-       if (last_restart != ntimestep) restart->write(file);
+      if (restart_every_single) next_restart_single += restart_every_single;
+      else {
+        modify->clearstep_compute();
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_single));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_single = nextrestart;
+        modify->addstep_compute(next_restart_single);
+      }
+    }
 
-       if (restart_every_single) next_restart_single += restart_every_single;
-       else {
-         modify->clearstep_compute();
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_single));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_single = nextrestart;
-         modify->addstep_compute(next_restart_single);
-       }
-     }
-     if (next_restart_double == ntimestep) {
-       if (last_restart != ntimestep) {
-         if (restart_toggle == 0) {
-           restart->write(restart2a);
-           restart_toggle = 1;
-         } else {
-           restart->write(restart2b);
-           restart_toggle = 0;
-         }
-       }
-       if (restart_every_double) next_restart_double += restart_every_double;
-       else {
-         modify->clearstep_compute();
-         auto  nextrestart = static_cast<bigint>
-           (input->variable->compute_equal(ivar_restart_double));
-         if (nextrestart <= ntimestep)
-           error->all(FLERR,"Restart variable returned a bad timestep");
-         next_restart_double = nextrestart;
-         modify->addstep_compute(next_restart_double);
-       }
-     }
-     last_restart = ntimestep;
-     next_restart = MIN(next_restart_single,next_restart_double);
-   }
+    if (next_restart_double == ntimestep) {
+      if (last_restart != ntimestep) {
+        if (restart_toggle == 0) {
+          restart->write(restart2a);
+          restart_toggle = 1;
+        } else {
+          restart->write(restart2b);
+          restart_toggle = 0;
+        }
+      }
 
-   // insure next_thermo forces output on last step of run
-   // thermo may invoke computes so wrap with clear/add
+      if (restart_every_double) next_restart_double += restart_every_double;
+      else {
+        modify->clearstep_compute();
+        auto  nextrestart = static_cast<bigint>
+          (input->variable->compute_equal(ivar_restart_double));
+        if (nextrestart <= ntimestep)
+          error->all(FLERR,"Restart variable returned a bad timestep");
+        next_restart_double = nextrestart;
+        modify->addstep_compute(next_restart_double);
+      }
+    }
+    last_restart = ntimestep;
+    next_restart = MIN(next_restart_single,next_restart_double);
+  }
 
-   if (next_thermo == ntimestep) {
-     modify->clearstep_compute();
-     if (last_thermo != ntimestep) thermo->compute(1);
-     last_thermo = ntimestep;
-     if (var_thermo) {
-       next_thermo = static_cast<bigint>
-         (input->variable->compute_equal(ivar_thermo));
-       if (next_thermo <= ntimestep)
-         error->all(FLERR,"Thermo every variable returned a bad timestep");
-     } else if (thermo_every) next_thermo += thermo_every;
-     else next_thermo = update->laststep;
-     next_thermo = MIN(next_thermo,update->laststep);
-     modify->addstep_compute(next_thermo);
-   }
+  // insure next_thermo forces output on last step of run
+  // thermo may invoke computes so wrap with clear/add
 
-   // next = next timestep any output will be done
+  if (next_thermo == ntimestep) {
+    modify->clearstep_compute();
+    if (last_thermo != ntimestep) thermo->compute(1);
+    last_thermo = ntimestep;
+    if (var_thermo) {
+      next_thermo = static_cast<bigint>
+        (input->variable->compute_equal(ivar_thermo));
+      if (next_thermo <= ntimestep)
+        error->all(FLERR,"Thermo every variable returned a bad timestep");
+    } else if (thermo_every) next_thermo += thermo_every;
+    else next_thermo = update->laststep;
+    next_thermo = MIN(next_thermo,update->laststep);
+    modify->addstep_compute(next_thermo);
+  }
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  // next = next timestep any output will be done
 
- /* ----------------------------------------------------------------------
-    force a snapshot to be written for all dumps
-    called from PRD and TAD
- ------------------------------------------------------------------------- */
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
- void Output::write_dump(bigint ntimestep)
- {
-   for (int idump = 0; idump < ndump; idump++) {
-     dump[idump]->write();
-     last_dump[idump] = ntimestep;
-   }
- }
+/* ----------------------------------------------------------------------
+   force a snapshot to be written for all dumps
+   called from PRD and TAD
+------------------------------------------------------------------------- */
 
- /* ----------------------------------------------------------------------
-    calculate when next dump occurs for Dump instance idump
-    operates in one of two modes, based on mode_dump flag
-    for timestep mode, set next_dump
-    for simulation time mode, set next_time_dump and next_dump
-    which flag depends on caller
-      SETUP = from setup() at start of run
-      WRITE = from write() during run each time a dump file is written
-      RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size
- ------------------------------------------------------------------------- */
+void Output::write_dump(bigint ntimestep)
+{
+  for (int idump = 0; idump < ndump; idump++) {
+    dump[idump]->write();
+    last_dump[idump] = ntimestep;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   calculate when next dump occurs for Dump instance idump
+   operates in one of two modes, based on mode_dump flag
+   for timestep mode, set next_dump
+   for simulation time mode, set next_time_dump and next_dump
+   which flag depends on caller
+   SETUP = from setup() at start of run
+   WRITE = from write() during run each time a dump file is written
+   RESET_DT = from reset_dt() called from fix dt/reset when it changes timestep size
+------------------------------------------------------------------------- */
 
 void Output::calculate_next_dump(int which, int idump, bigint ntimestep)
- {
-   // dump mode is by timestep
-   // just set next_dump
+{
+  // dump mode is by timestep
+  // just set next_dump
 
-   if (mode_dump[idump] == 0) {
+  if (mode_dump[idump] == 0) {
 
-     if (every_dump[idump]) {
+    if (every_dump[idump]) {
 
-       // which = SETUP: nextdump = next multiple of every_dump
-       // which = WRITE: increment nextdump by every_dump
+      // which = SETUP: next_dump = next multiple of every_dump
+      // which = WRITE: increment next_dump by every_dump
+      //                current step is already multiple of every_dump
 
-       if (which == SETUP)
-         next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
-       else if (which == WRITE)
-         next_dump[idump] += every_dump[idump];
+      if (which == SETUP)
+        next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump];
+      else if (which == WRITE)
+        next_dump[idump] += every_dump[idump];
 
-     } else {
-       next_dump[idump] = static_cast<bigint>
-         (input->variable->compute_equal(ivar_dump[idump]));
-       if (next_dump[idump] <= ntimestep)
-         error->all(FLERR,"Dump every variable returned a bad timestep");
-     }
+    } else {
+      next_dump[idump] = static_cast<bigint>
+        (input->variable->compute_equal(ivar_dump[idump]));
+      if (next_dump[idump] <= ntimestep)
+        error->all(FLERR,"Dump every variable returned a bad timestep");
+    }
 
-   // dump mode is by simulation time
-   // set next_time_dump and next_dump
+    // dump mode is by simulation time
+    // set next_time_dump and next_dump
 
-   } else {
+  } else {
 
-     bigint nextdump;
-     double nexttime;
-     double tcurrent = update->atime +
-       (ntimestep - update->atimestep) * update->dt;
+    bigint nextdump;
+    double nexttime;
+    double tcurrent = update->atime +
+      (ntimestep - update->atimestep) * update->dt;
 
-     if (every_time_dump[idump] > 0.0) {
+    if (every_time_dump[idump] > 0.0) {
 
-       // which = SETUP: nexttime = next multiple of every_time_dump
-       // which = WRITE: increment nexttime by every_time_dump
-       // which = RESET_DT: no change to previous nexttime (only timestep has changed)
+      // which = SETUP: nexttime = next multiple of every_time_dump
+      // which = WRITE: increment nexttime by every_time_dump
+      // which = RESET_DT: no change to previous nexttime (only timestep has changed)
 
-       switch (which) {
-       case SETUP:
-         nexttime = static_cast<bigint> (tcurrent/every_time_dump[idump]) *
-           every_time_dump[idump] + every_time_dump[idump];
-         break;
+      switch (which) {
+      case SETUP:
+        nexttime = static_cast<bigint> (tcurrent/every_time_dump[idump]) *
+          every_time_dump[idump] + every_time_dump[idump];
+        break;
 
-       case WRITE:
-         nexttime = next_time_dump[idump] + every_time_dump[idump];
-         break;
+      case WRITE:
+        nexttime = next_time_dump[idump] + every_time_dump[idump];
+        break;
 
-       case RESET_DT:
-         nexttime = next_time_dump[idump];
-         break;
+      case RESET_DT:
+        nexttime = next_time_dump[idump];
+        break;
 
-       default:
-         nexttime = 0;
-         error->all(FLERR,"Unexpected argument to calculate_next_dump");
-       }
+      default:
+        nexttime = 0;
+        error->all(FLERR,"Unexpected argument to calculate_next_dump");
+      }
 
-       nextdump = ntimestep +
-         static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      nextdump = ntimestep +
+        static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
 
-       // if delta is too small to reach next timestep, use multiple of delta
+      // if delta is too small to reach next timestep, use multiple of delta
 
-       if (nextdump == ntimestep) {
-         double tnext = update->atime +
-           (ntimestep+1 - update->atimestep) * update->dt;
-         int multiple = static_cast<int>
-           ((tnext - nexttime) / every_time_dump[idump]);
-         nexttime = nexttime + (multiple+1)*every_time_dump[idump];
-         nextdump = ntimestep +
-           static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
-       }
+      if (nextdump == ntimestep) {
+        double tnext = update->atime +
+          (ntimestep+1 - update->atimestep) * update->dt;
+        int multiple = static_cast<int>
+          ((tnext - nexttime) / every_time_dump[idump]);
+        nexttime = nexttime + (multiple+1)*every_time_dump[idump];
+        nextdump = ntimestep +
+          static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      }
 
-     } else {
+    } else {
 
-       // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is
-       // unless next_time_dump < 0.0, which means variable never yet evaluated
+      // do not re-evaulate variable for which = RESET_DT, leave nexttime as-is
+      // unless next_time_dump < 0.0, which means variable never yet evaluated
 
-       if (which < RESET_DT || next_time_dump[idump] < 0.0) {
-         nexttime = input->variable->compute_equal(ivar_dump[idump]);
-       } else
-         nexttime = next_time_dump[idump];
+      if (which < RESET_DT || next_time_dump[idump] < 0.0) {
+        nexttime = input->variable->compute_equal(ivar_dump[idump]);
+      } else
+        nexttime = next_time_dump[idump];
 
-       if (nexttime <= tcurrent)
-         error->all(FLERR,"Dump every/time variable returned a bad time");
+      if (nexttime <= tcurrent)
+        error->all(FLERR,"Dump every/time variable returned a bad time");
 
-       nextdump = ntimestep +
-         static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
-       if (nextdump <= ntimestep)
-         error->all(FLERR,"Dump every/time variable too small for next timestep");
-     }
+      nextdump = ntimestep +
+        static_cast<bigint> ((nexttime - tcurrent - EPSDT*update->dt) / update->dt) + 1;
+      if (nextdump <= ntimestep)
+        error->all(FLERR,"Dump every/time variable too small for next timestep");
+    }
 
-     next_time_dump[idump] = nexttime;
-     next_dump[idump] = nextdump;
-   }
- }
+    next_time_dump[idump] = nexttime;
+    next_dump[idump] = nextdump;
+  }
+}
 
 /* ---------------------------------------------------------------------- */
 
@@ -589,112 +589,112 @@ int Output::check_time_dumps(bigint ntimestep)
   return nowflag;
 }
 
- /* ----------------------------------------------------------------------
-    force restart file(s) to be written
-    called from PRD and TAD
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   force restart file(s) to be written
+   called from PRD and TAD
+------------------------------------------------------------------------- */
 
- void Output::write_restart(bigint ntimestep)
- {
-   if (restart_flag_single) {
-     std::string file = restart1;
-     std::size_t found = file.find('*');
-     if (found != std::string::npos)
-       file.replace(found,1,fmt::format("{}",update->ntimestep));
-     restart->write(file);
-   }
+void Output::write_restart(bigint ntimestep)
+{
+  if (restart_flag_single) {
+    std::string file = restart1;
+    std::size_t found = file.find('*');
+    if (found != std::string::npos)
+      file.replace(found,1,fmt::format("{}",update->ntimestep));
+    restart->write(file);
+  }
 
-   if (restart_flag_double) {
-     if (restart_toggle == 0) {
-       restart->write(restart2a);
-       restart_toggle = 1;
-     } else {
-       restart->write(restart2b);
-       restart_toggle = 0;
-     }
-   }
+  if (restart_flag_double) {
+    if (restart_toggle == 0) {
+      restart->write(restart2a);
+      restart_toggle = 1;
+    } else {
+      restart->write(restart2b);
+      restart_toggle = 0;
+    }
+  }
 
-   last_restart = ntimestep;
- }
+  last_restart = ntimestep;
+}
 
- /* ----------------------------------------------------------------------
-    timestep is being changed, called by update->reset_timestep()
-    for dumps, require that no dump is "active"
-      meaning that a snapshot has already been output
-    reset next output values for restart and thermo
-    reset to smallest value >= new timestep
-    if next timestep set by variable evaluation,
-      eval for ntimestep-1, so current ntimestep can be returned if needed
-      no guarantee that variable can be evaluated for ntimestep-1
-      e.g. if it depends on computes, but live with that rare case for now
- ------------------------------------------------------------------------- */
+/* ----------------------------------------------------------------------
+   timestep is being changed, called by update->reset_timestep()
+   for dumps, require that no dump is "active"
+   meaning that a snapshot has already been output
+   reset next output values for restart and thermo
+   reset to smallest value >= new timestep
+   if next timestep set by variable evaluation,
+   eval for ntimestep-1, so current ntimestep can be returned if needed
+   no guarantee that variable can be evaluated for ntimestep-1
+   e.g. if it depends on computes, but live with that rare case for now
+------------------------------------------------------------------------- */
 
- void Output::reset_timestep(bigint ntimestep)
- {
-   next_dump_any = MAXBIGINT;
-   for (int idump = 0; idump < ndump; idump++)
-     if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile)
-       error->all(FLERR, "Cannot reset timestep with active dump - must undump first");
+void Output::reset_timestep(bigint ntimestep)
+{
+  next_dump_any = MAXBIGINT;
+  for (int idump = 0; idump < ndump; idump++)
+    if ((last_dump[idump] >= 0) && !update->whichflag && !dump[idump]->multifile)
+      error->all(FLERR, "Cannot reset timestep with active dump - must undump first");
 
-   if (restart_flag_single) {
-     if (restart_every_single) {
-       next_restart_single =
-         (ntimestep/restart_every_single)*restart_every_single;
-       if (next_restart_single < ntimestep)
-         next_restart_single += restart_every_single;
-     } else {
-       modify->clearstep_compute();
-       update->ntimestep--;
-       auto  nextrestart = static_cast<bigint>
-         (input->variable->compute_equal(ivar_restart_single));
-       if (nextrestart < ntimestep)
-         error->all(FLERR,"Restart variable returned a bad timestep");
-       update->ntimestep++;
-       next_restart_single = nextrestart;
-       modify->addstep_compute(next_restart_single);
-     }
-   } else next_restart_single = update->laststep + 1;
+  if (restart_flag_single) {
+    if (restart_every_single) {
+      next_restart_single =
+        (ntimestep/restart_every_single)*restart_every_single;
+      if (next_restart_single < ntimestep)
+        next_restart_single += restart_every_single;
+    } else {
+      modify->clearstep_compute();
+      update->ntimestep--;
+      auto  nextrestart = static_cast<bigint>
+        (input->variable->compute_equal(ivar_restart_single));
+      if (nextrestart < ntimestep)
+        error->all(FLERR,"Restart variable returned a bad timestep");
+      update->ntimestep++;
+      next_restart_single = nextrestart;
+      modify->addstep_compute(next_restart_single);
+    }
+  } else next_restart_single = update->laststep + 1;
 
-   if (restart_flag_double) {
-     if (restart_every_double) {
-       next_restart_double =
-         (ntimestep/restart_every_double)*restart_every_double;
-       if (next_restart_double < ntimestep)
-         next_restart_double += restart_every_double;
-     } else {
-       modify->clearstep_compute();
-       update->ntimestep--;
-       auto  nextrestart = static_cast<bigint>
-         (input->variable->compute_equal(ivar_restart_double));
-       if (nextrestart < ntimestep)
-         error->all(FLERR,"Restart variable returned a bad timestep");
-       update->ntimestep++;
-       next_restart_double = nextrestart;
-       modify->addstep_compute(next_restart_double);
-     }
-   } else next_restart_double = update->laststep + 1;
+  if (restart_flag_double) {
+    if (restart_every_double) {
+      next_restart_double =
+        (ntimestep/restart_every_double)*restart_every_double;
+      if (next_restart_double < ntimestep)
+        next_restart_double += restart_every_double;
+    } else {
+      modify->clearstep_compute();
+      update->ntimestep--;
+      auto  nextrestart = static_cast<bigint>
+        (input->variable->compute_equal(ivar_restart_double));
+      if (nextrestart < ntimestep)
+        error->all(FLERR,"Restart variable returned a bad timestep");
+      update->ntimestep++;
+      next_restart_double = nextrestart;
+      modify->addstep_compute(next_restart_double);
+    }
+  } else next_restart_double = update->laststep + 1;
 
-   next_restart = MIN(next_restart_single,next_restart_double);
+  next_restart = MIN(next_restart_single,next_restart_double);
 
-   if (var_thermo) {
-     modify->clearstep_compute();
-     update->ntimestep--;
-     next_thermo = static_cast<bigint>
-       (input->variable->compute_equal(ivar_thermo));
-     if (next_thermo < ntimestep)
-       error->all(FLERR,"Thermo_modify every variable returned a bad timestep");
-     update->ntimestep++;
-     next_thermo = MIN(next_thermo,update->laststep);
-     modify->addstep_compute(next_thermo);
-   } else if (thermo_every) {
-     next_thermo = (ntimestep/thermo_every)*thermo_every;
-     if (next_thermo < ntimestep) next_thermo += thermo_every;
-     next_thermo = MIN(next_thermo,update->laststep);
-   } else next_thermo = update->laststep;
+  if (var_thermo) {
+    modify->clearstep_compute();
+    update->ntimestep--;
+    next_thermo = static_cast<bigint>
+      (input->variable->compute_equal(ivar_thermo));
+    if (next_thermo < ntimestep)
+      error->all(FLERR,"Thermo_modify every variable returned a bad timestep");
+    update->ntimestep++;
+    next_thermo = MIN(next_thermo,update->laststep);
+    modify->addstep_compute(next_thermo);
+  } else if (thermo_every) {
+    next_thermo = (ntimestep/thermo_every)*thermo_every;
+    if (next_thermo < ntimestep) next_thermo += thermo_every;
+    next_thermo = MIN(next_thermo,update->laststep);
+  } else next_thermo = update->laststep;
 
-   next = MIN(next_dump_any,next_restart);
-   next = MIN(next,next_thermo);
- }
+  next = MIN(next_dump_any,next_restart);
+  next = MIN(next,next_thermo);
+}
 
 /* ----------------------------------------------------------------------
    timestep size is being changed
@@ -728,7 +728,6 @@ void Output::reset_dt()
   next = MIN(next,next_thermo);
 }
 
-
 /* ----------------------------------------------------------------------
    add a Dump to list of Dumps
 ------------------------------------------------------------------------- */
diff --git a/src/pair.h b/src/pair.h
index 14dc6d2e65..ee762f40fa 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -82,7 +82,7 @@ class Pair : protected Pointers {
   int tail_flag;          // pair_modify flag for LJ tail correction
   double etail, ptail;    // energy/pressure tail corrections
   double etail_ij, ptail_ij;
-  int trim_flag;          // pair_modify flag for trimming neigh list
+  int trim_flag;    // pair_modify flag for trimming neigh list
 
   int evflag;    // energy,virial settings
   int eflag_either, eflag_global, eflag_atom;
@@ -123,7 +123,7 @@ class Pair : protected Pointers {
 
   ExecutionSpace execution_space;
   unsigned int datamask_read, datamask_modify;
-  int kokkosable;    // 1 if Kokkos pair
+  int kokkosable;             // 1 if Kokkos pair
   int reverse_comm_device;    // 1 if reverse comm on Device
 
   Pair(class LAMMPS *);
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 2ea749a3a3..a4a7528d14 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -116,7 +116,7 @@ void PairHybrid::compute(int eflag, int vflag)
   Respa *respa = nullptr;
   respaflag = 0;
   if (utils::strmatch(update->integrate_style,"^respa")) {
-    respa = dynamic_cast<Respa *>( update->integrate);
+    respa = dynamic_cast<Respa *>(update->integrate);
     if (respa->nhybrid_styles > 0) respaflag = 1;
   }
 
diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h
index 8c7782bc4f..37b79e5917 100644
--- a/src/pair_hybrid.h
+++ b/src/pair_hybrid.h
@@ -25,6 +25,7 @@ PairStyle(hybrid,PairHybrid);
 namespace LAMMPS_NS {
 
 class PairHybrid : public Pair {
+  friend class AtomVecDielectric;
   friend class ComputeSpin;
   friend class FixGPU;
   friend class FixIntel;
@@ -69,11 +70,11 @@ class PairHybrid : public Pair {
   double radii2cut(double, double) override;
 
  protected:
-  int nstyles;           // # of sub-styles
-  Pair **styles;         // list of Pair style classes
-  double *cutmax_style;  // max cutoff for each style
-  char **keywords;       // style name of each Pair style
-  int *multiple;         // 0 if style used once, else Mth instance
+  int nstyles;             // # of sub-styles
+  Pair **styles;           // list of Pair style classes
+  double *cutmax_style;    // max cutoff for each style
+  char **keywords;         // style name of each Pair style
+  int *multiple;           // 0 if style used once, else Mth instance
 
   int outerflag;    // toggle compute() when invoked by outer()
   int respaflag;    // 1 if different substyles are assigned to
diff --git a/src/pair_hybrid_scaled.cpp b/src/pair_hybrid_scaled.cpp
index a059deb3fb..5c20bff5e2 100644
--- a/src/pair_hybrid_scaled.cpp
+++ b/src/pair_hybrid_scaled.cpp
@@ -277,7 +277,7 @@ void PairHybridScaled::settings(int narg, char **arg)
 
   styles = new Pair *[narg];
   cutmax_style = new double[narg];
-  memset(cutmax_style, 0.0, narg*sizeof(double));
+  memset(cutmax_style, 0.0, narg * sizeof(double));
   keywords = new char *[narg];
   multiple = new int[narg];
 
diff --git a/src/read_data.cpp b/src/read_data.cpp
index 7f6c153ef6..63d291a5dc 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -1,4 +1,3 @@
-// clang-format off
 /* ----------------------------------------------------------------------
    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
    https://www.lammps.org/, Sandia National Laboratories
@@ -31,6 +30,7 @@
 #include "group.h"
 #include "improper.h"
 #include "irregular.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "molecule.h"
@@ -48,11 +48,12 @@ using namespace LAMMPS_NS;
 static constexpr int MAXLINE = 256;
 static constexpr double LB_FACTOR = 1.1;
 static constexpr int CHUNK = 1024;
-static constexpr int DELTA = 4;    // must be 2 or larger
-static constexpr int MAXBODY = 32; // max # of lines in one body
+static constexpr int DELTA = 4;       // must be 2 or larger
+static constexpr int MAXBODY = 32;    // max # of lines in one body
 
 // customize for new sections
 
+// clang-format off
 static std::unordered_set<std::string> section_keywords = {
   "Atoms", "Velocities", "Ellipsoids", "Lines", "Triangles", "Bodies",
   "Bonds", "Angles", "Dihedrals", "Impropers",
@@ -60,7 +61,9 @@ static std::unordered_set<std::string> section_keywords = {
   "Dihedral Coeffs", "Improper Coeffs",
   "BondBond Coeffs", "BondAngle Coeffs", "MiddleBondTorsion Coeffs",
   "EndBondTorsion Coeffs", "AngleTorsion Coeffs",
-  "AngleAngleTorsion Coeffs", "BondBond13 Coeffs", "AngleAngle Coeffs"
+  "AngleAngleTorsion Coeffs", "BondBond13 Coeffs", "AngleAngle Coeffs",
+  "Atom Type Labels", "Bond Type Labels", "Angle Type Labels",
+  "Dihedral Type Labels", "Improper Type Labels"
 };
 
 // function to check whether a string is a known data section name
@@ -71,30 +74,26 @@ bool ReadData::is_data_section(const std::string &keyword)
   return section_keywords.count(keyword) > 0;
 }
 
-
-// clang-format off
-enum{NONE,APPEND,VALUE,MERGE};
+enum{NONE, APPEND, VALUE, MERGE};
 
 // pair style suffixes to ignore
 // when matching Pair Coeffs comment to currently-defined pair style
 
-static const char *suffixes[] = {"/cuda","/gpu","/opt","/omp","/kk",
-                                 "/coul/cut","/coul/long","/coul/msm",
-                                 "/coul/dsf","/coul/debye","/coul/charmm",
-                                 nullptr};
+static const char *suffixes[] = {"/cuda", "/gpu", "/opt", "/omp", "/kk", "/coul/cut", "/coul/long",
+                                 "/coul/msm", "/coul/dsf", "/coul/debye", "/coul/charmm", nullptr};
 
+static const char *labeltypes[] = {"Atom", "Bond", "Angle", "Dihedral", "Improper" };
+
+// clang-format on
 /* ---------------------------------------------------------------------- */
-
-ReadData::ReadData(LAMMPS *lmp) : Command(lmp)
+ReadData::ReadData(LAMMPS *_lmp) : Command(_lmp), fp(nullptr), coeffarg(nullptr), lmap(nullptr)
 {
-  MPI_Comm_rank(world,&me);
+  MPI_Comm_rank(world, &me);
   line = new char[MAXLINE];
   keyword = new char[MAXLINE];
   style = new char[MAXLINE];
-  buffer = new char[CHUNK*MAXLINE];
+  buffer = new char[CHUNK * MAXLINE];
   ncoeffarg = maxcoeffarg = 0;
-  coeffarg = nullptr;
-  fp = nullptr;
 
   // customize for new sections
   // pointers to atom styles that store bonus info
@@ -126,13 +125,17 @@ ReadData::~ReadData()
   memory->sfree(fix_index);
   memory->sfree(fix_header);
   memory->sfree(fix_section);
+
+  delete lmap;
 }
 
+// clang format off
+
 /* ---------------------------------------------------------------------- */
 
 void ReadData::command(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal read_data command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "read_data", error);
 
   MPI_Barrier(world);
   double time1 = platform::walltime();
@@ -142,11 +145,12 @@ void ReadData::command(int narg, char **arg)
   addflag = NONE;
   coeffflag = 1;
   id_offset = mol_offset = 0;
-  offsetflag = shiftflag = 0;
+  offsetflag = shiftflag = settypeflag = 0;
+  tlabelflag = blabelflag = alabelflag = dlabelflag = ilabelflag = 0;
   toffset = boffset = aoffset = doffset = ioffset = 0;
   shift[0] = shift[1] = shift[2] = 0.0;
-  extra_atom_types = extra_bond_types = extra_angle_types =
-    extra_dihedral_types = extra_improper_types = 0;
+  extra_atom_types = extra_bond_types = extra_angle_types = extra_dihedral_types =
+      extra_improper_types = 0;
 
   groupbit = 0;
 
@@ -157,176 +161,209 @@ void ReadData::command(int narg, char **arg)
 
   int iarg = 1;
   while (iarg < narg) {
-    if (strcmp(arg[iarg],"add") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (strcmp(arg[iarg+1],"append") == 0) addflag = APPEND;
-      else if (strcmp(arg[iarg+1],"merge") == 0) addflag = MERGE;
+    if (strcmp(arg[iarg], "add") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data add", error);
+      if (strcmp(arg[iarg + 1], "append") == 0)
+        addflag = APPEND;
+      else if (strcmp(arg[iarg + 1], "merge") == 0)
+        addflag = MERGE;
       else {
-        if (atom->molecule_flag && (iarg+3 > narg))
-          error->all(FLERR,"Illegal read_data command");
+        if (atom->molecule_flag && (iarg + 3 > narg))
+          utils::missing_cmd_args(FLERR, "read_data add", error);
         addflag = VALUE;
-        bigint offset = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
+        bigint offset = utils::bnumeric(FLERR, arg[iarg + 1], false, lmp);
         if (offset > MAXTAGINT)
-          error->all(FLERR,"Read data add atomID offset is too big");
+          error->all(FLERR, "Read data add atomID offset {} is too big", offset);
         id_offset = offset;
 
         if (atom->molecule_flag) {
-          offset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp);
+          offset = utils::bnumeric(FLERR, arg[iarg + 2], false, lmp);
           if (offset > MAXTAGINT)
-            error->all(FLERR,"Read data add molID offset is too big");
+            error->all(FLERR, "Read data add molID offset {} is too big", offset);
           mol_offset = offset;
           iarg++;
         }
       }
       iarg += 2;
-    } else if (strcmp(arg[iarg],"offset") == 0) {
-      if (iarg+6 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "offset") == 0) {
+      if (iarg + 6 > narg) utils::missing_cmd_args(FLERR, "read_data offset", error);
       offsetflag = 1;
-      toffset = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      boffset = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-      aoffset = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
-      doffset = utils::inumeric(FLERR,arg[iarg+4],false,lmp);
-      ioffset = utils::inumeric(FLERR,arg[iarg+5],false,lmp);
-      if (toffset < 0 || boffset < 0 || aoffset < 0 ||
-          doffset < 0 || ioffset < 0)
-        error->all(FLERR,"Illegal read_data command");
+      toffset = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      boffset = utils::inumeric(FLERR, arg[iarg + 2], false, lmp);
+      aoffset = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
+      doffset = utils::inumeric(FLERR, arg[iarg + 4], false, lmp);
+      ioffset = utils::inumeric(FLERR, arg[iarg + 5], false, lmp);
+      if (toffset < 0 || boffset < 0 || aoffset < 0 || doffset < 0 || ioffset < 0)
+        error->all(FLERR, "Illegal read_data offset value(s)");
       iarg += 6;
-    } else if (strcmp(arg[iarg],"shift") == 0) {
-      if (iarg+4 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "shift") == 0) {
+      if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "read_data shift", error);
       shiftflag = 1;
-      shift[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
-      shift[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
-      shift[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
+      shift[0] = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
+      shift[1] = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
+      shift[2] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
       if (domain->dimension == 2 && shift[2] != 0.0)
-        error->all(FLERR,"Non-zero read_data shift z value for 2d simulation");
+        error->all(FLERR, "Non-zero read_data shift z value for 2d simulation not allowed");
       iarg += 4;
-    } else if (strcmp(arg[iarg],"nocoeff") == 0) {
+    } else if (strcmp(arg[iarg], "nocoeff") == 0) {
       coeffflag = 0;
-      iarg ++;
-    } else if (strcmp(arg[iarg],"extra/atom/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      extra_atom_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_atom_types < 0) error->all(FLERR,"Illegal read_data command");
+      iarg++;
+    } else if (strcmp(arg[iarg], "extra/atom/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/atom/types", error);
+      extra_atom_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_atom_types < 0)
+        error->all(FLERR, "Illegal read_data extra/atom/types value {}", extra_atom_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/bond/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/bond/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/bond/types", error);
       if (!atom->avec->bonds_allow)
-        error->all(FLERR,"No bonds allowed with this atom style");
-      extra_bond_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_bond_types < 0) error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
+      extra_bond_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_bond_types < 0)
+        error->all(FLERR, "Illegal read_data extra/bond/types value {}", extra_bond_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/angle/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/angle/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/angle/types", error);
       if (!atom->avec->angles_allow)
-        error->all(FLERR,"No angles allowed with this atom style");
-      extra_angle_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (extra_angle_types < 0) error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
+      extra_angle_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
+      if (extra_angle_types < 0)
+        error->all(FLERR, "Illegal read_data extra/angle/types value {}", extra_angle_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/dihedral/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/dihedral/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/dihedral/types", error);
       if (!atom->avec->dihedrals_allow)
-        error->all(FLERR,"No dihedrals allowed with this atom style");
-      extra_dihedral_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
+      extra_dihedral_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (extra_dihedral_types < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/dihedral/types value {}", extra_dihedral_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/improper/types") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/improper/types") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/improper/types", error);
       if (!atom->avec->impropers_allow)
-        error->all(FLERR,"No impropers allowed with this atom style");
-      extra_improper_types = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
+      extra_improper_types = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (extra_improper_types < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/improper/types value {}", extra_improper_types);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/bond/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/bond/per/atom") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/bond/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No bonds allowed with this atom style");
-      atom->extra_bond_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No bonds allowed with atom style {}", atom->get_style());
+      atom->extra_bond_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_bond_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/bond/per/atom value {}",
+                   atom->extra_bond_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/angle/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/angle/per/atom") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data extra/angle/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No angles allowed with this atom style");
-      atom->extra_angle_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No angles allowed with atom style {}", atom->get_style());
+      atom->extra_angle_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_angle_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/angle/per/atom value {}",
+                   atom->extra_angle_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/dihedral/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/dihedral/per/atom") == 0) {
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "read_data extra/dihedral/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No dihedrals allowed with this atom style");
-      atom->extra_dihedral_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No dihedrals allowed with atom style {}", atom->get_style());
+      atom->extra_dihedral_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_dihedral_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/dihedral/per/atom value {}",
+                   atom->extra_dihedral_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/improper/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/improper/per/atom") == 0) {
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "read_data extra/improper/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No impropers allowed with this atom style");
-      atom->extra_improper_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No impropers allowed with atom style {}", atom->get_style());
+      atom->extra_improper_per_atom = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (atom->extra_improper_per_atom < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/improper/per/atom value {}",
+                   atom->extra_improper_per_atom);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
+    } else if (strcmp(arg[iarg], "extra/special/per/atom") == 0) {
+      if (iarg + 2 > narg)
+        utils::missing_cmd_args(FLERR, "read_data extra/special/per/atom", error);
       if (atom->molecular == Atom::ATOMIC)
-        error->all(FLERR,"No bonded interactions allowed with this atom style");
-      force->special_extra = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+        error->all(FLERR, "No bonded interactions allowed with atom style {}", atom->get_style());
+      force->special_extra = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
       if (force->special_extra < 0)
-        error->all(FLERR,"Illegal read_data command");
+        error->all(FLERR, "Illegal read_data extra/special/per/atom value {}",
+                   force->special_extra);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"group") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      int igroup = group->find_or_create(arg[iarg+1]);
+    } else if (strcmp(arg[iarg], "group") == 0) {
+      if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "read_data group", error);
+      int igroup = group->find_or_create(arg[iarg + 1]);
       groupbit = group->bitmask[igroup];
       iarg += 2;
-    } else if (strcmp(arg[iarg],"fix") == 0) {
-      if (iarg+4 > narg)
-        error->all(FLERR,"Illegal read_data command");
-      fix_index = (Fix **)memory->srealloc(fix_index,(nfix+1)*sizeof(Fix *),"read_data:fix_index");
-      fix_header = (char **) memory->srealloc(fix_header,(nfix+1)*sizeof(char *),"read_data:fix_header");
-      fix_section = (char **) memory->srealloc(fix_section,(nfix+1)*sizeof(char *),"read_data:fix_section");
-      if (is_data_section(arg[iarg+3]))
-        error->all(FLERR,"Custom data section name {} for fix {} collides with existing data section",arg[iarg+3],arg[iarg+1]);
-      fix_index[nfix] = modify->get_fix_by_id(arg[iarg+1]);
-      if (!fix_index[nfix]) error->all(FLERR,"Fix ID {} for read_data does not exist",arg[iarg+1]);
-      if (strcmp(arg[iarg+2],"NULL") == 0) fix_header[nfix] = nullptr;
-      else fix_header[nfix] = utils::strdup(arg[iarg+2]);
-      if (strcmp(arg[iarg+3],"NULL") == 0) fix_section[nfix] = utils::strdup(arg[iarg+1]);
-      else fix_section[nfix] = utils::strdup(arg[iarg+3]);
+    } else if (strcmp(arg[iarg], "fix") == 0) {
+      if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "read_data fix", error);
+      fix_index =
+          (Fix **) memory->srealloc(fix_index, (nfix + 1) * sizeof(Fix *), "read_data:fix_index");
+      fix_header = (char **) memory->srealloc(fix_header, (nfix + 1) * sizeof(char *),
+                                              "read_data:fix_header");
+      fix_section = (char **) memory->srealloc(fix_section, (nfix + 1) * sizeof(char *),
+                                               "read_data:fix_section");
+      if (is_data_section(arg[iarg + 3]))
+        error->all(FLERR,
+                   "Custom data section name {} for fix {} collides with existing data section",
+                   arg[iarg + 3], arg[iarg + 1]);
+      fix_index[nfix] = modify->get_fix_by_id(arg[iarg + 1]);
+      if (!fix_index[nfix])
+        error->all(FLERR, "Fix ID {} for read_data does not exist", arg[iarg + 1]);
+      if (strcmp(arg[iarg + 2], "NULL") == 0)
+        fix_header[nfix] = nullptr;
+      else
+        fix_header[nfix] = utils::strdup(arg[iarg + 2]);
+      if (strcmp(arg[iarg + 3], "NULL") == 0)
+        fix_section[nfix] = utils::strdup(arg[iarg + 1]);
+      else
+        fix_section[nfix] = utils::strdup(arg[iarg + 3]);
       nfix++;
       iarg += 4;
 
-    } else error->all(FLERR,"Illegal read_data command");
+    } else
+      error->all(FLERR, "Unknown read_data keyword {}", arg[iarg]);
   }
 
   // error checks
 
   if ((domain->dimension == 2) && (domain->zperiodic == 0))
-    error->all(FLERR,"Cannot run 2d simulation with nonperiodic Z dimension");
-  if ((domain->nonperiodic == 2) && utils::strmatch(force->kspace_style,"^msm"))
-    error->all(FLERR,"Reading a data file with shrinkwrap boundaries is "
-                    "not compatible with a MSM KSpace style");
+    error->all(FLERR, "Cannot run 2d simulation with nonperiodic Z dimension");
+  if ((domain->nonperiodic == 2) && utils::strmatch(force->kspace_style, "^msm"))
+    error->all(FLERR,
+               "Reading a data file with shrinkwrap boundaries is "
+               "not compatible with a MSM KSpace style");
   if (domain->box_exist && !addflag)
-    error->all(FLERR,"Cannot read_data without add keyword after simulation box is defined");
+    error->all(FLERR, "Cannot use read_data without add keyword after simulation box is defined");
   if (!domain->box_exist && addflag)
-    error->all(FLERR,"Cannot use read_data add before simulation box is defined");
-  if (offsetflag && addflag == NONE)
-    error->all(FLERR,"Cannot use read_data offset without add flag");
+    error->all(FLERR, "Cannot use read_data add before simulation box is defined");
+  if (offsetflag) {
+    if (addflag == NONE) {
+      error->all(FLERR, "Cannot use read_data offset without add keyword");
+    } else {
+      if (atom->labelmapflag) {
+        if (comm->me == 0)
+          error->warning(FLERR,
+                         "Using read_data offset with a labelmap. Offsets will be only "
+                         "applied to numeric types and not to type labels");
+      }
+    }
+  }
   if (shiftflag && addflag == NONE)
-    error->all(FLERR,"Cannot use read_data shift without add flag");
+    error->all(FLERR, "Cannot use read_data shift without add keyword");
   if (addflag != NONE &&
-      (extra_atom_types || extra_bond_types || extra_angle_types ||
-       extra_dihedral_types || extra_improper_types))
-    error->all(FLERR,"Cannot use read_data extra with add flag");
+      (extra_atom_types || extra_bond_types || extra_angle_types || extra_dihedral_types ||
+       extra_improper_types))
+    error->all(FLERR, "Cannot use any read_data extra/*/types keyword with add keyword");
 
   // check if data file is available and readable
 
   if (!platform::file_is_readable(arg[0]))
-    error->all(FLERR,fmt::format("Cannot open file {}: {}", arg[0], utils::getsyserror()));
+    error->all(FLERR, fmt::format("Cannot open file {}: {}", arg[0], utils::getsyserror()));
 
   // reset so we can warn about reset image flags exactly once per data file
 
@@ -346,11 +383,11 @@ void ReadData::command(int narg, char **arg)
     tagint *molecule = atom->molecule;
     int nlocal = atom->nlocal;
     tagint maxid = 0, maxmol = 0;
-    for (int i = 0; i < nlocal; i++) maxid = MAX(maxid,tag[i]);
+    for (int i = 0; i < nlocal; i++) maxid = MAX(maxid, tag[i]);
     if (atom->molecule_flag)
-      for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol,molecule[i]);
-    MPI_Allreduce(&maxid,&id_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
-    MPI_Allreduce(&maxmol,&mol_offset,1,MPI_LMP_TAGINT,MPI_MAX,world);
+      for (int i = 0; i < nlocal; i++) maxmol = MAX(maxmol, molecule[i]);
+    MPI_Allreduce(&maxid, &id_offset, 1, MPI_LMP_TAGINT, MPI_MAX, world);
+    MPI_Allreduce(&maxmol, &mol_offset, 1, MPI_LMP_TAGINT, MPI_MAX, world);
   }
 
   // set up pointer to hold original styles while we replace them with "zero"
@@ -377,37 +414,37 @@ void ReadData::command(int narg, char **arg)
     saved_pair_style = force->pair_style;
     force->pair = nullptr;
     force->pair_style = nullptr;
-    force->create_pair("zero",0);
-    if (force->pair) force->pair->settings(2,coeffs);
+    force->create_pair("zero", 0);
+    if (force->pair) force->pair->settings(2, coeffs);
 
     coeffs[0] = coeffs[1];
     saved_bond = force->bond;
     saved_bond_style = force->bond_style;
     force->bond = nullptr;
     force->bond_style = nullptr;
-    force->create_bond("zero",0);
-    if (force->bond) force->bond->settings(1,coeffs);
+    force->create_bond("zero", 0);
+    if (force->bond) force->bond->settings(1, coeffs);
 
     saved_angle = force->angle;
     saved_angle_style = force->angle_style;
     force->angle = nullptr;
     force->angle_style = nullptr;
-    force->create_angle("zero",0);
-    if (force->angle) force->angle->settings(1,coeffs);
+    force->create_angle("zero", 0);
+    if (force->angle) force->angle->settings(1, coeffs);
 
     saved_dihedral = force->dihedral;
     saved_dihedral_style = force->dihedral_style;
     force->dihedral = nullptr;
     force->dihedral_style = nullptr;
-    force->create_dihedral("zero",0);
-    if (force->dihedral) force->dihedral->settings(1,coeffs);
+    force->create_dihedral("zero", 0);
+    if (force->dihedral) force->dihedral->settings(1, coeffs);
 
     saved_improper = force->improper;
     saved_improper_style = force->improper_style;
     force->improper = nullptr;
     force->improper_style = nullptr;
-    force->create_improper("zero",0);
-    if (force->improper) force->improper->settings(1,coeffs);
+    force->create_improper("zero", 0);
+    if (force->improper) force->improper->settings(1, coeffs);
 
     saved_kspace = force->kspace;
     saved_kspace_style = force->kspace_style;
@@ -423,9 +460,9 @@ void ReadData::command(int narg, char **arg)
 
   // flags for this data file
 
-  int atomflag,topoflag;
-  int bondflag,angleflag,dihedralflag,improperflag;
-  int ellipsoidflag,lineflag,triflag,bodyflag;
+  int atomflag, topoflag;
+  int bondflag, angleflag, dihedralflag, improperflag;
+  int ellipsoidflag, lineflag, triflag, bodyflag;
 
   atomflag = topoflag = 0;
   bondflag = angleflag = dihedralflag = improperflag = 0;
@@ -451,9 +488,10 @@ void ReadData::command(int narg, char **arg)
     // open file on proc 0
 
     if (me == 0) {
-      if (firstpass) utils::logmesg(lmp,"Reading data file ...\n");
+      if (firstpass) utils::logmesg(lmp, "Reading data file ...\n");
       open(arg[0]);
-    } else fp = nullptr;
+    } else
+      fp = nullptr;
 
     // read header info
 
@@ -472,8 +510,10 @@ void ReadData::command(int narg, char **arg)
       atom->improper_per_atom = atom->extra_improper_per_atom;
 
       int n;
-      if (comm->nprocs == 1) n = static_cast<int> (atom->natoms);
-      else n = static_cast<int> (LB_FACTOR * atom->natoms / comm->nprocs);
+      if (comm->nprocs == 1)
+        n = static_cast<int>(atom->natoms);
+      else
+        n = static_cast<int>(LB_FACTOR * atom->natoms / comm->nprocs);
 
       atom->allocate_type_arrays();
       atom->deallocate_topology();
@@ -482,16 +522,21 @@ void ReadData::command(int narg, char **arg)
 
       bigint nbig = n;
       nbig = atom->avec->roundup(nbig);
-      n = static_cast<int> (nbig);
+      n = static_cast<int>(nbig);
       atom->avec->grow(n);
 
-      domain->boxlo[0] = boxlo[0]; domain->boxhi[0] = boxhi[0];
-      domain->boxlo[1] = boxlo[1]; domain->boxhi[1] = boxhi[1];
-      domain->boxlo[2] = boxlo[2]; domain->boxhi[2] = boxhi[2];
+      domain->boxlo[0] = boxlo[0];
+      domain->boxhi[0] = boxhi[0];
+      domain->boxlo[1] = boxlo[1];
+      domain->boxhi[1] = boxhi[1];
+      domain->boxlo[2] = boxlo[2];
+      domain->boxhi[2] = boxhi[2];
 
       if (triclinic) {
         domain->triclinic = 1;
-        domain->xy = xy; domain->xz = xz; domain->yz = yz;
+        domain->xy = xy;
+        domain->xz = xz;
+        domain->yz = yz;
       }
 
       domain->print_box("  ");
@@ -505,12 +550,12 @@ void ReadData::command(int narg, char **arg)
     // only done if firstpass and not first data file
 
     if (firstpass && addflag != NONE) {
-      domain->boxlo[0] = MIN(domain->boxlo[0],boxlo[0]+shift[0]);
-      domain->boxhi[0] = MAX(domain->boxhi[0],boxhi[0]+shift[0]);
-      domain->boxlo[1] = MIN(domain->boxlo[1],boxlo[1]+shift[1]);
-      domain->boxhi[1] = MAX(domain->boxhi[1],boxhi[1]+shift[1]);
-      domain->boxlo[2] = MIN(domain->boxlo[2],boxlo[2]+shift[2]);
-      domain->boxhi[2] = MAX(domain->boxhi[2],boxhi[2]+shift[2]);
+      domain->boxlo[0] = MIN(domain->boxlo[0], boxlo[0] + shift[0]);
+      domain->boxhi[0] = MAX(domain->boxhi[0], boxhi[0] + shift[0]);
+      domain->boxlo[1] = MIN(domain->boxlo[1], boxlo[1] + shift[1]);
+      domain->boxhi[1] = MAX(domain->boxhi[1], boxhi[1] + shift[1]);
+      domain->boxlo[2] = MIN(domain->boxlo[2], boxlo[2] + shift[2]);
+      domain->boxhi[2] = MAX(domain->boxhi[2], boxhi[2] + shift[2]);
 
       // NOTE: not sure what to do about tilt value in subsequent data files
       //if (triclinic) {
@@ -524,244 +569,338 @@ void ReadData::command(int narg, char **arg)
       domain->set_local_box();
     }
 
+    // allocate space for type label map
+
+    if (firstpass) {
+      delete lmap;
+      lmap = new LabelMap(lmp, ntypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes);
+    }
+
     // customize for new sections
     // read rest of file in free format
 
     while (strlen(keyword)) {
 
-      if (strcmp(keyword,"Atoms") == 0) {
+      if (strcmp(keyword, "Atoms") == 0) {
         atomflag = 1;
         if (firstpass) {
-          if (me == 0 && !style_match(style,atom->atom_style))
-            error->warning(FLERR,"Atom style in data file differs "
-                           "from currently defined atom style");
+          if (me == 0 && !style_match(style, atom->atom_style))
+            error->warning(FLERR,
+                           "Atom style in data file differs from currently defined atom style");
           atoms();
-        } else skip_lines(natoms);
+        } else
+          skip_lines(natoms);
 
-      } else if (strcmp(keyword,"Velocities") == 0) {
-        if (atomflag == 0)
-          error->all(FLERR,"Must read Atoms before Velocities");
-        if (firstpass) velocities();
-        else skip_lines(natoms);
+      } else if (strcmp(keyword, "Velocities") == 0) {
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Velocities");
+        if (firstpass)
+          velocities();
+        else
+          skip_lines(natoms);
 
-      } else if (strcmp(keyword,"Bonds") == 0) {
+      } else if (strcmp(keyword, "Bonds") == 0) {
         topoflag = bondflag = 1;
-        if (nbonds == 0) error->all(FLERR,"Invalid data file section: Bonds");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Bonds");
+        if (nbonds == 0) error->all(FLERR, "Invalid data file section: Bonds");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Bonds");
         bonds(firstpass);
 
-      } else if (strcmp(keyword,"Angles") == 0) {
+      } else if (strcmp(keyword, "Angles") == 0) {
         topoflag = angleflag = 1;
-        if (nangles == 0) error->all(FLERR,"Invalid data file section: Angles");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Angles");
+        if (nangles == 0) error->all(FLERR, "Invalid data file section: Angles");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Angles");
         angles(firstpass);
 
-      } else if (strcmp(keyword,"Dihedrals") == 0) {
+      } else if (strcmp(keyword, "Dihedrals") == 0) {
         topoflag = dihedralflag = 1;
-        if (ndihedrals == 0) error->all(FLERR,"Invalid data file section: Dihedrals");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Dihedrals");
+        if (ndihedrals == 0) error->all(FLERR, "Invalid data file section: Dihedrals");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Dihedrals");
         dihedrals(firstpass);
 
-      } else if (strcmp(keyword,"Impropers") == 0) {
+      } else if (strcmp(keyword, "Impropers") == 0) {
         topoflag = improperflag = 1;
-        if (nimpropers == 0) error->all(FLERR,"Invalid data file section: Impropers");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Impropers");
+        if (nimpropers == 0) error->all(FLERR, "Invalid data file section: Impropers");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Impropers");
         impropers(firstpass);
 
-      } else if (strcmp(keyword,"Ellipsoids") == 0) {
+      } else if (strcmp(keyword, "Ellipsoids") == 0) {
         ellipsoidflag = 1;
-        if (!avec_ellipsoid) error->all(FLERR,"Invalid data file section: Ellipsoids");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Ellipsoids");
+        if (!avec_ellipsoid) error->all(FLERR, "Invalid data file section: Ellipsoids");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Ellipsoids");
         if (firstpass)
-          bonus(nellipsoids,(AtomVec *) avec_ellipsoid,"ellipsoids");
-        else skip_lines(nellipsoids);
+          bonus(nellipsoids, (AtomVec *) avec_ellipsoid, "ellipsoids");
+        else
+          skip_lines(nellipsoids);
 
-      } else if (strcmp(keyword,"Lines") == 0) {
+      } else if (strcmp(keyword, "Lines") == 0) {
         lineflag = 1;
-        if (!avec_line) error->all(FLERR,"Invalid data file section: Lines");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Lines");
-        if (firstpass) bonus(nlines,(AtomVec *) avec_line,"lines");
-        else skip_lines(nlines);
+        if (!avec_line) error->all(FLERR, "Invalid data file section: Lines");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Lines");
+        if (firstpass)
+          bonus(nlines, (AtomVec *) avec_line, "lines");
+        else
+          skip_lines(nlines);
 
-      } else if (strcmp(keyword,"Triangles") == 0) {
+      } else if (strcmp(keyword, "Triangles") == 0) {
         triflag = 1;
-        if (!avec_tri) error->all(FLERR,"Invalid data file section: Triangles");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Triangles");
-        if (firstpass) bonus(ntris,(AtomVec *) avec_tri,"triangles");
-        else skip_lines(ntris);
+        if (!avec_tri) error->all(FLERR, "Invalid data file section: Triangles");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Triangles");
+        if (firstpass)
+          bonus(ntris, (AtomVec *) avec_tri, "triangles");
+        else
+          skip_lines(ntris);
 
-      } else if (strcmp(keyword,"Bodies") == 0) {
+      } else if (strcmp(keyword, "Bodies") == 0) {
         bodyflag = 1;
-        if (!avec_body)
-          error->all(FLERR,"Invalid data file section: Bodies");
-        if (atomflag == 0) error->all(FLERR,"Must read Atoms before Bodies");
-        bodies(firstpass,(AtomVec *) avec_body);
+        if (!avec_body) error->all(FLERR, "Invalid data file section: Bodies");
+        if (atomflag == 0) error->all(FLERR, "Must read Atoms before Bodies");
+        bodies(firstpass, (AtomVec *) avec_body);
 
-      } else if (strcmp(keyword,"Masses") == 0) {
-        if (firstpass) mass();
-        else skip_lines(ntypes);
-      } else if (strcmp(keyword,"Pair Coeffs") == 0) {
-        if (force->pair == nullptr)
-          error->all(FLERR,"Must define pair_style before Pair Coeffs");
+      } else if (strcmp(keyword, "Masses") == 0) {
+        if (firstpass)
+          mass();
+        else
+          skip_lines(ntypes);
+      } else if (strcmp(keyword, "Pair Coeffs") == 0) {
+        if (force->pair == nullptr) error->all(FLERR, "Must define pair_style before Pair Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->pair_style))
-            error->warning(FLERR,"Pair style in data file differs "
-                           "from currently defined pair style");
+          if (me == 0 && !style_match(style, force->pair_style))
+            error->warning(FLERR,
+                           "Pair style in data file differs from currently defined pair style");
           paircoeffs();
-        } else skip_lines(ntypes);
-      } else if (strcmp(keyword,"PairIJ Coeffs") == 0) {
+        } else
+          skip_lines(ntypes);
+      } else if (strcmp(keyword, "PairIJ Coeffs") == 0) {
         if (force->pair == nullptr)
-          error->all(FLERR,"Must define pair_style before PairIJ Coeffs");
+          error->all(FLERR, "Must define pair_style before PairIJ Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->pair_style))
-            error->warning(FLERR,"Pair style in data file differs "
+          if (me == 0 && !style_match(style, force->pair_style))
+            error->warning(FLERR,
+                           "Pair style in data file differs "
                            "from currently defined pair style");
           pairIJcoeffs();
-        } else skip_lines(ntypes*(ntypes+1)/2);
-      } else if (strcmp(keyword,"Bond Coeffs") == 0) {
+        } else
+          skip_lines(ntypes * (ntypes + 1) / 2);
+      } else if (strcmp(keyword, "Bond Coeffs") == 0) {
         if (atom->avec->bonds_allow == 0)
-          error->all(FLERR,"Invalid data file section: Bond Coeffs");
-        if (force->bond == nullptr)
-          error->all(FLERR,"Must define bond_style before Bond Coeffs");
+          error->all(FLERR, "Invalid data file section: Bond Coeffs");
+        if (force->bond == nullptr) error->all(FLERR, "Must define bond_style before Bond Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->bond_style))
-            error->warning(FLERR,"Bond style in data file differs "
-                           "from currently defined bond style");
+          if (me == 0 && !style_match(style, force->bond_style))
+            error->warning(FLERR,
+                           "Bond style in data file differs from currently defined bond style");
           bondcoeffs();
-        } else skip_lines(nbondtypes);
-      } else if (strcmp(keyword,"Angle Coeffs") == 0) {
+        } else
+          skip_lines(nbondtypes);
+      } else if (strcmp(keyword, "Angle Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: Angle Coeffs");
+          error->all(FLERR, "Invalid data file section: Angle Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before Angle Coeffs");
+          error->all(FLERR, "Must define angle_style before Angle Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->angle_style))
-            error->warning(FLERR,"Angle style in data file differs "
-                           "from currently defined angle style");
+          if (me == 0 && !style_match(style, force->angle_style))
+            error->warning(FLERR,
+                           "Angle style in data file differs from currently defined angle style");
           anglecoeffs(0);
-        } else skip_lines(nangletypes);
-      } else if (strcmp(keyword,"Dihedral Coeffs") == 0) {
+        } else
+          skip_lines(nangletypes);
+      } else if (strcmp(keyword, "Dihedral Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: Dihedral Coeffs");
+          error->all(FLERR, "Invalid data file section: Dihedral Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before Dihedral Coeffs");
+          error->all(FLERR, "Must define dihedral_style before Dihedral Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->dihedral_style))
-            error->warning(FLERR,"Dihedral style in data file differs "
+          if (me == 0 && !style_match(style, force->dihedral_style))
+            error->warning(FLERR,
+                           "Dihedral style in data file differs "
                            "from currently defined dihedral style");
           dihedralcoeffs(0);
-        } else skip_lines(ndihedraltypes);
-      } else if (strcmp(keyword,"Improper Coeffs") == 0) {
+        } else
+          skip_lines(ndihedraltypes);
+      } else if (strcmp(keyword, "Improper Coeffs") == 0) {
         if (atom->avec->impropers_allow == 0)
-          error->all(FLERR,"Invalid data file section: Improper Coeffs");
+          error->all(FLERR, "Invalid data file section: Improper Coeffs");
         if (force->improper == nullptr)
-          error->all(FLERR,"Must define improper_style before Improper Coeffs");
+          error->all(FLERR, "Must define improper_style before Improper Coeffs");
         if (firstpass) {
-          if (me == 0 && !style_match(style,force->improper_style))
-            error->warning(FLERR,"Improper style in data file differs "
+          if (me == 0 && !style_match(style, force->improper_style))
+            error->warning(FLERR,
+                           "Improper style in data file differs "
                            "from currently defined improper style");
           impropercoeffs(0);
-        } else skip_lines(nimpropertypes);
+        } else
+          skip_lines(nimpropertypes);
 
-      } else if (strcmp(keyword,"BondBond Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondBond Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondBond Coeffs");
+          error->all(FLERR, "Invalid data file section: BondBond Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before BondBond Coeffs");
-        if (firstpass) anglecoeffs(1);
-        else skip_lines(nangletypes);
+          error->all(FLERR, "Must define angle_style before BondBond Coeffs");
+        if (firstpass)
+          anglecoeffs(1);
+        else
+          skip_lines(nangletypes);
 
-      } else if (strcmp(keyword,"BondAngle Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondAngle Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondAngle Coeffs");
+          error->all(FLERR, "Invalid data file section: BondAngle Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before BondAngle Coeffs");
-        if (firstpass) anglecoeffs(2);
-        else skip_lines(nangletypes);
-      } else if (strcmp(keyword,"UreyBradley Coeffs") == 0) {
+          error->all(FLERR, "Must define angle_style before BondAngle Coeffs");
+        if (firstpass)
+          anglecoeffs(2);
+        else
+          skip_lines(nangletypes);
+      } else if (strcmp(keyword, "UreyBradley Coeffs") == 0) {
         if (atom->avec->angles_allow == 0)
-          error->all(FLERR,"Invalid data file section: UreyBradley Coeffs");
+          error->all(FLERR, "Invalid data file section: UreyBradley Coeffs");
         if (force->angle == nullptr)
-          error->all(FLERR,"Must define angle_style before UreyBradley Coeffs");
-        if (firstpass) anglecoeffs(3);
-        else skip_lines(nangletypes);
+          error->all(FLERR, "Must define angle_style before UreyBradley Coeffs");
+        if (firstpass)
+          anglecoeffs(3);
+        else
+          skip_lines(nangletypes);
 
-      } else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "MiddleBondTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: MiddleBondTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: MiddleBondTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before MiddleBondTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(1);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before MiddleBondTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(1);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"EndBondTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "EndBondTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: EndBondTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: EndBondTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before EndBondTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(2);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before EndBondTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(2);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before AngleTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(3);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before AngleTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(3);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleAngleTorsion Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleAngleTorsion Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleAngleTorsion Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleAngleTorsion Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before AngleAngleTorsion Coeffs");
-        if (firstpass) dihedralcoeffs(4);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before AngleAngleTorsion Coeffs");
+        if (firstpass)
+          dihedralcoeffs(4);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"BondBond13 Coeffs") == 0) {
+      } else if (strcmp(keyword, "BondBond13 Coeffs") == 0) {
         if (atom->avec->dihedrals_allow == 0)
-          error->all(FLERR,"Invalid data file section: BondBond13 Coeffs");
+          error->all(FLERR, "Invalid data file section: BondBond13 Coeffs");
         if (force->dihedral == nullptr)
-          error->all(FLERR,"Must define dihedral_style before BondBond13 Coeffs");
-        if (firstpass) dihedralcoeffs(5);
-        else skip_lines(ndihedraltypes);
+          error->all(FLERR, "Must define dihedral_style before BondBond13 Coeffs");
+        if (firstpass)
+          dihedralcoeffs(5);
+        else
+          skip_lines(ndihedraltypes);
 
-      } else if (strcmp(keyword,"AngleAngle Coeffs") == 0) {
+      } else if (strcmp(keyword, "AngleAngle Coeffs") == 0) {
         if (atom->avec->impropers_allow == 0)
-          error->all(FLERR,"Invalid data file section: AngleAngle Coeffs");
+          error->all(FLERR, "Invalid data file section: AngleAngle Coeffs");
         if (force->improper == nullptr)
-          error->all(FLERR,"Must define improper_style before AngleAngle Coeffs");
-        if (firstpass) impropercoeffs(1);
-        else skip_lines(nimpropertypes);
+          error->all(FLERR, "Must define improper_style before AngleAngle Coeffs");
+        if (firstpass)
+          impropercoeffs(1);
+        else
+          skip_lines(nimpropertypes);
 
-      // if specified fix matches, it processes section
+      } else if (strcmp(keyword, "Atom Type Labels") == 0) {
+        if (firstpass) {
+          if (atomflag == 1) error->all(FLERR, "Must read Atom Type Labels before Atoms");
+          tlabelflag = 1;
+          typelabels(Atom::ATOM);
+        } else
+          skip_lines(ntypes);
+
+      } else if (strcmp(keyword, "Bond Type Labels") == 0) {
+        if (nbondtypes) {
+          if (firstpass) {
+            if (bondflag == 1) error->all(FLERR, "Must read Bond Type Labels before Bonds");
+            blabelflag = 1;
+            typelabels(Atom::BOND);
+          } else
+            skip_lines(nbondtypes);
+        }
+
+      } else if (strcmp(keyword, "Angle Type Labels") == 0) {
+        if (nangletypes) {
+          if (firstpass) {
+            if (angleflag == 1) error->all(FLERR, "Must read Angle Type Labels before Angles");
+            alabelflag = 1;
+            typelabels(Atom::ANGLE);
+          } else
+            skip_lines(nangletypes);
+        }
+
+      } else if (strcmp(keyword, "Dihedral Type Labels") == 0) {
+        if (ndihedraltypes) {
+          if (firstpass) {
+            if (dihedralflag == 1)
+              error->all(FLERR, "Must read Dihedral Type Labels before Dihedrals");
+            dlabelflag = 1;
+            typelabels(Atom::DIHEDRAL);
+          } else
+            skip_lines(ndihedraltypes);
+        }
+
+      } else if (strcmp(keyword, "Improper Type Labels") == 0) {
+        if (nimpropertypes) {
+          if (firstpass) {
+            if (improperflag == 1)
+              error->all(FLERR, "Must read Improper Type Labels before Impropers");
+            ilabelflag = 1;
+            typelabels(Atom::IMPROPER);
+          } else
+            skip_lines(nimpropertypes);
+        }
+
+        // if specified fix matches, it processes section
 
       } else if (nfix) {
         int i;
         for (i = 0; i < nfix; i++)
-          if (strcmp(keyword,fix_section[i]) == 0) {
-            if (firstpass) fix(fix_index[i],keyword);
-            else skip_lines(fix_index[i]->read_data_skip_lines(keyword));
+          if (strcmp(keyword, fix_section[i]) == 0) {
+            if (firstpass)
+              fix(fix_index[i], keyword);
+            else
+              skip_lines(fix_index[i]->read_data_skip_lines(keyword));
             break;
           }
         if (i == nfix)
-          error->all(FLERR,"Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
+          error->all(FLERR, "Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
 
-      } else error->all(FLERR,"Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
+      } else
+        error->all(FLERR, "Unknown identifier in data file: {}{}", keyword, utils::errorurl(1));
 
       parse_keyword(0);
     }
 
     // error if natoms > 0 yet no atoms were read
 
-    if (natoms > 0 && atomflag == 0)
-      error->all(FLERR,"No atoms in data file");
+    if (natoms > 0 && atomflag == 0) error->all(FLERR, "No valid atoms found in data file");
 
     // close file
 
     if (me == 0) {
-      if (compressed) platform::pclose(fp);
-      else fclose(fp);
+      if (compressed)
+        platform::pclose(fp);
+      else
+        fclose(fp);
       fp = nullptr;
     }
 
@@ -772,13 +911,18 @@ void ReadData::command(int narg, char **arg)
     // at end of 1st pass, error check for required sections
     // customize for new sections
 
-    if ((nbonds && !bondflag) || (nangles && !angleflag) ||
-        (ndihedrals && !dihedralflag) || (nimpropers && !improperflag))
-      error->one(FLERR,"Needed molecular topology not in data file");
+    if (nbonds && !bondflag) error->one(FLERR, "Bonds section for {} bonds not found", nbonds);
+    if (nangles && !angleflag) error->one(FLERR, "Angles section for {} angles not found", nangles);
+    if (ndihedrals && !dihedralflag)
+      error->one(FLERR, "Dihedrals section for {} dihedrals not found", ndihedrals);
+    if (nimpropers && !improperflag)
+      error->one(FLERR, "Impropers section for {} impropers not found", nimpropers);
 
-    if ((nellipsoids && !ellipsoidflag) || (nlines && !lineflag) ||
-        (ntris && !triflag) || (nbodies && !bodyflag))
-      error->one(FLERR,"Needed bonus data not in data file");
+    if (nellipsoids && !ellipsoidflag)
+      error->one(FLERR, "Ellipsoids section for {} ellipsoids not found", nellipsoids);
+    if (nlines && !lineflag) error->one(FLERR, "Lines section for {} lines not found", nlines);
+    if (ntris && !triflag) error->one(FLERR, "Triangles section for {} triangles not found", ntris);
+    if (nbodies && !bodyflag) error->one(FLERR, "Bodies section for {} bodies not found", nbodies);
 
     // break out of loop if no molecular topology in file
     // else make 2nd pass
@@ -797,15 +941,14 @@ void ReadData::command(int narg, char **arg)
 
   // init per-atom fix/compute/variable values for created atoms
 
-  atom->data_fix_compute_variable(nlocal_previous,atom->nlocal);
+  atom->data_fix_compute_variable(nlocal_previous, atom->nlocal);
 
   // assign atoms added by this data file to specified group
 
   if (groupbit) {
     int *mask = atom->mask;
     int nlocal = atom->nlocal;
-    for (int i = nlocal_previous; i < nlocal; i++)
-      mask[i] |= groupbit;
+    for (int i = nlocal_previous; i < nlocal; i++) mask[i] |= groupbit;
   }
 
   // create special bond lists for molecular systems
@@ -823,14 +966,14 @@ void ReadData::command(int narg, char **arg)
     int *molatom = atom->molatom;
     int nlocal = atom->nlocal;
 
-    int imol,iatom;
-    bigint nbonds,nangles,ndihedrals,nimpropers;
+    int imol, iatom;
+    bigint nbonds, nangles, ndihedrals, nimpropers;
     nbonds = nangles = ndihedrals = nimpropers = 0;
 
     for (int i = 0; i < nlocal; i++) {
       imol = molindex[i];
       iatom = molatom[i];
-      if (imol >=0) {
+      if (imol >= 0) {
         nbonds += onemols[imol]->num_bond[iatom];
         nangles += onemols[imol]->num_angle[iatom];
         ndihedrals += onemols[imol]->num_dihedral[iatom];
@@ -838,24 +981,20 @@ void ReadData::command(int narg, char **arg)
       }
     }
 
-    MPI_Allreduce(&nbonds,&atom->nbonds,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&nangles,&atom->nangles,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
-    MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    MPI_Allreduce(&nbonds, &atom->nbonds, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&nangles, &atom->nangles, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&ndihedrals, &atom->ndihedrals, 1, MPI_LMP_BIGINT, MPI_SUM, world);
+    MPI_Allreduce(&nimpropers, &atom->nimpropers, 1, MPI_LMP_BIGINT, MPI_SUM, world);
 
     if (me == 0) {
       std::string mesg;
 
-      if (atom->nbonds)
-        mesg += fmt::format("  {} template bonds\n",atom->nbonds);
-      if (atom->nangles)
-        mesg += fmt::format("  {} template angles\n",atom->nangles);
-      if (atom->ndihedrals)
-        mesg += fmt::format("  {} template dihedrals\n",atom->ndihedrals);
-      if (atom->nimpropers)
-        mesg += fmt::format("  {} template impropers\n",atom->nimpropers);
+      if (atom->nbonds) mesg += fmt::format("  {} template bonds\n", atom->nbonds);
+      if (atom->nangles) mesg += fmt::format("  {} template angles\n", atom->nangles);
+      if (atom->ndihedrals) mesg += fmt::format("  {} template dihedrals\n", atom->ndihedrals);
+      if (atom->nimpropers) mesg += fmt::format("  {} template impropers\n", atom->nimpropers);
 
-      utils::logmesg(lmp,mesg);
+      utils::logmesg(lmp, mesg);
     }
   }
 
@@ -898,9 +1037,9 @@ void ReadData::command(int narg, char **arg)
 
     bigint natoms;
     bigint nblocal = atom->nlocal;
-    MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
+    MPI_Allreduce(&nblocal, &natoms, 1, MPI_LMP_BIGINT, MPI_SUM, world);
     if (natoms != atom->natoms)
-      error->all(FLERR,"Read_data shrink wrap did not assign all atoms correctly");
+      error->all(FLERR, "Read_data shrink wrap did not assign all atoms correctly");
   }
 
   // restore old styles, when reading with nocoeff flag given
@@ -940,7 +1079,7 @@ void ReadData::command(int narg, char **arg)
   MPI_Barrier(world);
 
   if (comm->me == 0)
-    utils::logmesg(lmp,"  read_data CPU = {:.3f} seconds\n",platform::walltime()-time1);
+    utils::logmesg(lmp, "  read_data CPU = {:.3f} seconds\n", platform::walltime() - time1);
 }
 
 /* ----------------------------------------------------------------------
@@ -972,8 +1111,8 @@ void ReadData::header(int firstpass)
   // skip 1st line of file
 
   if (me == 0) {
-    char *eof = utils::fgets_trunc(line,MAXLINE,fp);
-    if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+    char *eof = utils::fgets_trunc(line, MAXLINE, fp);
+    if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
   }
 
   while (true) {
@@ -981,10 +1120,12 @@ void ReadData::header(int firstpass)
     // read a line and bcast length
 
     if (me == 0) {
-      if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) n = 0;
-      else n = strlen(line) + 1;
+      if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr)
+        n = 0;
+      else
+        n = strlen(line) + 1;
     }
-    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
 
     // if n = 0 then end-of-file so return with blank line
 
@@ -993,13 +1134,13 @@ void ReadData::header(int firstpass)
       return;
     }
 
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
+    MPI_Bcast(line, n, MPI_CHAR, 0, world);
 
     // trim anything from '#' onward
     // if line is blank, continue
 
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    if (strspn(line," \t\n\r") == strlen(line)) continue;
+    if ((ptr = strchr(line, '#'))) *ptr = '\0';
+    if (strspn(line, " \t\n\r") == strlen(line)) continue;
 
     // allow special fixes first chance to match and process the line
     // if fix matches, continue to next header line
@@ -1007,7 +1148,7 @@ void ReadData::header(int firstpass)
     if (nfix) {
       for (n = 0; n < nfix; n++) {
         if (!fix_header[n]) continue;
-        if (strstr(line,fix_header[n])) {
+        if (strstr(line, fix_header[n])) {
           fix_index[n]->read_data_header(line);
           break;
         }
@@ -1021,170 +1162,181 @@ void ReadData::header(int firstpass)
     int extra_flag_value = 0;
     auto words = utils::split_words(line);
 
-    if (utils::strmatch(line,"^\\s*\\d+\\s+atoms\\s")) {
+    if (utils::strmatch(line, "^\\s*\\d+\\s+atoms\\s")) {
       natoms = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->natoms = natoms;
-      else if (firstpass) atom->natoms += natoms;
+      if (addflag == NONE)
+        atom->natoms = natoms;
+      else if (firstpass)
+        atom->natoms += natoms;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+ellipsoids\\s")) {
-      if (!avec_ellipsoid) error->all(FLERR,"No ellipsoids allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+ellipsoids\\s")) {
+      if (!avec_ellipsoid) error->all(FLERR, "No ellipsoids allowed with this atom style");
       nellipsoids = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nellipsoids = nellipsoids;
-      else if (firstpass) atom->nellipsoids += nellipsoids;
+      if (addflag == NONE)
+        atom->nellipsoids = nellipsoids;
+      else if (firstpass)
+        atom->nellipsoids += nellipsoids;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+lines\\s")) {
-      if (!avec_line) error->all(FLERR,"No lines allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+lines\\s")) {
+      if (!avec_line) error->all(FLERR, "No lines allowed with this atom style");
       nlines = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nlines = nlines;
-      else if (firstpass) atom->nlines += nlines;
+      if (addflag == NONE)
+        atom->nlines = nlines;
+      else if (firstpass)
+        atom->nlines += nlines;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+triangles\\s")) {
-      if (!avec_tri) error->all(FLERR,"No triangles allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+triangles\\s")) {
+      if (!avec_tri) error->all(FLERR, "No triangles allowed with this atom style");
       ntris = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->ntris = ntris;
-      else if (firstpass) atom->ntris += ntris;
+      if (addflag == NONE)
+        atom->ntris = ntris;
+      else if (firstpass)
+        atom->ntris += ntris;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+bodies\\s")) {
-      if (!avec_body) error->all(FLERR,"No bodies allowed with this atom style");
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+bodies\\s")) {
+      if (!avec_body) error->all(FLERR, "No bodies allowed with this atom style");
       nbodies = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nbodies = nbodies;
-      else if (firstpass) atom->nbodies += nbodies;
+      if (addflag == NONE)
+        atom->nbodies = nbodies;
+      else if (firstpass)
+        atom->nbodies += nbodies;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+bonds\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+bonds\\s")) {
       nbonds = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nbonds = nbonds;
-      else if (firstpass) atom->nbonds += nbonds;
+      if (addflag == NONE)
+        atom->nbonds = nbonds;
+      else if (firstpass)
+        atom->nbonds += nbonds;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+angles\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+angles\\s")) {
       nangles = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nangles = nangles;
-      else if (firstpass) atom->nangles += nangles;
+      if (addflag == NONE)
+        atom->nangles = nangles;
+      else if (firstpass)
+        atom->nangles += nangles;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedrals\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+dihedrals\\s")) {
       ndihedrals = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->ndihedrals = ndihedrals;
-      else if (firstpass) atom->ndihedrals += ndihedrals;
+      if (addflag == NONE)
+        atom->ndihedrals = ndihedrals;
+      else if (firstpass)
+        atom->ndihedrals += ndihedrals;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+impropers\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+impropers\\s")) {
       nimpropers = utils::bnumeric(FLERR, words[0], false, lmp);
-      if (addflag == NONE) atom->nimpropers = nimpropers;
-      else if (firstpass) atom->nimpropers += nimpropers;
+      if (addflag == NONE)
+        atom->nimpropers = nimpropers;
+      else if (firstpass)
+        atom->nimpropers += nimpropers;
 
-    // Atom class type settings are only set by first data file
+      // Atom class type settings are only set by first data file
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+atom\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+atom\\s+types\\s")) {
       ntypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->ntypes = ntypes + extra_atom_types;
 
-    } else if (utils::strmatch(line,"\\s*\\d+\\s+bond\\s+types\\s")) {
+    } else if (utils::strmatch(line, "\\s*\\d+\\s+bond\\s+types\\s")) {
       nbondtypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nbondtypes = nbondtypes + extra_bond_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+angle\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+angle\\s+types\\s")) {
       nangletypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nangletypes = nangletypes + extra_angle_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+dihedral\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+dihedral\\s+types\\s")) {
       ndihedraltypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->ndihedraltypes = ndihedraltypes + extra_dihedral_types;
 
-    } else if (utils::strmatch(line,"^\\s*\\d+\\s+improper\\s+types\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\d+\\s+improper\\s+types\\s")) {
       nimpropertypes = utils::inumeric(FLERR, words[0], false, lmp);
       if (addflag == NONE) atom->nimpropertypes = nimpropertypes + extra_improper_types;
 
-    // these settings only used by first data file
-    // also, these are obsolescent. we parse them to maintain backward
-    // compatibility, but the recommended way is to set them via keywords
-    // in the LAMMPS input file. In case these flags are set in both,
-    // the input and the data file, we use the larger of the two.
+      // these settings only used by first data file
+      // also, these are obsolescent. we parse them to maintain backward
+      // compatibility, but the recommended way is to set them via keywords
+      // in the LAMMPS input file. In case these flags are set in both,
+      // the input and the data file, we use the larger of the two.
 
-    } else if (strstr(line,"extra bond per atom")) {
+    } else if (strstr(line, "extra bond per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_bond_per_atom = MAX(atom->extra_bond_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra angle per atom")) {
+      atom->extra_bond_per_atom = MAX(atom->extra_bond_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra angle per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_angle_per_atom = MAX(atom->extra_angle_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra dihedral per atom")) {
+      atom->extra_angle_per_atom = MAX(atom->extra_angle_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra dihedral per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_dihedral_per_atom = MAX(atom->extra_dihedral_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra improper per atom")) {
+      atom->extra_dihedral_per_atom = MAX(atom->extra_dihedral_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra improper per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      atom->extra_improper_per_atom = MAX(atom->extra_improper_per_atom,extra_flag_value);
-    } else if (strstr(line,"extra special per atom")) {
+      atom->extra_improper_per_atom = MAX(atom->extra_improper_per_atom, extra_flag_value);
+    } else if (strstr(line, "extra special per atom")) {
       if (addflag == NONE) extra_flag_value = utils::inumeric(FLERR, words[0], false, lmp);
-      force->special_extra = MAX(force->special_extra,extra_flag_value);
+      force->special_extra = MAX(force->special_extra, extra_flag_value);
 
-    // local copy of box info
-    // so can treat differently for first vs subsequent data files
+      // local copy of box info
+      // so can treat differently for first vs subsequent data files
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+xlo\\s+xhi\\s")) {
       boxlo[0] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[0] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+ylo\\s+yhi\\s")) {
       boxlo[1] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[1] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+zlo\\s+zhi\\s")) {
       boxlo[2] = utils::numeric(FLERR, words[0], false, lmp);
       boxhi[2] = utils::numeric(FLERR, words[1], false, lmp);
 
-    } else if (utils::strmatch(line,"^\\s*\\f+\\s+\\f+\\s+\\f+\\s+xy\\s+xz\\s+yz\\s")) {
+    } else if (utils::strmatch(line, "^\\s*\\f+\\s+\\f+\\s+\\f+\\s+xy\\s+xz\\s+yz\\s")) {
       triclinic = 1;
       xy = utils::numeric(FLERR, words[0], false, lmp);
       xz = utils::numeric(FLERR, words[1], false, lmp);
       yz = utils::numeric(FLERR, words[2], false, lmp);
 
-    } else break;
+    } else
+      break;
   }
 
   // error check on total system size
 
-  if (atom->natoms < 0 || atom->natoms >= MAXBIGINT ||
-      atom->nellipsoids < 0 || atom->nellipsoids >= MAXBIGINT ||
-      atom->nlines < 0 || atom->nlines >= MAXBIGINT ||
-      atom->ntris < 0 || atom->ntris >= MAXBIGINT ||
-      atom->nbodies < 0 || atom->nbodies >= MAXBIGINT ||
-      atom->nbonds < 0 || atom->nbonds >= MAXBIGINT ||
-      atom->nangles < 0 || atom->nangles >= MAXBIGINT ||
-      atom->ndihedrals < 0 || atom->ndihedrals >= MAXBIGINT ||
-      atom->nimpropers < 0 || atom->nimpropers >= MAXBIGINT)
-    error->all(FLERR,"System in data file is too big");
+  if (atom->natoms < 0 || atom->natoms >= MAXBIGINT || atom->nellipsoids < 0 ||
+      atom->nellipsoids >= MAXBIGINT || atom->nlines < 0 || atom->nlines >= MAXBIGINT ||
+      atom->ntris < 0 || atom->ntris >= MAXBIGINT || atom->nbodies < 0 ||
+      atom->nbodies >= MAXBIGINT || atom->nbonds < 0 || atom->nbonds >= MAXBIGINT ||
+      atom->nangles < 0 || atom->nangles >= MAXBIGINT || atom->ndihedrals < 0 ||
+      atom->ndihedrals >= MAXBIGINT || atom->nimpropers < 0 || atom->nimpropers >= MAXBIGINT)
+    error->all(FLERR, "System in data file is too big");
 
   // check that exiting string is a valid section keyword
 
   parse_keyword(1);
-  if (!is_data_section(keyword))
-    error->all(FLERR,"Unknown identifier in data file: {}",keyword);
+  if (!is_data_section(keyword)) error->all(FLERR, "Unknown identifier in data file: {}", keyword);
 
   // error checks on header values
   // must be consistent with atom style and other header values
 
-  if ((atom->nbonds || atom->nbondtypes) &&
-      atom->avec->bonds_allow == 0)
-    error->all(FLERR,"No bonds allowed with this atom style");
-  if ((atom->nangles || atom->nangletypes) &&
-      atom->avec->angles_allow == 0)
-    error->all(FLERR,"No angles allowed with this atom style");
-  if ((atom->ndihedrals || atom->ndihedraltypes) &&
-      atom->avec->dihedrals_allow == 0)
-    error->all(FLERR,"No dihedrals allowed with this atom style");
-  if ((atom->nimpropers || atom->nimpropertypes) &&
-      atom->avec->impropers_allow == 0)
-    error->all(FLERR,"No impropers allowed with this atom style");
+  if ((atom->nbonds || atom->nbondtypes) && atom->avec->bonds_allow == 0)
+    error->all(FLERR, "No bonds allowed with this atom style");
+  if ((atom->nangles || atom->nangletypes) && atom->avec->angles_allow == 0)
+    error->all(FLERR, "No angles allowed with this atom style");
+  if ((atom->ndihedrals || atom->ndihedraltypes) && atom->avec->dihedrals_allow == 0)
+    error->all(FLERR, "No dihedrals allowed with this atom style");
+  if ((atom->nimpropers || atom->nimpropertypes) && atom->avec->impropers_allow == 0)
+    error->all(FLERR, "No impropers allowed with this atom style");
 
   if (atom->nbonds > 0 && atom->nbondtypes <= 0)
-    error->all(FLERR,"Bonds defined but no bond types");
+    error->all(FLERR, "Bonds defined but no bond types");
   if (atom->nangles > 0 && atom->nangletypes <= 0)
-    error->all(FLERR,"Angles defined but no angle types");
+    error->all(FLERR, "Angles defined but no angle types");
   if (atom->ndihedrals > 0 && atom->ndihedraltypes <= 0)
-    error->all(FLERR,"Dihedrals defined but no dihedral types");
+    error->all(FLERR, "Dihedrals defined but no dihedral types");
   if (atom->nimpropers > 0 && atom->nimpropertypes <= 0)
-    error->all(FLERR,"Impropers defined but no improper types");
+    error->all(FLERR, "Impropers defined but no improper types");
 
   if (atom->molecular == Atom::TEMPLATE) {
     if (atom->nbonds || atom->nangles || atom->ndihedrals || atom->nimpropers)
-      error->all(FLERR,"No molecule topology allowed with atom style template");
+      error->all(FLERR, "No molecule topology allowed with atom style template");
   }
 }
 
@@ -1194,17 +1346,20 @@ void ReadData::header(int firstpass)
 
 void ReadData::atoms()
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
-  if (me == 0) utils::logmesg(lmp,"  reading atoms ...\n");
+  if (me == 0) utils::logmesg(lmp, "  reading atoms ...\n");
 
   bigint nread = 0;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_atoms(nchunk,buffer,id_offset,mol_offset,toffset,shiftflag,shift);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+      error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
+    atom->data_atoms(nchunk, buffer, id_offset, mol_offset, toffset, shiftflag, shift, tlabelflag,
+                     lmap->lmap2lmap.atom);
     nread += nchunk;
   }
 
@@ -1214,27 +1369,29 @@ void ReadData::atoms()
 
   if (comm->me == 0) {
     if (atom->reset_image_flag[0])
-      error->warning(FLERR,"Non-zero imageflag(s) in x direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in x direction for "
+                     "non-periodic boundary reset to zero");
     if (atom->reset_image_flag[1])
-      error->warning(FLERR,"Non-zero imageflag(s) in y direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in y direction for "
+                     "non-periodic boundary reset to zero");
     if (atom->reset_image_flag[2])
-      error->warning(FLERR,"Non-zero imageflag(s) in z direction for "
-                           "non-periodic boundary reset to zero");
+      error->warning(FLERR,
+                     "Non-zero imageflag(s) in z direction for "
+                     "non-periodic boundary reset to zero");
   }
 
   // check that all atoms were assigned correctly
 
   bigint n = atom->nlocal;
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   bigint nassign = sum - (atom->natoms - natoms);
 
-  if (me == 0) utils::logmesg(lmp,"  {} atoms\n",nassign);
+  if (me == 0) utils::logmesg(lmp, "  {} atoms\n", nassign);
 
-  if (sum != atom->natoms)
-    error->all(FLERR,"Did not assign all atoms correctly");
+  if (sum != atom->natoms) error->all(FLERR, "Did not assign all atoms correctly");
 
   // check that atom IDs are valid
 
@@ -1259,9 +1416,9 @@ void ReadData::atoms()
 
 void ReadData::velocities()
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
-  if (me == 0) utils::logmesg(lmp,"  reading velocities ...\n");
+  if (me == 0) utils::logmesg(lmp, "  reading velocities ...\n");
 
   int mapflag = 0;
   if (atom->map_style == Atom::MAP_NONE) {
@@ -1273,10 +1430,10 @@ void ReadData::velocities()
   bigint nread = 0;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_vels(nchunk,buffer,id_offset);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    atom->data_vels(nchunk, buffer, id_offset);
     nread += nchunk;
   }
 
@@ -1285,7 +1442,7 @@ void ReadData::velocities()
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0) utils::logmesg(lmp,"  {} velocities\n",natoms);
+  if (me == 0) utils::logmesg(lmp, "  {} velocities\n", natoms);
 }
 
 /* ----------------------------------------------------------------------
@@ -1294,11 +1451,13 @@ void ReadData::velocities()
 
 void ReadData::bonds(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning bonds ...\n");
-    else utils::logmesg(lmp,"  reading bonds ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning bonds ...\n");
+    else
+      utils::logmesg(lmp, "  reading bonds ...\n");
   }
 
   // allocate count if firstpass
@@ -1306,8 +1465,8 @@ void ReadData::bonds(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process bonds
@@ -1315,10 +1474,14 @@ void ReadData::bonds(int firstpass)
   bigint nread = 0;
 
   while (nread < nbonds) {
-    nchunk = MIN(nbonds-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_bonds(nchunk,buffer,count,id_offset,boffset);
+    nchunk = MIN(nbonds - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (blabelflag && !lmap->is_complete(Atom::BOND))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_bonds(nchunk, buffer, count, id_offset, boffset, blabelflag, lmap->lmap2lmap.bond);
     nread += nchunk;
   }
 
@@ -1328,19 +1491,20 @@ void ReadData::bonds(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_bond_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max bonds/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max bonds/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->bond_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many bonds per atom");
-    } else atom->bond_per_atom = maxall;
+    } else
+      atom->bond_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1351,15 +1515,13 @@ void ReadData::bonds(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_bond[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 2;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} bonds\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} bonds\n", sum / factor);
 
-  if (sum != factor*nbonds)
-    error->all(FLERR,"Bonds assigned incorrectly");
+  if (sum != factor * nbonds) error->all(FLERR, "Bonds assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1368,11 +1530,13 @@ void ReadData::bonds(int firstpass)
 
 void ReadData::angles(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning angles ...\n");
-    else utils::logmesg(lmp,"  reading angles ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning angles ...\n");
+    else
+      utils::logmesg(lmp, "  reading angles ...\n");
   }
 
   // allocate count if firstpass
@@ -1380,8 +1544,8 @@ void ReadData::angles(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process angles
@@ -1389,10 +1553,14 @@ void ReadData::angles(int firstpass)
   bigint nread = 0;
 
   while (nread < nangles) {
-    nchunk = MIN(nangles-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_angles(nchunk,buffer,count,id_offset,aoffset);
+    nchunk = MIN(nangles - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (alabelflag && !lmap->is_complete(Atom::ANGLE))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_angles(nchunk, buffer, count, id_offset, aoffset, alabelflag, lmap->lmap2lmap.angle);
     nread += nchunk;
   }
 
@@ -1402,19 +1570,20 @@ void ReadData::angles(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_angle_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max angles/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max angles/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->angle_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many angles per atom");
-    } else atom->angle_per_atom = maxall;
+    } else
+      atom->angle_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1425,15 +1594,13 @@ void ReadData::angles(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_angle[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 3;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} angles\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} angles\n", sum / factor);
 
-  if (sum != factor*nangles)
-    error->all(FLERR,"Angles assigned incorrectly");
+  if (sum != factor * nangles) error->all(FLERR, "Angles assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1442,11 +1609,13 @@ void ReadData::angles(int firstpass)
 
 void ReadData::dihedrals(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning dihedrals ...\n");
-    else utils::logmesg(lmp,"  reading dihedrals ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning dihedrals ...\n");
+    else
+      utils::logmesg(lmp, "  reading dihedrals ...\n");
   }
 
   // allocate count if firstpass
@@ -1454,8 +1623,8 @@ void ReadData::dihedrals(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process dihedrals
@@ -1463,10 +1632,15 @@ void ReadData::dihedrals(int firstpass)
   bigint nread = 0;
 
   while (nread < ndihedrals) {
-    nchunk = MIN(ndihedrals-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_dihedrals(nchunk,buffer,count,id_offset,doffset);
+    nchunk = MIN(ndihedrals - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (dlabelflag && !lmap->is_complete(Atom::DIHEDRAL))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_dihedrals(nchunk, buffer, count, id_offset, doffset, dlabelflag,
+                         lmap->lmap2lmap.dihedral);
     nread += nchunk;
   }
 
@@ -1476,19 +1650,20 @@ void ReadData::dihedrals(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_dihedral_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max dihedrals/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max dihedrals/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->dihedral_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
+        error->all(FLERR,
+                   "Subsequent read data induced "
                    "too many dihedrals per atom");
-    } else atom->dihedral_per_atom = maxall;
+    } else
+      atom->dihedral_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1499,15 +1674,13 @@ void ReadData::dihedrals(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_dihedral[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 4;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} dihedrals\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} dihedrals\n", sum / factor);
 
-  if (sum != factor*ndihedrals)
-    error->all(FLERR,"Dihedrals assigned incorrectly");
+  if (sum != factor * ndihedrals) error->all(FLERR, "Dihedrals assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1516,11 +1689,13 @@ void ReadData::dihedrals(int firstpass)
 
 void ReadData::impropers(int firstpass)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   if (me == 0) {
-    if (firstpass) utils::logmesg(lmp,"  scanning impropers ...\n");
-    else utils::logmesg(lmp,"  reading impropers ...\n");
+    if (firstpass)
+      utils::logmesg(lmp, "  scanning impropers ...\n");
+    else
+      utils::logmesg(lmp, "  reading impropers ...\n");
   }
 
   // allocate count if firstpass
@@ -1528,8 +1703,8 @@ void ReadData::impropers(int firstpass)
   int nlocal = atom->nlocal;
   int *count = nullptr;
   if (firstpass) {
-    memory->create(count,nlocal,"read_data:count");
-    if (count) memset(count,0,nlocal*sizeof(int));
+    memory->create(count, nlocal, "read_data:count");
+    if (count) memset(count, 0, nlocal * sizeof(int));
   }
 
   // read and process impropers
@@ -1537,10 +1712,15 @@ void ReadData::impropers(int firstpass)
   bigint nread = 0;
 
   while (nread < nimpropers) {
-    nchunk = MIN(nimpropers-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_impropers(nchunk,buffer,count,id_offset,ioffset);
+    nchunk = MIN(nimpropers - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    if (ilabelflag && !lmap->is_complete(Atom::IMPROPER))
+      error->all(FLERR,
+                 "Label map is incomplete: "
+                 "all types must be assigned a unique type label");
+    atom->data_impropers(nchunk, buffer, count, id_offset, ioffset, ilabelflag,
+                         lmap->lmap2lmap.improper);
     nread += nchunk;
   }
 
@@ -1550,19 +1730,18 @@ void ReadData::impropers(int firstpass)
 
   if (firstpass) {
     int max = 0;
-    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max,count[i]);
+    for (int i = nlocal_previous; i < nlocal; i++) max = MAX(max, count[i]);
     int maxall;
-    MPI_Allreduce(&max,&maxall,1,MPI_INT,MPI_MAX,world);
+    MPI_Allreduce(&max, &maxall, 1, MPI_INT, MPI_MAX, world);
     if (addflag == NONE) maxall += atom->extra_improper_per_atom;
 
-    if (me == 0)
-      utils::logmesg(lmp,"  {} = max impropers/atom\n",maxall);
+    if (me == 0) utils::logmesg(lmp, "  {} = max impropers/atom\n", maxall);
 
     if (addflag != NONE) {
       if (maxall > atom->improper_per_atom)
-        error->all(FLERR,"Subsequent read data induced "
-                   "too many impropers per atom");
-    } else atom->improper_per_atom = maxall;
+        error->all(FLERR, "Subsequent read data induced too many impropers per atom");
+    } else
+      atom->improper_per_atom = maxall;
 
     memory->destroy(count);
     return;
@@ -1573,15 +1752,13 @@ void ReadData::impropers(int firstpass)
   bigint n = 0;
   for (int i = nlocal_previous; i < nlocal; i++) n += atom->num_improper[i];
   bigint sum;
-  MPI_Allreduce(&n,&sum,1,MPI_LMP_BIGINT,MPI_SUM,world);
+  MPI_Allreduce(&n, &sum, 1, MPI_LMP_BIGINT, MPI_SUM, world);
   int factor = 1;
   if (!force->newton_bond) factor = 4;
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} impropers\n",sum/factor);
+  if (me == 0) utils::logmesg(lmp, "  {} impropers\n", sum / factor);
 
-  if (sum != factor*nimpropers)
-    error->all(FLERR,"Impropers assigned incorrectly");
+  if (sum != factor * nimpropers) error->all(FLERR, "Impropers assigned incorrectly");
 }
 
 /* ----------------------------------------------------------------------
@@ -1591,7 +1768,7 @@ void ReadData::impropers(int firstpass)
 
 void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   int mapflag = 0;
   if (atom->map_style == Atom::MAP_NONE) {
@@ -1604,10 +1781,10 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
   bigint natoms = nbonus;
 
   while (nread < natoms) {
-    nchunk = MIN(natoms-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file");
-    atom->data_bonus(nchunk,buffer,ptr,id_offset);
+    nchunk = MIN(natoms - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file");
+    atom->data_bonus(nchunk, buffer, ptr, id_offset);
     nread += nchunk;
   }
 
@@ -1616,8 +1793,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0)
-    utils::logmesg(lmp,"  {} {}\n",natoms,type);
+  if (me == 0) utils::logmesg(lmp, "  {} {}\n", natoms, type);
 }
 
 /* ----------------------------------------------------------------------
@@ -1629,7 +1805,7 @@ void ReadData::bonus(bigint nbonus, AtomVec *ptr, const char *type)
 
 void ReadData::bodies(int firstpass, AtomVec *ptr)
 {
-  int m,nchunk,nline,nmax,ninteger,ndouble,nword,ncount,onebody;
+  int m, nchunk, nline, nmax, ninteger, ndouble, nword, ncount, onebody;
   char *eof;
 
   int mapflag = 0;
@@ -1646,18 +1822,20 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
   bigint nblocks = nbodies;
 
   while (nread < nblocks) {
-    if (nblocks-nread > CHUNK) nmax = CHUNK;
-    else nmax = nblocks-nread;
+    if (nblocks - nread > CHUNK)
+      nmax = CHUNK;
+    else
+      nmax = nblocks - nread;
 
     if (me == 0) {
       nchunk = 0;
       nline = 0;
       m = 0;
 
-      while (nchunk < nmax && nline <= CHUNK-MAXBODY) {
-        eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
+      while (nchunk < nmax && nline <= CHUNK - MAXBODY) {
+        eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
         const char *buf = &buffer[m];
-        if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+        if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
         try {
           auto values = ValueTokenizer(utils::trim_comment(buf));
           tagint tagdata = values.next_tagint() + id_offset;
@@ -1667,12 +1845,11 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
             throw TokenizerException("Invalid atom ID in body header", utils::trim(buf));
           if (ninteger < 0)
             throw TokenizerException("Invalid number of integers", utils::trim(buf));
-          if (ndouble < 0)
-            throw TokenizerException("Invalid number of doubles", utils::trim(buf));
+          if (ndouble < 0) throw TokenizerException("Invalid number of doubles", utils::trim(buf));
           if (values.has_next())
             throw TokenizerException("Too many tokens in body header", utils::trim(buf));
         } catch (TokenizerException &e) {
-          error->one(FLERR,std::string(e.what()) + " while reading Bodies section of data file");
+          error->one(FLERR, std::string(e.what()) + " while reading Bodies section of data file");
         }
         m += strlen(buf);
 
@@ -1683,48 +1860,44 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
 
         nword = 0;
         while (nword < ninteger) {
-          eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
-          if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+          eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
+          if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
           ncount = utils::trim_and_count_words(&buffer[m]);
-          if (ncount == 0)
-            error->one(FLERR,"Too few values in body lines in data file");
+          if (ncount == 0) error->one(FLERR, "Too few values in body lines in data file");
           nword += ncount;
           m += strlen(&buffer[m]);
           onebody++;
         }
-        if (nword > ninteger)
-          error->one(FLERR,"Too many values in body lines in data file");
+        if (nword > ninteger) error->one(FLERR, "Too many values in body lines in data file");
 
         nword = 0;
         while (nword < ndouble) {
-          eof = utils::fgets_trunc(&buffer[m],MAXLINE,fp);
-          if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+          eof = utils::fgets_trunc(&buffer[m], MAXLINE, fp);
+          if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
           ncount = utils::trim_and_count_words(&buffer[m]);
-          if (ncount == 0)
-            error->one(FLERR,"Too few values in body lines in data file");
+          if (ncount == 0) error->one(FLERR, "Too few values in body lines in data file");
           nword += ncount;
           m += strlen(&buffer[m]);
           onebody++;
         }
-        if (nword > ndouble)
-          error->one(FLERR,"Too many values in body lines in data file");
+        if (nword > ndouble) error->one(FLERR, "Too many values in body lines in data file");
 
-        if (onebody+1 > MAXBODY)
-          error->one(FLERR,"Too many lines in one body in data file - boost MAXBODY");
+        if (onebody + 1 > MAXBODY)
+          error->one(FLERR, "Too many lines in one body in data file - boost MAXBODY");
 
         nchunk++;
-        nline += onebody+1;
+        nline += onebody + 1;
       }
 
-      if (buffer[m-1] != '\n') strcpy(&buffer[m++],"\n");
+      if (buffer[m - 1] != '\n') strcpy(&buffer[m++], "\n");
       m++;
     }
 
-    MPI_Bcast(&nchunk,1,MPI_INT,0,world);
-    MPI_Bcast(&m,1,MPI_INT,0,world);
-    MPI_Bcast(buffer,m,MPI_CHAR,0,world);
+    MPI_Bcast(&nchunk, 1, MPI_INT, 0, world);
+    MPI_Bcast(&m, 1, MPI_INT, 0, world);
+    MPI_Bcast(buffer, m, MPI_CHAR, 0, world);
 
-    if (firstpass) atom->data_bodies(nchunk,buffer,ptr,id_offset);
+    if (firstpass) atom->data_bodies(nchunk, buffer, ptr, id_offset);
     nread += nchunk;
   }
 
@@ -1733,25 +1906,27 @@ void ReadData::bodies(int firstpass, AtomVec *ptr)
     atom->map_style = Atom::MAP_NONE;
   }
 
-  if (me == 0 && firstpass)
-    utils::logmesg(lmp,"  {} bodies\n",nblocks);
+  if (me == 0 && firstpass) utils::logmesg(lmp, "  {} bodies\n", nblocks);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void ReadData::mass()
 {
+  settypeflag = 1;
   char *next;
-  auto buf = new char[ntypes*MAXLINE];
+  auto buf = new char[ntypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ntypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ntypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    atom->set_mass(FLERR,buf,toffset);
+    atom->set_mass(FLERR, buf, toffset, tlabelflag, lmap->lmap2lmap.atom);
     buf = next + 1;
   }
   delete[] original;
@@ -1762,19 +1937,21 @@ void ReadData::mass()
 void ReadData::paircoeffs()
 {
   char *next;
-  auto buf = new char[ntypes*MAXLINE];
+  auto buf = new char[ntypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ntypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR, "Label map is incomplete: all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ntypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    parse_coeffs(buf,nullptr,1,2,toffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in PairCoeffs section");
-    force->pair->coeff(ncoeffarg,coeffarg);
+    parse_coeffs(buf, nullptr, 1, 2, toffset, tlabelflag, lmap->lmap2lmap.atom);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in PairCoeffs section");
+    force->pair->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1784,24 +1961,28 @@ void ReadData::paircoeffs()
 
 void ReadData::pairIJcoeffs()
 {
-  int i,j;
+  int i, j;
   char *next;
 
-  int nsq = ntypes * (ntypes+1) / 2;
+  int nsq = ntypes * (ntypes + 1) / 2;
   auto buf = new char[nsq * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nsq,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nsq, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (tlabelflag && !lmap->is_complete(Atom::ATOM))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (i = 0; i < ntypes; i++)
     for (j = i; j < ntypes; j++) {
-      next = strchr(buf,'\n');
+      next = strchr(buf, '\n');
       *next = '\0';
-      parse_coeffs(buf,nullptr,0,2,toffset);
-      if (ncoeffarg == 0)
-        error->all(FLERR,"Unexpected empty line in PairCoeffs section");
-      force->pair->coeff(ncoeffarg,coeffarg);
+      parse_coeffs(buf, nullptr, 0, 2, toffset, tlabelflag, lmap->lmap2lmap.atom);
+      if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in PairCoeffs section");
+      force->pair->coeff(ncoeffarg, coeffarg);
       buf = next + 1;
     }
   delete[] original;
@@ -1814,19 +1995,23 @@ void ReadData::bondcoeffs()
   if (!nbondtypes) return;
 
   char *next;
-  auto buf = new char[nbondtypes*MAXLINE];
+  auto buf = new char[nbondtypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nbondtypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nbondtypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (blabelflag && !lmap->is_complete(Atom::BOND))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nbondtypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    parse_coeffs(buf,nullptr,0,1,boffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in BondCoeffs section");
-    force->bond->coeff(ncoeffarg,coeffarg);
+    parse_coeffs(buf, nullptr, 0, 1, boffset, blabelflag, lmap->lmap2lmap.bond);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in BondCoeffs section");
+    force->bond->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1839,21 +2024,30 @@ void ReadData::anglecoeffs(int which)
   if (!nangletypes) return;
 
   char *next;
-  auto buf = new char[nangletypes*MAXLINE];
+  auto buf = new char[nangletypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nangletypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nangletypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (alabelflag && !lmap->is_complete(Atom::ANGLE))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nangletypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    if (which == 0) parse_coeffs(buf,nullptr,0,1,aoffset);
-    else if (which == 1) parse_coeffs(buf,"bb",0,1,aoffset);
-    else if (which == 2) parse_coeffs(buf,"ba",0,1,aoffset);
-    else if (which == 3) parse_coeffs(buf,"ub",0,1,aoffset);
-    if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section");
-    force->angle->coeff(ncoeffarg,coeffarg);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 1)
+      parse_coeffs(buf, "bb", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 2)
+      parse_coeffs(buf, "ba", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    else if (which == 3)
+      parse_coeffs(buf, "ub", 0, 1, aoffset, alabelflag, lmap->lmap2lmap.angle);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in AngleCoeffs section");
+    force->angle->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1866,24 +2060,34 @@ void ReadData::dihedralcoeffs(int which)
   if (!ndihedraltypes) return;
 
   char *next;
-  auto buf = new char[ndihedraltypes*MAXLINE];
+  auto buf = new char[ndihedraltypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,ndihedraltypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, ndihedraltypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (dlabelflag && !lmap->is_complete(Atom::DIHEDRAL))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < ndihedraltypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    if (which == 0) parse_coeffs(buf,nullptr,0,1,doffset);
-    else if (which == 1) parse_coeffs(buf,"mbt",0,1,doffset);
-    else if (which == 2) parse_coeffs(buf,"ebt",0,1,doffset);
-    else if (which == 3) parse_coeffs(buf,"at",0,1,doffset);
-    else if (which == 4) parse_coeffs(buf,"aat",0,1,doffset);
-    else if (which == 5) parse_coeffs(buf,"bb13",0,1,doffset);
-    if (ncoeffarg == 0)
-      error->all(FLERR,"Unexpected empty line in DihedralCoeffs section");
-    force->dihedral->coeff(ncoeffarg,coeffarg);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 1)
+      parse_coeffs(buf, "mbt", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 2)
+      parse_coeffs(buf, "ebt", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 3)
+      parse_coeffs(buf, "at", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 4)
+      parse_coeffs(buf, "aat", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    else if (which == 5)
+      parse_coeffs(buf, "bb13", 0, 1, doffset, dlabelflag, lmap->lmap2lmap.dihedral);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in DihedralCoeffs section");
+    force->dihedral->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
@@ -1896,24 +2100,121 @@ void ReadData::impropercoeffs(int which)
   if (!nimpropertypes) return;
 
   char *next;
-  auto buf = new char[nimpropertypes*MAXLINE];
+  auto buf = new char[nimpropertypes * MAXLINE];
 
-  int eof = utils::read_lines_from_file(fp,nimpropertypes,MAXLINE,buf,me,world);
-  if (eof) error->all(FLERR,"Unexpected end of data file");
+  int eof = utils::read_lines_from_file(fp, nimpropertypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  if (ilabelflag && !lmap->is_complete(Atom::IMPROPER))
+    error->all(FLERR,
+               "Label map is incomplete: "
+               "all types must be assigned a unique type label");
 
   char *original = buf;
   for (int i = 0; i < nimpropertypes; i++) {
-    next = strchr(buf,'\n');
+    next = strchr(buf, '\n');
     *next = '\0';
-    if (which == 0) parse_coeffs(buf,nullptr,0,1,ioffset);
-    else if (which == 1) parse_coeffs(buf,"aa",0,1,ioffset);
-    if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in ImproperCoeffs section");
-    force->improper->coeff(ncoeffarg,coeffarg);
+    if (which == 0)
+      parse_coeffs(buf, nullptr, 0, 1, ioffset, ilabelflag, lmap->lmap2lmap.improper);
+    else if (which == 1)
+      parse_coeffs(buf, "aa", 0, 1, ioffset, ilabelflag, lmap->lmap2lmap.improper);
+    if (ncoeffarg == 0) error->all(FLERR, "Unexpected empty line in ImproperCoeffs section");
+    force->improper->coeff(ncoeffarg, coeffarg);
     buf = next + 1;
   }
   delete[] original;
 }
 
+/* ---------------------------------------------------------------------- */
+
+void ReadData::typelabels(int mode)
+{
+  if (settypeflag) error->all(FLERR, "Must read Type Labels before any section involving types");
+
+  int lntypes = 0;
+  std::vector<std::string> *labels;
+  std::unordered_map<std::string, int> *labels_map;
+  if (me == 0)
+    utils::logmesg(lmp, "  reading {} labelmap ...\n", utils::lowercase(labeltypes[mode]));
+
+  switch (mode) {
+    case Atom::ATOM:
+      lntypes = lmap->natomtypes;
+      labels = &lmap->typelabel;
+      labels_map = &lmap->typelabel_map;
+      break;
+    case Atom::BOND:
+      lntypes = lmap->nbondtypes;
+      labels = &lmap->btypelabel;
+      labels_map = &lmap->btypelabel_map;
+      break;
+    case Atom::ANGLE:
+      lntypes = lmap->nangletypes;
+      labels = &lmap->atypelabel;
+      labels_map = &lmap->atypelabel_map;
+      break;
+    case Atom::DIHEDRAL:
+      lntypes = lmap->ndihedraltypes;
+      labels = &lmap->dtypelabel;
+      labels_map = &lmap->dtypelabel_map;
+      break;
+    case Atom::IMPROPER:
+      lntypes = lmap->nimpropertypes;
+      labels = &lmap->itypelabel;
+      labels_map = &lmap->itypelabel_map;
+      break;
+  }
+
+  if (lntypes == 0) return;
+
+  if (!atom->labelmapflag) atom->add_label_map();
+
+  char *buf = new char[lntypes * MAXLINE];
+  int eof = utils::read_lines_from_file(fp, lntypes, MAXLINE, buf, me, world);
+  if (eof) error->all(FLERR, "Unexpected end of data file");
+
+  char *original = buf;
+  char *next;
+  for (int i = 0; i < lntypes; i++) {
+    next = strchr(buf, '\n');
+    *next = '\0';
+    auto values = Tokenizer(buf).as_vector();
+    int nwords = values.size();
+    for (std::size_t ii = 0; ii < values.size(); ++ii) {
+      if (utils::strmatch(values[ii], "^#")) {
+        nwords = ii;
+        break;
+      }
+    }
+    if (nwords != 2)
+      error->all(FLERR, "Invalid format in section: {} Type Labels: {}", labeltypes[mode], buf);
+    values[1] = utils::utf8_subst(values[1]);
+    if (utils::is_type(values[1]) != 1) error->all(FLERR, "Invalid type label {}", values[1]);
+    int itype = utils::inumeric(FLERR, values[0], false, lmp);
+    if ((itype < 1) || (itype > lntypes))
+      error->all(FLERR, "Invalid type {} in section: {} Type Labels: {}", labeltypes[mode], buf);
+
+    (*labels)[itype - 1] = values[1];
+    (*labels_map)[values[1]] = itype;
+    buf = next + 1;
+  }
+  delete[] original;
+
+  for (int i = 0; i < lntypes; ++i) {
+    if ((*labels)[i].empty())
+      error->all(FLERR, "{} Type Labels map is incomplete", labeltypes[mode]);
+  }
+  if ((int) (*labels_map).size() != lntypes)
+    error->all(FLERR, "{} Type Labels map is incomplete", labeltypes[mode]);
+
+  // merge this read_data label map to atom class
+  // determine mapping to let labels override numeric types
+  // valid operations for first or subsequent data files
+
+  atom->lmap->merge_lmap(lmap, mode);
+  lmap->create_lmap2lmap(atom->lmap, mode);
+}
+
 /* ----------------------------------------------------------------------
    read fix section, pass lines to fix to process
    n = index of fix
@@ -1921,16 +2222,16 @@ void ReadData::impropercoeffs(int which)
 
 void ReadData::fix(Fix *ifix, char *keyword)
 {
-  int nchunk,eof;
+  int nchunk, eof;
 
   bigint nline = ifix->read_data_skip_lines(keyword);
 
   bigint nread = 0;
   while (nread < nline) {
-    nchunk = MIN(nline-nread,CHUNK);
-    eof = utils::read_lines_from_file(fp,nchunk,MAXLINE,buffer,me,world);
-    if (eof) error->all(FLERR,"Unexpected end of data file while reading section {}",keyword);
-    ifix->read_data_section(keyword,nchunk,buffer,id_offset);
+    nchunk = MIN(nline - nread, CHUNK);
+    eof = utils::read_lines_from_file(fp, nchunk, MAXLINE, buffer, me, world);
+    if (eof) error->all(FLERR, "Unexpected end of data file while reading section {}", keyword);
+    ifix->read_data_section(keyword, nchunk, buffer, id_offset);
     nread += nchunk;
   }
 }
@@ -1943,10 +2244,10 @@ void ReadData::fix(Fix *ifix, char *keyword)
 int ReadData::reallocate(int **pcount, int cmax, int amax)
 {
   int *count = *pcount;
-  memory->grow(count,amax+1,"read_data:count");
+  memory->grow(count, amax + 1, "read_data:count");
   for (int i = cmax; i <= amax; i++) count[i] = 0;
   *pcount = count;
-  return amax+1;
+  return amax + 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -1959,11 +2260,11 @@ void ReadData::open(const std::string &file)
   if (platform::has_compress_extension(file)) {
     compressed = 1;
     fp = platform::compressed_read(file);
-    if (!fp) error->one(FLERR,"Cannot open compressed file {}", file);
+    if (!fp) error->one(FLERR, "Cannot open compressed file {}", file);
   } else {
     compressed = 0;
-    fp = fopen(file.c_str(),"r");
-    if (!fp) error->one(FLERR,"Cannot open file {}: {}", file, utils::getsyserror());
+    fp = fopen(file.c_str(), "r");
+    if (!fp) error->one(FLERR, "Cannot open file {}: {}", file, utils::getsyserror());
   }
 }
 
@@ -1987,15 +2288,16 @@ void ReadData::parse_keyword(int first)
 
   if (me == 0) {
     if (!first) {
-      if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) eof = 1;
+      if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr) eof = 1;
     }
     while (eof == 0 && done == 0) {
-      int blank = strspn(line," \t\n\r");
-      if ((blank == (int)strlen(line)) || (line[blank] == '#')) {
-        if (utils::fgets_trunc(line,MAXLINE,fp) == nullptr) eof = 1;
-      } else done = 1;
+      int blank = strspn(line, " \t\n\r");
+      if ((blank == (int) strlen(line)) || (line[blank] == '#')) {
+        if (utils::fgets_trunc(line, MAXLINE, fp) == nullptr) eof = 1;
+      } else
+        done = 1;
     }
-    if (utils::fgets_trunc(buffer,MAXLINE,fp) == nullptr) {
+    if (utils::fgets_trunc(buffer, MAXLINE, fp) == nullptr) {
       eof = 1;
       buffer[0] = '\0';
     }
@@ -2003,7 +2305,7 @@ void ReadData::parse_keyword(int first)
 
   // if eof, set keyword empty and return
 
-  MPI_Bcast(&eof,1,MPI_INT,0,world);
+  MPI_Bcast(&eof, 1, MPI_INT, 0, world);
   if (eof) {
     keyword[0] = '\0';
     return;
@@ -2013,30 +2315,30 @@ void ReadData::parse_keyword(int first)
 
   int n;
   if (me == 0) n = strlen(line) + 1;
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
+  MPI_Bcast(&n, 1, MPI_INT, 0, world);
+  MPI_Bcast(line, n, MPI_CHAR, 0, world);
 
   // store optional "style" following comment char '#' after keyword
 
   char *ptr;
-  if ((ptr = strchr(line,'#'))) {
+  if ((ptr = strchr(line, '#'))) {
     *ptr++ = '\0';
     while (*ptr == ' ' || *ptr == '\t') ptr++;
     int stop = strlen(ptr) - 1;
-    while (ptr[stop] == ' ' || ptr[stop] == '\t'
-           || ptr[stop] == '\n' || ptr[stop] == '\r') stop--;
-    ptr[stop+1] = '\0';
-    strcpy(style,ptr);
-  } else style[0] = '\0';
+    while (ptr[stop] == ' ' || ptr[stop] == '\t' || ptr[stop] == '\n' || ptr[stop] == '\r') stop--;
+    ptr[stop + 1] = '\0';
+    strcpy(style, ptr);
+  } else
+    style[0] = '\0';
 
   // copy non-whitespace portion of line into keyword
 
-  int start = strspn(line," \t\n\r");
+  int start = strspn(line, " \t\n\r");
   int stop = strlen(line) - 1;
-  while (line[stop] == ' ' || line[stop] == '\t'
-         || line[stop] == '\n' || line[stop] == '\r') stop--;
-  line[stop+1] = '\0';
-  strcpy(keyword,&line[start]);
+  while (line[stop] == ' ' || line[stop] == '\t' || line[stop] == '\n' || line[stop] == '\r')
+    stop--;
+  line[stop + 1] = '\0';
+  strcpy(keyword, &line[start]);
 }
 
 /* ----------------------------------------------------------------------
@@ -2049,8 +2351,8 @@ void ReadData::skip_lines(bigint n)
   if (me) return;
   if (n <= 0) return;
   char *eof = nullptr;
-  for (bigint i = 0; i < n; i++) eof = utils::fgets_trunc(line,MAXLINE,fp);
-  if (eof == nullptr) error->one(FLERR,"Unexpected end of data file");
+  for (bigint i = 0; i < n; i++) eof = utils::fgets_trunc(line, MAXLINE, fp);
+  if (eof == nullptr) error->one(FLERR, "Unexpected end of data file");
 }
 
 /* ----------------------------------------------------------------------
@@ -2062,32 +2364,34 @@ void ReadData::skip_lines(bigint n)
      else add addstr before 2nd word
    if dupflag, duplicate 1st word, so pair_coeff "2" becomes "2 2"
    if noffset, add offset to first noffset args, which are atom/bond/etc types
+   if labelflag, use ilabel to find the correct remapping of numeric type
 ------------------------------------------------------------------------- */
 
-void ReadData::parse_coeffs(char *line, const char *addstr,
-                            int dupflag, int noffset, int offset)
+void ReadData::parse_coeffs(char *line, const char *addstr, int dupflag, int noffset, int offset,
+                            int labelmode, int *ilabel)
 {
+  settypeflag = 1;
   char *ptr;
-  if ((ptr = strchr(line,'#'))) *ptr = '\0';
+  if ((ptr = strchr(line, '#'))) *ptr = '\0';
 
   ncoeffarg = 0;
   char *word = line;
-  char *end = line + strlen(line)+1;
+  char *end = line + strlen(line) + 1;
 
   while (word < end) {
-    word += strspn(word," \t\r\n\f");
-    word[strcspn(word," \t\r\n\f")] = '\0';
+    word += strspn(word, " \t\r\n\f");
+    word[strcspn(word, " \t\r\n\f")] = '\0';
     if (strlen(word) == 0) break;
     if (ncoeffarg == maxcoeffarg) {
       maxcoeffarg += DELTA;
-      coeffarg = (char **)
-        memory->srealloc(coeffarg,maxcoeffarg*sizeof(char *),"read_data:coeffarg");
+      coeffarg =
+          (char **) memory->srealloc(coeffarg, maxcoeffarg * sizeof(char *), "read_data:coeffarg");
     }
     if (addstr && ncoeffarg == 1 && !islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr;
     coeffarg[ncoeffarg++] = word;
     if (addstr && ncoeffarg == 2 && islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr;
     if (dupflag && ncoeffarg == 1) coeffarg[ncoeffarg++] = word;
-    word += strlen(word)+1;
+    word += strlen(word) + 1;
   }
 
   // to avoid segfaults on empty lines
@@ -2095,12 +2399,14 @@ void ReadData::parse_coeffs(char *line, const char *addstr,
   if (ncoeffarg == 0) return;
 
   if (noffset) {
-    int value = utils::inumeric(FLERR,coeffarg[0],false,lmp);
-    sprintf(argoffset1,"%d",value+offset);
+    int value = utils::inumeric(FLERR, coeffarg[0], false, lmp);
+    if (labelmode) value = ilabel[value - 1];
+    sprintf(argoffset1, "%d", value + offset);
     coeffarg[0] = argoffset1;
     if (noffset == 2) {
-      value = utils::inumeric(FLERR,coeffarg[1],false,lmp);
-      sprintf(argoffset2,"%d",value+offset);
+      value = utils::inumeric(FLERR, coeffarg[1], false, lmp);
+      if (labelmode) value = ilabel[value - 1];
+      sprintf(argoffset2, "%d", value + offset);
       coeffarg[1] = argoffset2;
     }
   }
@@ -2114,7 +2420,7 @@ void ReadData::parse_coeffs(char *line, const char *addstr,
 
 int ReadData::style_match(const char *one, const char *two)
 {
-  int i,delta,len,len1,len2;
+  int i, delta, len, len1, len2;
 
   if ((one == nullptr) || (two == nullptr)) return 1;
 
@@ -2124,11 +2430,11 @@ int ReadData::style_match(const char *one, const char *two)
   for (i = 0; suffixes[i] != nullptr; i++) {
     len = strlen(suffixes[i]);
     if ((delta = len1 - len) > 0)
-      if (strcmp(one+delta,suffixes[i]) == 0) len1 = delta;
+      if (strcmp(one + delta, suffixes[i]) == 0) len1 = delta;
     if ((delta = len2 - len) > 0)
-      if (strcmp(two+delta,suffixes[i]) == 0) len2 = delta;
+      if (strcmp(two + delta, suffixes[i]) == 0) len2 = delta;
   }
 
-  if ((len1 == 0) || (len1 == len2) || (strncmp(one,two,len1) == 0)) return 1;
+  if ((len1 == 0) || (len1 == len2) || (strncmp(one, two, len1) == 0)) return 1;
   return 0;
 }
diff --git a/src/read_data.h b/src/read_data.h
index 5002894019..aef35f99a1 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -44,8 +44,7 @@ class ReadData : public Command {
   int nlocal_previous;
   bigint natoms;
   bigint nbonds, nangles, ndihedrals, nimpropers;
-  int ntypes;
-  int nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
+  int ntypes, nbondtypes, nangletypes, ndihedraltypes, nimpropertypes;
 
   bigint nellipsoids;
   class AtomVecEllipsoid *avec_ellipsoid;
@@ -56,6 +55,10 @@ class ReadData : public Command {
   bigint nbodies;
   class AtomVecBody *avec_body;
 
+  // type labels
+
+  class LabelMap *lmap;
+
   // box info
 
   double boxlo[3], boxhi[3];
@@ -64,7 +67,8 @@ class ReadData : public Command {
 
   // optional args
 
-  int addflag, offsetflag, shiftflag, coeffflag;
+  int addflag, offsetflag, shiftflag, coeffflag, settypeflag;
+  int tlabelflag, blabelflag, alabelflag, dlabelflag, ilabelflag;
   tagint addvalue;
   int toffset, boffset, aoffset, doffset, ioffset;
   double shift[3];
@@ -85,7 +89,7 @@ class ReadData : public Command {
   void header(int);
   void parse_keyword(int);
   void skip_lines(bigint);
-  void parse_coeffs(char *, const char *, int, int, int);
+  void parse_coeffs(char *, const char *, int, int, int, int, int *);
   int style_match(const char *, const char *);
 
   void atoms();
@@ -107,6 +111,7 @@ class ReadData : public Command {
   void anglecoeffs(int);
   void dihedralcoeffs(int);
   void impropercoeffs(int);
+  void typelabels(int);
 
   void fix(Fix *, char *);
 };
diff --git a/src/read_restart.cpp b/src/read_restart.cpp
index a7fb5a828d..98f594ac5c 100644
--- a/src/read_restart.cpp
+++ b/src/read_restart.cpp
@@ -27,6 +27,7 @@
 #include "group.h"
 #include "improper.h"
 #include "irregular.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "mpiio.h"
@@ -450,7 +451,7 @@ void ReadRestart::command(int narg, char **arg)
     if (nextra) {
       memory->destroy(atom->extra);
       memory->create(atom->extra,atom->nmax,nextra,"atom:extra");
-      auto fix = dynamic_cast<FixReadRestart *>( modify->get_fix_by_id("_read_restart"));
+      auto fix = dynamic_cast<FixReadRestart *>(modify->get_fix_by_id("_read_restart"));
       int *count = fix->count;
       double **extra = fix->extra;
       double **atom_extra = atom->extra;
@@ -559,6 +560,10 @@ std::string ReadRestart::file_search(const std::string &inpfile)
   bigint maxnum = -1;
   loc = pattern.find('*');
   if (loc != std::string::npos) {
+    // the regex matcher in utils::strmatch() only checks the first 256 characters.
+    if (loc > 256)
+      error->one(FLERR, "Filename part before '*' is too long to find restart with largest step");
+
     // convert pattern to equivalent regexp
     pattern.replace(loc,1,"\\d+");
 
@@ -889,6 +894,11 @@ void ReadRestart::type_arrays()
       atom->set_mass(mass);
       delete[] mass;
 
+    } else if (flag == LABELMAP) {
+      read_int();
+      atom->add_label_map();
+      atom->lmap->read_restart(fp);
+
     } else error->all(FLERR,
                       "Invalid flag in type arrays section of restart file");
 
diff --git a/src/region.cpp b/src/region.cpp
index d63fe25017..1f328df155 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -322,7 +322,7 @@ void Region::options(int narg, char **arg)
       else if (strcmp(arg[iarg + 1], "lattice") == 0)
         scaleflag = 1;
       else
-        error->all(FLERR, "Illegal region units: {}", arg[iarg+1]);
+        error->all(FLERR, "Illegal region units: {}", arg[iarg + 1]);
       iarg += 2;
     } else if (strcmp(arg[iarg], "side") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "region side", error);
@@ -331,24 +331,24 @@ void Region::options(int narg, char **arg)
       else if (strcmp(arg[iarg + 1], "out") == 0)
         interior = 0;
       else
-        error->all(FLERR, "Illegal region side: {}", arg[iarg+1]);
+        error->all(FLERR, "Illegal region side: {}", arg[iarg + 1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg], "move") == 0) {
       if (iarg + 4 > narg) utils::missing_cmd_args(FLERR, "region move", error);
       if (strcmp(arg[iarg + 1], "NULL") != 0) {
         if (strstr(arg[iarg + 1], "v_") != arg[iarg + 1])
-          error->all(FLERR, "Illegal region move x displacement variable: {}", arg[iarg+1]);
+          error->all(FLERR, "Illegal region move x displacement variable: {}", arg[iarg + 1]);
         xstr = utils::strdup(&arg[iarg + 1][2]);
       }
       if (strcmp(arg[iarg + 2], "NULL") != 0) {
         if (strstr(arg[iarg + 2], "v_") != arg[iarg + 2])
-          error->all(FLERR, "Illegal region move y displacement variable: {}", arg[iarg+2]);
+          error->all(FLERR, "Illegal region move y displacement variable: {}", arg[iarg + 2]);
         ystr = utils::strdup(&arg[iarg + 2][2]);
       }
       if (strcmp(arg[iarg + 3], "NULL") != 0) {
         if (strstr(arg[iarg + 3], "v_") != arg[iarg + 3])
-          error->all(FLERR, "Illegal region move z displacement variable: {}", arg[iarg+3]);
+          error->all(FLERR, "Illegal region move z displacement variable: {}", arg[iarg + 3]);
         zstr = utils::strdup(&arg[iarg + 3][2]);
       }
       moveflag = 1;
@@ -375,7 +375,8 @@ void Region::options(int narg, char **arg)
       open_faces[iface - 1] = 1;
       openflag = 1;
       iarg += 2;
-    } else error->all(FLERR, "Illegal region command argument: {}", arg[iarg]);
+    } else
+      error->all(FLERR, "Illegal region command argument: {}", arg[iarg]);
   }
 
   // error check
diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp
index 9dd624e7be..50c5f9fc68 100644
--- a/src/region_intersect.cpp
+++ b/src/region_intersect.cpp
@@ -27,7 +27,7 @@ RegIntersect::RegIntersect(LAMMPS *lmp, int narg, char **arg) :
 {
   nregion = 0;
 
-  if (narg < 5) utils::missing_cmd_args(FLERR, "region intersect", error);;
+  if (narg < 5) utils::missing_cmd_args(FLERR, "region intersect", error);
   int n = utils::inumeric(FLERR, arg[2], false, lmp);
   if (n < 2) error->all(FLERR, "Illegal region intersect n: {}", n);
   options(narg - (n + 3), &arg[n + 3]);
diff --git a/src/region_union.cpp b/src/region_union.cpp
index ebd1197d86..c14a9ef714 100644
--- a/src/region_union.cpp
+++ b/src/region_union.cpp
@@ -28,7 +28,7 @@ RegUnion::RegUnion(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg),
 {
   nregion = 0;
 
-  if (narg < 5) utils::missing_cmd_args(FLERR, "region union", error);;
+  if (narg < 5) utils::missing_cmd_args(FLERR, "region union", error);
   int n = utils::inumeric(FLERR, arg[2], false, lmp);
   if (n < 2) error->all(FLERR, "Illegal region union n: {}", n);
   options(narg - (n + 3), &arg[n + 3]);
diff --git a/src/set.cpp b/src/set.cpp
index 80c524f8a4..0131b1e16c 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -818,10 +818,10 @@ void Set::set(int keyword)
 
   // loop over selected atoms
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   int nlocal = atom->nlocal;
   for (int i = 0; i < nlocal; i++) {
@@ -1153,10 +1153,10 @@ void Set::setrandom(int keyword)
 {
   int i;
 
-  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>( atom->style_match("ellipsoid"));
-  auto avec_line = dynamic_cast<AtomVecLine *>( atom->style_match("line"));
-  auto avec_tri = dynamic_cast<AtomVecTri *>( atom->style_match("tri"));
-  auto avec_body = dynamic_cast<AtomVecBody *>( atom->style_match("body"));
+  auto avec_ellipsoid = dynamic_cast<AtomVecEllipsoid *>(atom->style_match("ellipsoid"));
+  auto avec_line = dynamic_cast<AtomVecLine *>(atom->style_match("line"));
+  auto avec_tri = dynamic_cast<AtomVecTri *>(atom->style_match("tri"));
+  auto avec_body = dynamic_cast<AtomVecBody *>(atom->style_match("body"));
 
   double **x = atom->x;
   int seed = ivalue;
diff --git a/src/special.cpp b/src/special.cpp
index a7153b99d9..76091d10af 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -857,10 +857,10 @@ void Special::combine()
     utils::logmesg(lmp,"{:>6} = max # of special neighbors\n",atom->maxspecial);
 
   if (lmp->kokkos) {
-    auto  atomKK = dynamic_cast<AtomKokkos*>( atom);
+    auto  atomKK = dynamic_cast<AtomKokkos*>(atom);
     atomKK->modified(Host,SPECIAL_MASK);
     atomKK->sync(Device,SPECIAL_MASK);
-    auto  memoryKK = dynamic_cast<MemoryKokkos*>( memory);
+    auto  memoryKK = dynamic_cast<MemoryKokkos*>(memory);
     memoryKK->grow_kokkos(atomKK->k_special,atom->special,
                         atom->nmax,atom->maxspecial,"atom:special");
     atomKK->modified(Device,SPECIAL_MASK);
diff --git a/src/special.h b/src/special.h
index f344eac3ca..49be187ec4 100644
--- a/src/special.h
+++ b/src/special.h
@@ -28,7 +28,7 @@ class Special : protected Pointers {
   int me, nprocs;
   int maxall;
   int onefive_flag;
-  tagint **onetwo,**onethree,**onefour,**onefive;
+  tagint **onetwo, **onethree, **onefour, **onefive;
 
   // data used by rendezvous callback methods
 
diff --git a/src/thermo.cpp b/src/thermo.cpp
index c4a914e3a3..518deab618 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -629,7 +629,7 @@ void Thermo::modify_params(int narg, char **arg)
     } else if (strcmp(arg[iarg], "colname") == 0) {
       if (iarg + 2 > narg) utils::missing_cmd_args(FLERR, "thermo_modify colname", error);
       if (strcmp(arg[iarg + 1], "default") == 0) {
-        for (auto item : keyword_user) item.clear();
+        for (auto &item : keyword_user) item.clear();
         iarg += 2;
       } else {
         if (iarg + 3 > narg) utils::missing_cmd_args(FLERR, "thermo_modify colname", error);
@@ -658,7 +658,7 @@ void Thermo::modify_params(int narg, char **arg)
         format_int_user.clear();
         format_bigint_user.clear();
         format_float_user.clear();
-        for (auto item : format_column_user) item.clear();
+        for (auto &item : format_column_user) item.clear();
         iarg += 2;
         continue;
       }
@@ -747,7 +747,7 @@ void Thermo::allocate()
 
   int i = 0;
   key2col.clear();
-  for (auto item : utils::split_words(line)) { key2col[item] = i++; }
+  for (const auto &item : utils::split_words(line)) { key2col[item] = i++; }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/utils.cpp b/src/utils.cpp
index ab93290963..da0c504a09 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -20,6 +20,7 @@
 #include "fix.h"
 #include "fmt/chrono.h"
 #include "input.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "text_file_reader.h"
@@ -834,6 +835,34 @@ int utils::expand_args(const char *file, int line, int narg, char **arg, int mod
   return newarg;
 }
 
+static const char *labeltypes[] = {"Atom", "Bond", "Angle", "Dihedral", "Improper"};
+
+/* -------------------------------------------------------------------------
+   Expand type string to numeric string from labelmap.
+   Return copy of expanded type or null pointer.
+------------------------------------------------------------------------- */
+
+char *utils::expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp)
+{
+  if (!lmp) return nullptr;
+  if (!lmp->atom->labelmapflag) return nullptr;
+
+  const std::string typestr = utils::utf8_subst(utils::trim(str));
+  if (is_type(typestr) == 1) {
+    if (!lmp->atom->labelmapflag)
+      lmp->error->all(file, line, "{} type string {} cannot be used without a labelmap",
+                      labeltypes[mode], typestr);
+
+    int type = lmp->atom->lmap->find(typestr, mode);
+    if (type == -1)
+      lmp->error->all(file, line, "{} type string {} not found in labelmap", labeltypes[mode],
+                      typestr);
+
+    return utils::strdup(std::to_string(type));
+  } else
+    return nullptr;
+}
+
 /* ----------------------------------------------------------------------
    Parse grid reference into id:gridname:dataname
    return vector of 3 substrings
@@ -1188,7 +1217,7 @@ bool utils::is_integer(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isdigit(c) || c == '-' || c == '+') continue;
     return false;
   }
@@ -1203,7 +1232,7 @@ bool utils::is_double(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isdigit(c)) continue;
     if (c == '-' || c == '+' || c == '.') continue;
     if (c == 'e' || c == 'E') continue;
@@ -1220,13 +1249,43 @@ bool utils::is_id(const std::string &str)
 {
   if (str.empty()) return false;
 
-  for (auto c : str) {
+  for (const auto &c : str) {
     if (isalnum(c) || (c == '_')) continue;
     return false;
   }
   return true;
 }
 
+/* ----------------------------------------------------------------------
+   Check whether string is a valid type or type label string
+------------------------------------------------------------------------- */
+
+int utils::is_type(const std::string &str)
+{
+  if (str.empty()) return -1;
+
+  bool numeric = true;
+  int nstar = 0;
+  for (const auto &c : str) {
+    if (isdigit(c)) continue;
+    if (c == '*') {
+      ++nstar;
+      continue;
+    }
+    numeric = false;
+  }
+  if (numeric && (nstar < 2)) return 0;
+
+  // TODO: the first two checks below are not really needed with this function.
+  // If a type label has at least one character that is not a digit or '*'
+  // it can be identified by this function as type label due to the check above.
+  // Whitespace and multi-byte characters are not allowed.
+  if (isdigit(str[0]) || (str[0] == '*') || (str[0] == '#')) return -1;
+  if (str.find_first_of(" \t\r\n\f") != std::string::npos) return -1;
+  if (has_utf8(utf8_subst(str))) return -1;
+  return 1;
+}
+
 /* ----------------------------------------------------------------------
    try to find potential file as specified by name
    search current directory and the LAMMPS_POTENTIALS directory if
@@ -1605,8 +1664,8 @@ static int re_matchp(const char *text, re_t pattern, int *matchlen);
 
 /* Definitions: */
 
-#define MAX_REGEXP_OBJECTS 30 /* Max number of regex symbols in expression. */
-#define MAX_CHAR_CLASS_LEN 40 /* Max length of character-class buffer in.   */
+#define MAX_REGEXP_OBJECTS 256 /* Max number of regex symbols in expression. */
+#define MAX_CHAR_CLASS_LEN 256 /* Max length of character-class buffer in.   */
 
 enum {
   RX_UNUSED,
diff --git a/src/utils.h b/src/utils.h
index 320f17609c..8acf866df9 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -361,6 +361,24 @@ namespace utils {
   int expand_args(const char *file, int line, int narg, char **arg, int mode, char **&earg,
                   LAMMPS *lmp);
 
+  /*! Expand type label string into its equivalent numeric type
+   *
+   *  This function checks if a given string may be a type label and
+   *  then searches the labelmap type indicated by the *mode* argument
+   *  for the corresponding numeric type.  If this is found a copy of
+   *  the numeric type string is made and returned. Otherwise a null
+   *  pointer is returned.
+   *  If a string is returned, the calling code must free it with delete[].
+   *
+   * \param file  name of source file for error message
+   * \param line  line number in source file for error message
+   * \param str   type string to be expanded
+   * \param mode  select labelmap using constants from Atom class
+   * \param lmp   pointer to top-level LAMMPS class instance
+   * \return      pointer to expanded string or null pointer */
+
+  char *expand_type(const char *file, int line, const std::string &str, int mode, LAMMPS *lmp);
+
   /*! Parse grid reference into 3 sub-strings
    *
    * Format of grid ID reference = id:gname:dname
@@ -557,6 +575,19 @@ namespace utils {
 
   bool is_id(const std::string &str);
 
+  /*! Check if string is a valid type label, or numeric type, or numeric type range.
+   * Numeric type or type range may only contain digits or the '*' character.
+   * Type label strings may not contain a digit, or a '*', or a '#' character as the
+   * first character to distinguish them from comments and numeric types or type ranges.
+   * They also may not contain any whitespace. If the string is a valid numeric type
+   * or type range the function returns 0, if it is a valid type label the function
+   * returns 1, otherwise it returns -1.
+   *
+   * \param str string that should be checked
+   * \return 0, 1, or -1, depending on whether the string is valid numeric type, valid type label or neither, respectively */
+
+  int is_type(const std::string &str);
+
   /*! Determine full path of potential file. If file is not found in current directory,
    *  search directories listed in LAMMPS_POTENTIALS environment variable
    *
diff --git a/src/variable.cpp b/src/variable.cpp
index da90e8a66f..83280bcc67 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -24,6 +24,7 @@
 #include "group.h"
 #include "info.h"
 #include "input.h"
+#include "label_map.h"
 #include "library.h"
 #include "lmppython.h"
 #include "math_const.h"
@@ -1961,7 +1962,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
         } else print_var_error(FLERR,"Mismatched variable in variable formula",ivar);
 
       // ----------------
-      // math/group/special function or atom value/vector or
+      // math/group/special/labelmap function or atom value/vector or
       // constant or thermo keyword
       // ----------------
 
@@ -3946,12 +3947,14 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       strcmp(word,"trap") != 0 && strcmp(word,"slope") != 0 && strcmp(word,"gmask") != 0 && strcmp(word,"rmask") != 0 &&
       strcmp(word,"grmask") != 0 && strcmp(word,"next") != 0 && strcmp(word,"is_active") != 0 &&
       strcmp(word,"is_defined") != 0 && strcmp(word,"is_available") != 0 && strcmp(word,"is_file") != 0 &&
-      strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0)
+      strcmp(word,"is_os") != 0 && strcmp(word,"extract_setting") != 0 && strcmp(word,"label2type") != 0)
     return 0;
 
   // parse contents for comma-separated args
   // narg = number of args, args = strings between commas
 
+  std::string contents_copy(contents); // for label2type
+
   char *args[MAXFUNCARG];
   int narg = parse_args(contents,args);
 
@@ -4374,6 +4377,47 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t
       newtree->value = value;
       treestack[ntreestack++] = newtree;
     } else argstack[nargstack++] = value;
+
+  } else if (strcmp(word,"label2type") == 0) {
+    if (!atom->labelmapflag)
+      print_var_error(FLERR,"Cannot use label2type() function without a labelmap",ivar);
+
+    auto pos = contents_copy.find_first_of(',');
+    if (pos == std::string::npos)
+      print_var_error(FLERR, fmt::format("Invalid label2type({}) function in variable formula",
+                                       contents_copy), ivar);
+    std::string typestr = contents_copy.substr(pos+1);
+    std::string kind = contents_copy.substr(0, pos);
+
+    int value = -1;
+    if (kind == "atom") {
+      value = atom->lmap->find(typestr,Atom::ATOM);
+    } else if (kind == "bond") {
+      value = atom->lmap->find(typestr,Atom::BOND);
+    } else if (kind == "angle") {
+      value = atom->lmap->find(typestr,Atom::ANGLE);
+    } else if (kind == "dihedral") {
+      value = atom->lmap->find(typestr,Atom::DIHEDRAL);
+    } else if (kind == "improper") {
+      value = atom->lmap->find(typestr,Atom::IMPROPER);
+    } else {
+      print_var_error(FLERR, fmt::format("Invalid type kind {} in variable formula",kind), ivar);
+    }
+
+    if (value == -1)
+      print_var_error(FLERR, fmt::format("Invalid {} type label {} in variable formula",
+                                         kind, typestr), ivar);
+
+    // save value in tree or on argstack
+
+    if (tree) {
+      Tree *newtree = new Tree();
+      newtree->type = VALUE;
+      newtree->value = value;
+      newtree->first = newtree->second = nullptr;
+      newtree->nextra = 0;
+      treestack[ntreestack++] = newtree;
+    } else argstack[nargstack++] = value;
   }
 
   // delete stored args
diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp
index f71cab0fdd..9dfdeb5141 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -41,7 +41,7 @@ void WriteCoeff::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR, "Write_coeff command before simulation box is defined");
 
-  if (narg != 1) error->all(FLERR, "Illegal write_coeff command");
+  if (narg != 1) utils::missing_cmd_args(FLERR, "write_coeff", error);
 
   char *file = utils::strdup(fmt::format("{}.tmp", arg[0]));
 
@@ -167,6 +167,5 @@ void WriteCoeff::command(int narg, char **arg)
     fclose(two);
     platform::unlink(file);
   }
-
   delete[] file;
 }
diff --git a/src/write_data.cpp b/src/write_data.cpp
index c2c59fd046..2bc3a21627 100644
--- a/src/write_data.cpp
+++ b/src/write_data.cpp
@@ -25,6 +25,7 @@
 #include "fix.h"
 #include "force.h"
 #include "improper.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "output.h"
@@ -56,7 +57,7 @@ void WriteData::command(int narg, char **arg)
   if (domain->box_exist == 0)
     error->all(FLERR,"Write_data command before simulation box is defined");
 
-  if (narg < 1) error->all(FLERR,"Illegal write_data command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "write_data", error);
 
   // if filename contains a "*", replace with current timestep
 
@@ -71,15 +72,18 @@ void WriteData::command(int narg, char **arg)
   pairflag = II;
   coeffflag = 1;
   fixflag = 1;
+  lmapflag = 1;
+  // store current (default) setting since we may change it.
+  int types_style = atom->types_style;
   int noinit = 0;
 
   int iarg = 1;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"pair") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal write_data command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_data pair", error);
       if (strcmp(arg[iarg+1],"ii") == 0) pairflag = II;
       else if (strcmp(arg[iarg+1],"ij") == 0) pairflag = IJ;
-      else error->all(FLERR,"Illegal write_data command");
+      else error->all(FLERR,"Unknown write_data pair option: {}", arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"noinit") == 0) {
       noinit = 1;
@@ -90,7 +94,16 @@ void WriteData::command(int narg, char **arg)
     } else if (strcmp(arg[iarg],"nofix") == 0) {
       fixflag = 0;
       iarg++;
-    } else error->all(FLERR,"Illegal write_data command");
+    } else if (strcmp(arg[iarg],"nolabelmap") == 0) {
+      lmapflag = 0;
+      iarg++;
+    } else if (strcmp(arg[iarg],"types") == 0) {
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_data types", error);
+      if (strcmp(arg[iarg+1],"numeric") == 0) atom->types_style = Atom::NUMERIC;
+      else if (strcmp(arg[iarg+1],"labels") == 0) atom->types_style = Atom::LABELS;
+      else error->all(FLERR,"Unknown write_data types option: {}", arg[iarg+1]);
+      iarg += 2;
+    } else error->all(FLERR,"Unknown write_data keyword: {}", arg[iarg]);
   }
 
   // init entire system since comm->exchange is done
@@ -122,6 +135,8 @@ void WriteData::command(int narg, char **arg)
   }
 
   write(file);
+  // restore saved setting
+  atom->types_style = types_style;
 }
 
 /* ----------------------------------------------------------------------
@@ -181,9 +196,11 @@ void WriteData::write(const std::string &file)
   }
 
   // proc 0 writes header, ntype-length arrays, force fields
+  // label map must come before coeffs
 
   if (me == 0) {
     header();
+    if (lmapflag && atom->labelmapflag) atom->lmap->write_data(fp);
     type_arrays();
     if (coeffflag) force_fields();
   }
diff --git a/src/write_data.h b/src/write_data.h
index bd98a962a3..74466dae05 100644
--- a/src/write_data.h
+++ b/src/write_data.h
@@ -35,6 +35,7 @@ class WriteData : public Command {
   int pairflag;
   int coeffflag;
   int fixflag;
+  int lmapflag;
   FILE *fp;
   bigint nbonds_local, nbonds;
   bigint nangles_local, nangles;
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index 98f7981f2e..a7f143aa43 100644
--- a/src/write_dump.cpp
+++ b/src/write_dump.cpp
@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 
 void WriteDump::command(int narg, char **arg)
 {
-  if (narg < 3) error->all(FLERR, "Illegal write_dump command");
+  if (narg < 3) utils::missing_cmd_args(FLERR, "write_dump", error);
 
   // modindex = index in args of "modify" keyword
   // will be narg if "modify" is not present
@@ -46,10 +46,10 @@ void WriteDump::command(int narg, char **arg)
   // create dump command line with extra required args
 
   auto dumpargs = new char *[modindex + 2];
-  dumpargs[0] = (char *) "WRITE_DUMP";    // dump id
-  dumpargs[1] = arg[0];                   // group
-  dumpargs[2] = arg[1];                   // dump style
-  dumpargs[3] = utils::strdup(std::to_string(MAX(update->ntimestep, 1)));   // dump frequency
+  dumpargs[0] = (char *) "WRITE_DUMP";                                       // dump id
+  dumpargs[1] = arg[0];                                                      // group
+  dumpargs[2] = arg[1];                                                      // dump style
+  dumpargs[3] = utils::strdup(std::to_string(MAX(update->ntimestep, 1)));    // dump frequency
 
   for (int i = 2; i < modindex; ++i) dumpargs[i + 2] = arg[i];
 
diff --git a/src/write_restart.cpp b/src/write_restart.cpp
index bd21f65a3f..2fe2f8d373 100644
--- a/src/write_restart.cpp
+++ b/src/write_restart.cpp
@@ -26,6 +26,7 @@
 #include "force.h"
 #include "group.h"
 #include "improper.h"
+#include "label_map.h"
 #include "memory.h"
 #include "modify.h"
 #include "mpiio.h"
@@ -60,7 +61,7 @@ void WriteRestart::command(int narg, char **arg)
 {
   if (domain->box_exist == 0)
     error->all(FLERR,"Write_restart command before simulation box is defined");
-  if (narg < 1) error->all(FLERR,"Illegal write_restart command");
+  if (narg < 1) utils::missing_cmd_args(FLERR, "write_restart", error);
 
   // if filename contains a "*", replace with current timestep
 
@@ -153,11 +154,11 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
   int iarg = 0;
   while (iarg < narg) {
     if (strcmp(arg[iarg],"fileper") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_restart", error);
       if (!multiproc)
         error->all(FLERR,"Cannot use write_restart fileper without % in restart file name");
       int nper = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nper <= 0) error->all(FLERR,"Illegal write_restart command");
+      if (nper <= 0) error->all(FLERR,"Invalue write_restart fileper value {}:", nper);
 
       multiproc = nprocs/nper;
       if (nprocs % nper) multiproc++;
@@ -170,11 +171,11 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"nfile") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal write_restart command");
+      if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "write_restart nfile", error);
       if (!multiproc)
         error->all(FLERR,"Cannot use write_restart nfile without % in restart file name");
       int nfile = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nfile <= 0) error->all(FLERR,"Illegal write_restart command");
+      if (nfile <= 0) error->all(FLERR,"Invalid write_restart nfile value {}", nfile);
       nfile = MIN(nfile,nprocs);
 
       multiproc = nfile;
@@ -194,7 +195,7 @@ void WriteRestart::multiproc_options(int multiproc_caller, int mpiioflag_caller,
     } else if (strcmp(arg[iarg],"noinit") == 0) {
       noinit = 1;
       iarg++;
-    } else error->all(FLERR,"Illegal write_restart command");
+    } else error->all(FLERR,"Unknown write_restart keyword: {}", arg[iarg]);
   }
 }
 
@@ -220,7 +221,8 @@ void WriteRestart::write(const std::string &file)
   bigint nblocal = atom->nlocal;
   MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
   if (natoms != atom->natoms && output->thermo->lostflag == Thermo::ERROR)
-    error->all(FLERR,"Atom count is inconsistent, cannot write restart file");
+    error->all(FLERR,"Atom count is inconsistent: {} vs {}, cannot write restart file",
+               natoms, atom->natoms);
 
   // open single restart file or base file for multiproc case
 
@@ -230,8 +232,7 @@ void WriteRestart::write(const std::string &file)
 
     fp = fopen(base.c_str(),"wb");
     if (fp == nullptr)
-      error->one(FLERR, "Cannot open restart file {}: {}",
-                                    base, utils::getsyserror());
+      error->one(FLERR, "Cannot open restart file {}: {}", base, utils::getsyserror());
   }
 
   // proc 0 writes magic string, endian flag, numeric version
@@ -293,8 +294,7 @@ void WriteRestart::write(const std::string &file)
     if (filewriter) {
       fp = fopen(multiname.c_str(),"wb");
       if (fp == nullptr)
-        error->one(FLERR, "Cannot open restart file {}: {}",
-                                      multiname, utils::getsyserror());
+        error->one(FLERR, "Cannot open restart file {}: {}", multiname, utils::getsyserror());
       write_int(PROCSPERFILE,nclusterprocs);
     }
   }
@@ -523,6 +523,10 @@ void WriteRestart::header()
 void WriteRestart::type_arrays()
 {
   if (atom->mass) write_double_vec(MASS,atom->ntypes,&atom->mass[1]);
+  if (atom->labelmapflag) {
+    write_int(LABELMAP,atom->labelmapflag);
+    atom->lmap->write_restart(fp);
+  }
 
   // -1 flag signals end of type arrays
 
diff --git a/tools/msi2lmp/src/WriteDataFile.c b/tools/msi2lmp/src/WriteDataFile.c
index a6f1615809..63224db0f1 100644
--- a/tools/msi2lmp/src/WriteDataFile.c
+++ b/tools/msi2lmp/src/WriteDataFile.c
@@ -207,7 +207,7 @@ void WriteDataFile(char *nameroot)
         for ( j = 0; j < 6; j++)
           fprintf(DatF, " %10.4f",dihedraltypes[i].params[j]);
 
-        if (hintflag) fprintf(DatF,"# %s-%s-%s-%s\n",
+        if (hintflag) fprintf(DatF," # %s-%s-%s-%s\n",
                               atomtypes[dihedraltypes[i].types[0]].potential,
                               atomtypes[dihedraltypes[i].types[1]].potential,
                               atomtypes[dihedraltypes[i].types[2]].potential,
diff --git a/tools/singularity/almalinux9.def b/tools/singularity/almalinux9.def
new file mode 100644
index 0000000000..3078779957
--- /dev/null
+++ b/tools/singularity/almalinux9.def
@@ -0,0 +1,112 @@
+BootStrap: docker
+From: library/almalinux:9
+
+%post
+        dnf -y install 'dnf-command(config-manager)'
+        dnf config-manager --set-enabled crb
+        dnf -y install epel-release dnf-utils
+        dnf -y update
+        dnf -y install vim-enhanced git file make cmake patch which file ninja-build \
+               ccache gcc-c++ gcc-gfortran clang libomp-devel gdb valgrind libubsan libasan libtsan \
+               eigen3-devel openblas-devel libpng-devel libjpeg-devel platform-python-devel \
+               openmpi-devel mpich-devel fftw-devel gsl-devel hdf5-devel \
+               netcdf-devel netcdf-cxx-devel netcdf-mpich-devel netcdf-openmpi-devel \
+               enchant python3-virtualenv doxygen diffutils latexmk readline-devel \
+               texlive-latex-fonts texlive-pslatex texlive-collection-latexrecommended \
+               texlive-latex texlive-latexconfig doxygen-latex texlive-collection-latex \
+               texlive-latex-bin texlive-lualatex-math texlive-fncychap texlive-tabulary \
+               texlive-framed texlive-wrapfig texlive-upquote texlive-capt-of \
+               texlive-needspace texlive-titlesec texlive-anysize texlive-dvipng \
+               blas-devel lapack-devel libyaml-devel \
+               yaml-cpp-devel zstd libzstd-devel python-unversioned-command
+               # voro++-devel  openkim-models kim-api-devel 
+        dnf clean all
+
+        # we need to reset any module variables
+        # inherited from the host.
+        unset __LMOD_REF_COUNT__LMFILES_
+        unset __LMOD_REF_COUNT_PATH
+        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
+        unset __LMOD_REF_COUNT_MANPATH
+        unset __LMOD_REF_COUNT_MODULEPATH
+        unset __LMOD_REF_COUNT_LOADEDMODULES
+        unset _LMFILES_
+        unset MODULEPATH
+        unset MODULESHOME
+        unset MODULEPATH_ROOT
+        unset LOADEDMODULES
+        unset LMOD_SYSTEM_DEFAULT_MODULES
+
+        # load MPI by default
+        . /etc/profile
+        module load mpi
+
+        # manually install Plumed
+        mkdir plumed
+        cd plumed
+        version=2.8.0
+        curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
+        tar -xzf plumed.tar.gz
+        cd plumed-${version}
+        ./configure --disable-doc --prefix=/usr
+        make
+        make install
+        # fix up installation for CentOS and Fedora
+        mv -v /usr/lib64/pkgconfig/plumed* /usr/share/pkgconfig/
+        cd ../../
+        rm -rvf plumed
+
+        # create missing readline pkgconfig file
+        cat > /usr/lib64/pkgconfig/readline.pc <<EOF
+prefix=/usr
+exec_prefix=/usr
+libdir=/usr/lib64
+includedir=/usr/include
+
+Name: Readline
+Description: GNU Readline library for command line editing
+URL: http://tiswww.cwru.edu/php/chet/readline/rltop.html
+Version: 7.0
+Requires.private: ncurses
+Libs: -L\${libdir} -lreadline
+Cflags: -I\${includedir}/readline
+EOF
+        # set custom prompt indicating the container name
+        CUSTOM_PROMPT_ENV=/.singularity.d/env/99-zz_custom_prompt.sh
+        cat >$CUSTOM_PROMPT_ENV <<EOF
+#!/bin/bash
+PS1="[almalinux9:\u@\h] \W> "
+EOF
+        chmod 755 $CUSTOM_PROMPT_ENV
+
+
+%environment
+        LC_ALL=C
+        export LC_ALL
+
+        # we need to reset any module variables
+        # inherited from the host.
+        unset __LMOD_REF_COUNT__LMFILES_
+        unset __LMOD_REF_COUNT_PATH
+        unset __LMOD_REF_COUNT_LD_LIBRARY_PATH
+        unset __LMOD_REF_COUNT_MANPATH
+        unset __LMOD_REF_COUNT_MODULEPATH
+        unset __LMOD_REF_COUNT_LOADEDMODULES
+        unset _LMFILES_
+        unset MODULEPATH
+        unset MODULESHOME
+        unset MODULEPATH_ROOT
+        unset LOADEDMODULES
+        unset LMOD_SYSTEM_DEFAULT_MODULES
+
+        # load MPI by default
+        . /etc/profile
+        module load mpi
+        # tell OpenMPI to not try using Infiniband
+        OMPI_MCA_btl="^openib"
+        # do not warn about unused components as this messes up testing
+        OMPI_MCA_btl_base_warn_component_unused="0"
+        export OMPI_MCA_btl OMPI_MCA_btl_base_warn_component_unused
+
+%labels
+        Author akohlmey, rbberger
diff --git a/tools/singularity/centos7.def b/tools/singularity/centos7.def
index f418dc8bf0..9e2619e46d 100644
--- a/tools/singularity/centos7.def
+++ b/tools/singularity/centos7.def
@@ -37,7 +37,7 @@ From: centos:7
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/centos8.def b/tools/singularity/centos8.def
index aa6d998d4e..081bee238c 100644
--- a/tools/singularity/centos8.def
+++ b/tools/singularity/centos8.def
@@ -42,7 +42,7 @@ From: centos:8
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/fedora35_mingw.def b/tools/singularity/fedora35_mingw.def
index c2108a378c..fd026c78d7 100644
--- a/tools/singularity/fedora35_mingw.def
+++ b/tools/singularity/fedora35_mingw.def
@@ -49,7 +49,7 @@ From: fedora:35
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/fedora36_mingw.def b/tools/singularity/fedora36_mingw.def
index 79213e9e92..18acf35d4d 100644
--- a/tools/singularity/fedora36_mingw.def
+++ b/tools/singularity/fedora36_mingw.def
@@ -49,7 +49,7 @@ From: fedora:36
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.4
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/rocky8.def b/tools/singularity/rocky8.def
index 098fd2b868..8e74a28ddc 100644
--- a/tools/singularity/rocky8.def
+++ b/tools/singularity/rocky8.def
@@ -43,7 +43,7 @@ From: rockylinux/rockylinux:8
         # manually install Plumed
         mkdir plumed
         cd plumed
-        version=2.7.3
+        version=2.8.0
         curl -L -o plumed.tar.gz https://github.com/plumed/plumed2/releases/download/v${version}/plumed-src-${version}.tgz
         tar -xzf plumed.tar.gz
         cd plumed-${version}
diff --git a/tools/singularity/ubuntu18.04.def b/tools/singularity/ubuntu18.04.def
index 456d3add56..81fd1159dc 100644
--- a/tools/singularity/ubuntu18.04.def
+++ b/tools/singularity/ubuntu18.04.def
@@ -107,7 +107,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def
index febdf1172e..88bed62aae 100644
--- a/tools/singularity/ubuntu18.04_amd_rocm.def
+++ b/tools/singularity/ubuntu18.04_amd_rocm.def
@@ -136,7 +136,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_gpu.def b/tools/singularity/ubuntu18.04_gpu.def
index 90034285ff..f189768be7 100644
--- a/tools/singularity/ubuntu18.04_gpu.def
+++ b/tools/singularity/ubuntu18.04_gpu.def
@@ -174,7 +174,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_intel_opencl.def b/tools/singularity/ubuntu18.04_intel_opencl.def
index 1f7c136fac..2b75cf09e1 100644
--- a/tools/singularity/ubuntu18.04_intel_opencl.def
+++ b/tools/singularity/ubuntu18.04_intel_opencl.def
@@ -108,7 +108,7 @@ From: ubuntu:18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu18.04_nvidia.def b/tools/singularity/ubuntu18.04_nvidia.def
index 1688b89709..bb2535a9c2 100644
--- a/tools/singularity/ubuntu18.04_nvidia.def
+++ b/tools/singularity/ubuntu18.04_nvidia.def
@@ -107,7 +107,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu18.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04.def b/tools/singularity/ubuntu20.04.def
index 5665546eda..1d1d695b6b 100644
--- a/tools/singularity/ubuntu20.04.def
+++ b/tools/singularity/ubuntu20.04.def
@@ -102,7 +102,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def
index 6034014370..f53e899d41 100644
--- a/tools/singularity/ubuntu20.04_amd_rocm.def
+++ b/tools/singularity/ubuntu20.04_amd_rocm.def
@@ -123,7 +123,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_gpu.def b/tools/singularity/ubuntu20.04_gpu.def
index f7bab1ee9d..5932bb03b5 100644
--- a/tools/singularity/ubuntu20.04_gpu.def
+++ b/tools/singularity/ubuntu20.04_gpu.def
@@ -161,7 +161,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_intel_opencl.def b/tools/singularity/ubuntu20.04_intel_opencl.def
index c02d2cd3a4..9049e87ebc 100644
--- a/tools/singularity/ubuntu20.04_intel_opencl.def
+++ b/tools/singularity/ubuntu20.04_intel_opencl.def
@@ -101,7 +101,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_nvidia.def b/tools/singularity/ubuntu20.04_nvidia.def
index a4cdccc49a..9fb2de768b 100644
--- a/tools/singularity/ubuntu20.04_nvidia.def
+++ b/tools/singularity/ubuntu20.04_nvidia.def
@@ -103,7 +103,7 @@ From: nvidia/cuda:11.6.2-devel-ubuntu20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu20.04_oneapi.def b/tools/singularity/ubuntu20.04_oneapi.def
index a5d59efbc5..1f6d34f7d9 100644
--- a/tools/singularity/ubuntu20.04_oneapi.def
+++ b/tools/singularity/ubuntu20.04_oneapi.def
@@ -140,7 +140,7 @@ From: ubuntu:20.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/tools/singularity/ubuntu22.04.def b/tools/singularity/ubuntu22.04.def
index 62a24e81f3..f20b93c187 100644
--- a/tools/singularity/ubuntu22.04.def
+++ b/tools/singularity/ubuntu22.04.def
@@ -102,7 +102,7 @@ From: ubuntu:22.04
     # Plumed
     ###########################################################################
 
-    export PLUMED_PKG_VERSION=2.7.4
+    export PLUMED_PKG_VERSION=2.8.0
 
     mkdir plumed
     cd plumed
diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp
index 9bfea75d40..56c89a6c13 100644
--- a/unittest/c-library/test_library_properties.cpp
+++ b/unittest/c-library/test_library_properties.cpp
@@ -14,8 +14,8 @@
 #define STRINGIFY(val) XSTR(val)
 #define XSTR(val) #val
 
-using ::LAMMPS_NS::platform::path_join;
 using ::LAMMPS_NS::tagint;
+using ::LAMMPS_NS::platform::path_join;
 using ::testing::HasSubstr;
 using ::testing::StartsWith;
 using ::testing::StrEq;
diff --git a/unittest/c-library/test_library_scatter_gather.cpp b/unittest/c-library/test_library_scatter_gather.cpp
index 25e3dde787..c2b1604091 100644
--- a/unittest/c-library/test_library_scatter_gather.cpp
+++ b/unittest/c-library/test_library_scatter_gather.cpp
@@ -14,9 +14,9 @@
 #define STRINGIFY(val) XSTR(val)
 #define XSTR(val) #val
 
-using ::LAMMPS_NS::platform::path_join;
 using ::LAMMPS_NS::bigint;
 using ::LAMMPS_NS::tagint;
+using ::LAMMPS_NS::platform::path_join;
 using ::testing::HasSubstr;
 using ::testing::StartsWith;
 
diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt
index 297bd11054..858e6068e0 100644
--- a/unittest/commands/CMakeLists.txt
+++ b/unittest/commands/CMakeLists.txt
@@ -33,6 +33,11 @@ add_executable(test_set_property test_set_property.cpp)
 target_link_libraries(test_set_property PRIVATE lammps GTest::GMock)
 add_test(NAME SetProperty COMMAND test_set_property)
 
+add_executable(test_labelmap test_labelmap.cpp)
+target_compile_definitions(test_labelmap PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
+target_link_libraries(test_labelmap PRIVATE lammps GTest::GMock)
+add_test(NAME Labelmap COMMAND test_labelmap)
+
 add_executable(test_variables test_variables.cpp)
 target_link_libraries(test_variables PRIVATE lammps GTest::GMock)
 add_test(NAME Variables COMMAND test_variables)
diff --git a/unittest/commands/test_labelmap.cpp b/unittest/commands/test_labelmap.cpp
new file mode 100644
index 0000000000..8688575767
--- /dev/null
+++ b/unittest/commands/test_labelmap.cpp
@@ -0,0 +1,320 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "lammps.h"
+
+#include "atom.h"
+#include "compute.h"
+#include "domain.h"
+#include "info.h"
+#include "label_map.h"
+#include "math_const.h"
+#include "modify.h"
+
+#include "../testing/core.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#define STRINGIFY(val) XSTR(val)
+#define XSTR(val) #val
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+using ::testing::ContainsRegex;
+using ::testing::ExitedWithCode;
+using ::testing::StrEq;
+
+namespace LAMMPS_NS {
+class LabelMapTest : public LAMMPSTest {
+protected:
+    Atom *atom;
+    Domain *domain;
+    void SetUp() override
+    {
+        testbinary = "LabelMapTest";
+        args       = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"};
+        LAMMPSTest::SetUp();
+        atom   = lmp->atom;
+        domain = lmp->domain;
+    }
+
+    void TearDown() override { LAMMPSTest::TearDown(); }
+};
+
+TEST_F(LabelMapTest, Atoms)
+{
+    EXPECT_EQ(atom->natoms, 0);
+    EXPECT_EQ(domain->box_exist, 0);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    EXPECT_EQ(atom->types_style, Atom::NUMERIC);
+    ASSERT_EQ(atom->lmap, nullptr);
+    TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
+                 command("labelmap atom 3 C1"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(domain->box_exist, 1);
+    EXPECT_EQ(atom->lmap, nullptr);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    EXPECT_EQ(utils::expand_type(FLERR, "C1", Atom::ATOM, lmp), nullptr);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 2 N1");
+    command("labelmap atom 3 O1 4 H1");
+    command("mass * 1.0");
+    command("mass O1 3.0");
+    command("mass N1 2.0");
+    command("mass H1 4.0");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_DOUBLE_EQ(atom->mass[1], 1.0);
+    EXPECT_DOUBLE_EQ(atom->mass[2], 2.0);
+    EXPECT_DOUBLE_EQ(atom->mass[3], 3.0);
+    EXPECT_DOUBLE_EQ(atom->mass[4], 4.0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 1 C1 2 N2 3 ' O#' 1 C1 4 H# 2 N3"); // second '#' starts comment
+    command("mass \"O#\" 10.0");
+    END_HIDE_OUTPUT();
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("O#", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("H", Atom::ATOM), 4);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_DOUBLE_EQ(atom->mass[3], 10.0);
+
+    EXPECT_EQ(utils::expand_type(FLERR, "1", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "*3", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "1*2", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "*", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "**", Atom::ATOM, lmp), nullptr);
+    EXPECT_EQ(utils::expand_type(FLERR, "1*2*", Atom::ATOM, lmp), nullptr);
+
+    auto expanded = utils::expand_type(FLERR, "C1", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "O#", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("3"));
+    delete[] expanded;
+    TEST_FAILURE(".*ERROR: Atom type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::ATOM, lmp););
+
+    TEST_FAILURE(".*ERROR: Labelmap atom type 0 must be within 1-4.*",
+                 command("labelmap atom 0 C1"););
+    TEST_FAILURE(".*ERROR: Labelmap atom type 5 must be within 1-4.*",
+                 command("labelmap atom 5 C1"););
+    TEST_FAILURE(".*ERROR: Type label string 1C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 1C"););
+    TEST_FAILURE(".*ERROR: Type label string #C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 '#C'"););
+    TEST_FAILURE(".*ERROR: Type label string CA CB for atom type 1 is invalid.*",
+                 command("labelmap atom 1 ' CA CB '"););
+    TEST_FAILURE(".*ERROR: Type label string \\*C for atom type 1 is invalid.*",
+                 command("labelmap atom 1 *C"););
+    TEST_FAILURE(".*ERROR: The atom type label N2 is already in use for type 2.*",
+                 command("labelmap atom 1 N2"););
+
+    TEST_FAILURE(".*ERROR: No bond types allowed with current box settings.*",
+                 command("labelmap bond 1 C1-C1"););
+    TEST_FAILURE(".*ERROR: No angle types allowed with current box settings.*",
+                 command("labelmap angle 1 C1-C1-C1"););
+    TEST_FAILURE(".*ERROR: No dihedral types allowed with current box settings.*",
+                 command("labelmap dihedral 1 C1-C1-C1-C1"););
+    TEST_FAILURE(".*ERROR: No improper types allowed with current box settings.*",
+                 command("labelmap improper 1 C1-C1-C1-C1"););
+
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
+                 command("labelmap atom 1 C1 2"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
+                 command("labelmap atom 1 C1 atom 2 C2"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap clear command.*",
+                 command("labelmap clear atom"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap clear command.*",
+                 command("labelmap clear atom bond"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap write command.*",
+                 command("labelmap write"););
+    TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap write command.*",
+                 command("labelmap write filename xxx"););
+    TEST_FAILURE(".*ERROR: Illegal labelmap atom command: missing argument.*",
+                 command("labelmap atom 1"););
+    TEST_FAILURE(".*ERROR: Illegal labelmap atom command: missing argument.*",
+                 command("labelmap atom"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 3 C1 2 N2");
+    END_HIDE_OUTPUT();
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("N2", Atom::ATOM), 2);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 1 \"C1'\" 2 'C2\"' 3 \"\"\"C1'-C2\" \"\"\" 4 \"\"\" C2\"-C1'\"\"\"");
+    END_HIDE_OUTPUT();
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_EQ(atom->lmap->find("C1'", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("C2\"", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1'-C2\"", Atom::ATOM), 3);
+    EXPECT_EQ(atom->lmap->find("C2\"-C1'", Atom::ATOM), 4);
+}
+
+TEST_F(LabelMapTest, Topology)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+
+    EXPECT_EQ(atom->natoms, 0);
+    EXPECT_EQ(atom->nbonds, 0);
+    EXPECT_EQ(atom->nangles, 0);
+    EXPECT_EQ(atom->ndihedrals, 0);
+    EXPECT_EQ(atom->nimpropers, 0);
+    EXPECT_EQ(domain->box_exist, 0);
+    EXPECT_EQ(atom->labelmapflag, 0);
+    ASSERT_EQ(atom->lmap, nullptr);
+    TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
+                 command("labelmap atom 3 C1"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 2 box bond/types 3 angle/types 2 dihedral/types 1 improper/types 1");
+    command("labelmap atom 1 C1");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::IMPROPER));
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap atom 2 \"N2'\"");
+    command("labelmap bond 1 C1-N2 2 [C1][C1] 3 N2=N2");
+    command("labelmap angle 1 C1-N2-C1 2 \"\"\" N2'-C1\"-N2' \"\"\"");
+    command("labelmap dihedral 1 'C1-N2-C1-N2'");
+    command("labelmap improper 1 \"C1-N2-C1-N2\"");
+    command("mass C1 12.0");
+    command("mass \"N2'\" 14.0");
+    command("labelmap write labelmap_topology.inc");
+    END_HIDE_OUTPUT();
+
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::IMPROPER));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2'", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2", Atom::BOND), 1);
+    EXPECT_EQ(atom->lmap->find("[C1][C1]", Atom::BOND), 2);
+    EXPECT_EQ(atom->lmap->find("N2=N2", Atom::BOND), 3);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1", Atom::ANGLE), 1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::ANGLE), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::DIHEDRAL), 1);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::IMPROPER), 1);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::BOND), -1);
+    EXPECT_DOUBLE_EQ(atom->mass[1], 12.0);
+    EXPECT_DOUBLE_EQ(atom->mass[2], 14.0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("labelmap clear");
+    command("labelmap atom 1 C1");
+    END_HIDE_OUTPUT();
+    EXPECT_EQ(atom->labelmapflag, 1);
+    ASSERT_NE(atom->lmap, nullptr);
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_FALSE(atom->lmap->is_complete(Atom::IMPROPER));
+
+    BEGIN_HIDE_OUTPUT();
+    command("include labelmap_topology.inc");
+    END_HIDE_OUTPUT();
+
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ATOM));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::BOND));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::ANGLE));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::DIHEDRAL));
+    EXPECT_TRUE(atom->lmap->is_complete(Atom::IMPROPER));
+    EXPECT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
+    EXPECT_EQ(atom->lmap->find("N2'", Atom::ATOM), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2", Atom::BOND), 1);
+    EXPECT_EQ(atom->lmap->find("[C1][C1]", Atom::BOND), 2);
+    EXPECT_EQ(atom->lmap->find("N2=N2", Atom::BOND), 3);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1", Atom::ANGLE), 1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::ANGLE), 2);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::DIHEDRAL), 1);
+    EXPECT_EQ(atom->lmap->find("C1-N2-C1-N2", Atom::IMPROPER), 1);
+    EXPECT_EQ(atom->lmap->find("X", Atom::ATOM), -1);
+    EXPECT_EQ(atom->lmap->find("N2'-C1\"-N2'", Atom::BOND), -1);
+    platform::unlink("labelmap_topology.inc");
+
+    auto expanded = utils::expand_type(FLERR, "N2'", Atom::ATOM, lmp);
+    EXPECT_THAT(expanded, StrEq("2"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "[C1][C1]", Atom::BOND, lmp);
+    EXPECT_THAT(expanded, StrEq("2"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1", Atom::ANGLE, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1-N2", Atom::DIHEDRAL, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    expanded = utils::expand_type(FLERR, "C1-N2-C1-N2", Atom::IMPROPER, lmp);
+    EXPECT_THAT(expanded, StrEq("1"));
+    delete[] expanded;
+    TEST_FAILURE(".*ERROR: Bond type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::BOND, lmp););
+    TEST_FAILURE(".*ERROR: Angle type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::ANGLE, lmp););
+    TEST_FAILURE(".*ERROR: Dihedral type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::DIHEDRAL, lmp););
+    TEST_FAILURE(".*ERROR: Improper type string XX not found in labelmap.*",
+                 utils::expand_type(FLERR, "XX", Atom::IMPROPER, lmp););
+}
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp
index 2ced0c45f5..a39212efa8 100644
--- a/unittest/commands/test_regions.cpp
+++ b/unittest/commands/test_regions.cpp
@@ -192,17 +192,25 @@ TEST_F(RegionTest, DeathTests)
     auto list = domain->get_region_list();
     ASSERT_EQ(list.size(), 1);
 
-    TEST_FAILURE(".*ERROR: Illegal region block xlo: 1 >= xhi: 0.*", command("region reg1 block 1 0 0 1 0 1"););
-    TEST_FAILURE(".*ERROR: Illegal region cone open face: 4.*", command("region reg2 cone x 0 0 2 1 0 1 open 4"););
-    TEST_FAILURE(".*ERROR: Illegal region plane normal vector: 0 0 0.*", command("region reg3 plane 0 0 0 0 0 0 side out"););
-    TEST_FAILURE(".*ERROR: Illegal region prism non-zero xy tilt with infinite x size.*", command("region reg4 prism INF INF 0 1 0 1 0.1 0.2 0.3"););
-    TEST_FAILURE(".*ERROR: Illegal region sphere radius: -1.*", command("region reg5 sphere 0 0 0 -1"););
-    TEST_FAILURE(".*ERROR: Illegal region ellipsoid c: -2.*", command("region reg8 ellipsoid 0 0 0 2 1 -2"););
-    TEST_FAILURE(".*ERROR: Illegal region cylinder axis: xx.*", command("region reg9 cylinder  xx 0 0 1 0 1 open 1 units box"););
+    TEST_FAILURE(".*ERROR: Illegal region block xlo: 1 >= xhi: 0.*",
+                 command("region reg1 block 1 0 0 1 0 1"););
+    TEST_FAILURE(".*ERROR: Illegal region cone open face: 4.*",
+                 command("region reg2 cone x 0 0 2 1 0 1 open 4"););
+    TEST_FAILURE(".*ERROR: Illegal region plane normal vector: 0 0 0.*",
+                 command("region reg3 plane 0 0 0 0 0 0 side out"););
+    TEST_FAILURE(".*ERROR: Illegal region prism non-zero xy tilt with infinite x size.*",
+                 command("region reg4 prism INF INF 0 1 0 1 0.1 0.2 0.3"););
+    TEST_FAILURE(".*ERROR: Illegal region sphere radius: -1.*",
+                 command("region reg5 sphere 0 0 0 -1"););
+    TEST_FAILURE(".*ERROR: Illegal region ellipsoid c: -2.*",
+                 command("region reg8 ellipsoid 0 0 0 2 1 -2"););
+    TEST_FAILURE(".*ERROR: Illegal region cylinder axis: xx.*",
+                 command("region reg9 cylinder  xx 0 0 1 0 1 open 1 units box"););
 
     TEST_FAILURE(".*ERROR: Unrecognized region style 'xxx'.*", command("region new1 xxx"););
-    //TEST_FAILURE(".*ERROR: Illegal region command.*", command("region new1 block 0 1"););
-    TEST_FAILURE(".*ERROR: Illegal region command: missing argument\\(s\\).*", command("region new1 block 0 1"););
+    // TEST_FAILURE(".*ERROR: Illegal region command.*", command("region new1 block 0 1"););
+    TEST_FAILURE(".*ERROR: Illegal region command: missing argument\\(s\\).*",
+                 command("region new1 block 0 1"););
     TEST_FAILURE(".*ERROR: Delete region new3 does not exist.*", command("region new3 delete"););
 }
 
@@ -223,16 +231,16 @@ TEST_F(RegionTest, Counts)
     command("region reg10 prism 0 5 0 5 -5 5 0.0 0.0 0.0"); // same as block
     END_HIDE_OUTPUT();
 
-    auto x    = atom->x;
-    auto reg1 = domain->get_region_by_id("reg1");
-    auto reg2 = domain->get_region_by_id("reg2");
-    auto reg3 = domain->get_region_by_id("reg3");
-    auto reg4 = domain->get_region_by_id("reg4");
-    auto reg5 = domain->get_region_by_id("reg5");
-    auto reg6 = domain->get_region_by_id("reg6");
-    auto reg7 = domain->get_region_by_id("reg7");
-    auto reg8 = domain->get_region_by_id("reg8");
-    auto reg9 = domain->get_region_by_id("reg9");
+    auto x     = atom->x;
+    auto reg1  = domain->get_region_by_id("reg1");
+    auto reg2  = domain->get_region_by_id("reg2");
+    auto reg3  = domain->get_region_by_id("reg3");
+    auto reg4  = domain->get_region_by_id("reg4");
+    auto reg5  = domain->get_region_by_id("reg5");
+    auto reg6  = domain->get_region_by_id("reg6");
+    auto reg7  = domain->get_region_by_id("reg7");
+    auto reg8  = domain->get_region_by_id("reg8");
+    auto reg9  = domain->get_region_by_id("reg9");
     auto reg10 = domain->get_region_by_id("reg10");
     int count1, count2, count3, count4, count5, count6, count7, count8, count9, count10;
     count1 = count2 = count3 = count4 = count5 = count6 = count7 = count8 = count9 = count10 = 0;
diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp
index f482463060..092a0172fc 100644
--- a/unittest/commands/test_set_property.cpp
+++ b/unittest/commands/test_set_property.cpp
@@ -46,7 +46,7 @@ protected:
 
     void TearDown() override { LAMMPSTest::TearDown(); }
 
-    void atomic_system(const std::string &atom_style, const std::string units = "real")
+    void atomic_system(const std::string &atom_style, const std::string &units = "real")
     {
         BEGIN_HIDE_OUTPUT();
         command("atom_style " + atom_style);
@@ -313,10 +313,10 @@ TEST_F(SetTest, SpinPackage)
     command("set atom 1*2 spin/atom 0.5 0.1 0.5 -0.1");
     command("set atom 8 spin/atom/random 23974 0.25");
     END_HIDE_OUTPUT();
-    constexpr double vx   = 0.1;
-    constexpr double vy   = 0.5;
-    constexpr double vz   = -0.1;
-    constexpr double norm = 1.0 / sqrt(vx * vx + vy * vy + vz * vz);
+    constexpr double vx = 0.1;
+    constexpr double vy = 0.5;
+    constexpr double vz = -0.1;
+    const double norm   = 1.0 / sqrt(vx * vx + vy * vy + vz * vz);
     ASSERT_EQ(atom->sp[0][0], vx * norm);
     ASSERT_EQ(atom->sp[0][1], vy * norm);
     ASSERT_EQ(atom->sp[0][2], vz * norm);
@@ -365,39 +365,39 @@ TEST_F(SetTest, EffPackage)
     ASSERT_NE(compute, nullptr);
     compute->compute_peratom();
 
-    EXPECT_EQ(atom->spin[0],-1);
-    EXPECT_EQ(atom->spin[1],-1);
-    EXPECT_EQ(atom->spin[2],1);
-    EXPECT_EQ(atom->spin[3],1);
-    EXPECT_EQ(atom->spin[4],0);
-    EXPECT_EQ(atom->spin[5],2);
-    EXPECT_EQ(atom->spin[6],3);
-    EXPECT_EQ(atom->spin[7],3);
-    EXPECT_EQ(atom->eradius[0],0.5);
-    EXPECT_EQ(atom->eradius[1],1.0);
-    EXPECT_EQ(atom->eradius[2],0.5);
-    EXPECT_EQ(atom->eradius[3],1.0);
-    EXPECT_EQ(atom->eradius[4],0.5);
-    EXPECT_EQ(atom->eradius[5],1.0);
-    EXPECT_EQ(atom->eradius[6],0.5);
-    EXPECT_EQ(atom->eradius[7],1.0);
+    EXPECT_EQ(atom->spin[0], -1);
+    EXPECT_EQ(atom->spin[1], -1);
+    EXPECT_EQ(atom->spin[2], 1);
+    EXPECT_EQ(atom->spin[3], 1);
+    EXPECT_EQ(atom->spin[4], 0);
+    EXPECT_EQ(atom->spin[5], 2);
+    EXPECT_EQ(atom->spin[6], 3);
+    EXPECT_EQ(atom->spin[7], 3);
+    EXPECT_EQ(atom->eradius[0], 0.5);
+    EXPECT_EQ(atom->eradius[1], 1.0);
+    EXPECT_EQ(atom->eradius[2], 0.5);
+    EXPECT_EQ(atom->eradius[3], 1.0);
+    EXPECT_EQ(atom->eradius[4], 0.5);
+    EXPECT_EQ(atom->eradius[5], 1.0);
+    EXPECT_EQ(atom->eradius[6], 0.5);
+    EXPECT_EQ(atom->eradius[7], 1.0);
 
-    EXPECT_EQ(compute->array_atom[0][0],-1);
-    EXPECT_EQ(compute->array_atom[1][0],-1);
-    EXPECT_EQ(compute->array_atom[2][0],1);
-    EXPECT_EQ(compute->array_atom[3][0],1);
-    EXPECT_EQ(compute->array_atom[4][0],0);
-    EXPECT_EQ(compute->array_atom[5][0],2);
-    EXPECT_EQ(compute->array_atom[6][0],3);
-    EXPECT_EQ(compute->array_atom[7][0],3);
-    EXPECT_EQ(compute->array_atom[0][1],0.5);
-    EXPECT_EQ(compute->array_atom[1][1],1.0);
-    EXPECT_EQ(compute->array_atom[2][1],0.5);
-    EXPECT_EQ(compute->array_atom[3][1],1.0);
-    EXPECT_EQ(compute->array_atom[4][1],0.5);
-    EXPECT_EQ(compute->array_atom[5][1],1.0);
-    EXPECT_EQ(compute->array_atom[6][1],0.5);
-    EXPECT_EQ(compute->array_atom[7][1],1.0);
+    EXPECT_EQ(compute->array_atom[0][0], -1);
+    EXPECT_EQ(compute->array_atom[1][0], -1);
+    EXPECT_EQ(compute->array_atom[2][0], 1);
+    EXPECT_EQ(compute->array_atom[3][0], 1);
+    EXPECT_EQ(compute->array_atom[4][0], 0);
+    EXPECT_EQ(compute->array_atom[5][0], 2);
+    EXPECT_EQ(compute->array_atom[6][0], 3);
+    EXPECT_EQ(compute->array_atom[7][0], 3);
+    EXPECT_EQ(compute->array_atom[0][1], 0.5);
+    EXPECT_EQ(compute->array_atom[1][1], 1.0);
+    EXPECT_EQ(compute->array_atom[2][1], 0.5);
+    EXPECT_EQ(compute->array_atom[3][1], 1.0);
+    EXPECT_EQ(compute->array_atom[4][1], 0.5);
+    EXPECT_EQ(compute->array_atom[5][1], 1.0);
+    EXPECT_EQ(compute->array_atom[6][1], 0.5);
+    EXPECT_EQ(compute->array_atom[7][1], 1.0);
 
     TEST_FAILURE(".*ERROR on proc 0: Incorrect value for electron spin: 0.5.*",
                  command("set atom * spin/electron 0.5"););
diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp
index 5889f09eb0..54ffbb6950 100644
--- a/unittest/commands/test_simple_commands.cpp
+++ b/unittest/commands/test_simple_commands.cpp
@@ -41,8 +41,7 @@ using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
 using ::testing::StrEq;
 
-class SimpleCommandsTest : public LAMMPSTest {
-};
+class SimpleCommandsTest : public LAMMPSTest {};
 
 TEST_F(SimpleCommandsTest, UnknownCommand)
 {
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
index 848331abe2..a64a75e2fe 100644
--- a/unittest/commands/test_variables.cpp
+++ b/unittest/commands/test_variables.cpp
@@ -33,10 +33,10 @@
 bool verbose = false;
 
 namespace LAMMPS_NS {
+using MathConst::MY_PI;
 using ::testing::ContainsRegex;
 using ::testing::ExitedWithCode;
 using ::testing::StrEq;
-using MathConst::MY_PI;
 
 class VariableTest : public LAMMPSTest {
 protected:
@@ -196,8 +196,10 @@ TEST_F(VariableTest, CreateDelete)
 
     TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable"););
     TEST_FAILURE(".*ERROR: Illegal variable index command.*", command("variable dummy index"););
-    TEST_FAILURE(".*ERROR: Illegal variable delete command: expected 2 arguments but found 3.*", command("variable dummy delete xxx"););
-    TEST_FAILURE(".*ERROR: Invalid variable loop argument: -1.*", command("variable dummy loop -1"););
+    TEST_FAILURE(".*ERROR: Illegal variable delete command: expected 2 arguments but found 3.*",
+                 command("variable dummy delete xxx"););
+    TEST_FAILURE(".*ERROR: Invalid variable loop argument: -1.*",
+                 command("variable dummy loop -1"););
     TEST_FAILURE(".*ERROR: Illegal variable loop command.*", command("variable dummy loop 10 1"););
     TEST_FAILURE(".*ERROR: Unknown variable keyword: xxx.*", command("variable dummy xxxx"););
     TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
@@ -402,8 +404,9 @@ TEST_F(VariableTest, Functions)
                  command("print \"$(extract_setting()\""););
     TEST_FAILURE(".*ERROR: Invalid extract_setting.. function syntax in variable formula.*",
                  command("print \"$(extract_setting(one,two))\""););
-    TEST_FAILURE(".*ERROR: Unknown setting nprocs for extract_setting.. function in variable formula.*",
-                 command("print \"$(extract_setting(nprocs))\""););
+    TEST_FAILURE(
+        ".*ERROR: Unknown setting nprocs for extract_setting.. function in variable formula.*",
+        command("print \"$(extract_setting(nprocs))\""););
 }
 
 TEST_F(VariableTest, IfCommand)
@@ -576,6 +579,65 @@ TEST_F(VariableTest, NextCommand)
     TEST_FAILURE(".*ERROR: All variables in next command must have same style.*",
                  command("next five four"););
 }
+
+TEST_F(VariableTest, Label2TypeAtomic)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box");
+    command("labelmap atom 2 N1");
+    command("labelmap atom 3 O1 4 H1");
+    command("variable t1 equal label2type(atom,C1)");
+    command("variable t2 equal label2type(atom,N1)");
+    command("variable t3 equal label2type(atom,O1)");
+    command("variable t4 equal label2type(atom,H1)");
+    END_HIDE_OUTPUT();
+    ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("t3"), StrEq("3"));
+    ASSERT_THAT(variable->retrieve("t4"), StrEq("4"));
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,N1)"), 2.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,O1)"), 3.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,H1)"), 4.0);
+
+    TEST_FAILURE(".*ERROR: Variable t1: Invalid atom type label C1 in variable formula.*",
+                 command("print \"${t1}\""););
+    TEST_FAILURE(".*ERROR: Invalid bond type label H1 in variable formula.*",
+                 variable->compute_equal("label2type(bond,H1)"););
+}
+
+TEST_F(VariableTest, Label2TypeMolecular)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 2 box bond/types 3 angle/types 2 dihedral/types 1 improper/types 1");
+    command("labelmap atom 1 C1");
+    command("labelmap atom 2 \"N2'\"");
+    command("labelmap bond 1 C1-N2 2 [C1][C1] 3 N2=N2");
+    command("labelmap angle 1 C1-N2-C1 2 \"\"\" N2'-C1\"-N2' \"\"\"");
+    command("labelmap dihedral 1 'C1-N2-C1-N2'");
+    command("labelmap improper 1 \"C1-N2-C1-N2\"");
+    command("variable t1 equal label2type(atom,C1)");
+    command("variable t2 equal \"label2type(atom,N2')\"");
+    command("variable b1 equal label2type(bond,C1-N2)");
+    command("variable b2 equal label2type(bond,[C1][C1])");
+    command("variable a1 equal label2type(angle,C1-N2-C1)");
+    command("variable a2 equal \"\"\"label2type(angle,N2'-C1\"-N2')\"\"\"");
+    command("variable d1 equal label2type(dihedral,C1-N2-C1-N2)");
+    command("variable i1 equal label2type(improper,C1-N2-C1-N2)");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("t1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("t2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("b1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("b2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("a1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("a2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("d1"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("i1"), StrEq("1"));
+}
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 82a4731492..1a97368e0a 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->angle->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp
index d0d8f26b6e..09ea62a909 100644
--- a/unittest/force-styles/test_bond_style.cpp
+++ b/unittest/force-styles/test_bond_style.cpp
@@ -285,7 +285,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->bond->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
index 3f3e1248e8..74438da356 100644
--- a/unittest/force-styles/test_dihedral_style.cpp
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -288,7 +288,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->dihedral->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
index 3d2719f7d0..740b75552b 100644
--- a/unittest/force-styles/test_improper_style.cpp
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -279,7 +279,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     // run_stress
     stress = lmp->force->improper->virial;
     block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
-                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+                         stress[1], stress[2], stress[3], stress[4], stress[5]);
     writer.emit_block("run_stress", block);
 
     block.clear();
diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp
index 0fc2fef47d..df6c79d4ef 100644
--- a/unittest/force-styles/test_main.cpp
+++ b/unittest/force-styles/test_main.cpp
@@ -12,16 +12,16 @@
 ------------------------------------------------------------------------- */
 
 #include "test_main.h"
+#include "atom.h"
+#include "error_stats.h"
+#include "lammps.h"
 #include "pointers.h"
 #include "test_config.h"
 #include "test_config_reader.h"
-#include "error_stats.h"
 #include "utils.h"
 #include "yaml_writer.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
-#include "lammps.h"
-#include "atom.h"
 
 #include <cstdlib>
 #include <cstring>
@@ -30,13 +30,14 @@
 #include <mpi.h>
 #include <vector>
 
-using LAMMPS_NS::LAMMPS;
 using LAMMPS_NS::Atom;
+using LAMMPS_NS::LAMMPS;
+using LAMMPS_NS::tagint;
 using LAMMPS_NS::utils::split_words;
 using LAMMPS_NS::utils::trim;
-using LAMMPS_NS::tagint;
 
-void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & expected_stress, double epsilon)
+void EXPECT_STRESS(const std::string &name, double *stress, const stress_t &expected_stress,
+                   double epsilon)
 {
     SCOPED_TRACE("EXPECT_STRESS: " + name);
     ErrorStats stats;
@@ -49,10 +50,12 @@ void EXPECT_STRESS(const std::string & name, double * stress, const stress_t & e
     if (print_stats) std::cerr << name << " stats" << stats << std::endl;
 }
 
-void EXPECT_FORCES(const std::string & name, Atom * atom, const std::vector<coord_t> & f_ref, double epsilon) {
+void EXPECT_FORCES(const std::string &name, Atom *atom, const std::vector<coord_t> &f_ref,
+                   double epsilon)
+{
     SCOPED_TRACE("EXPECT_FORCES: " + name);
-    double ** f = atom->f;
-    tagint * tag = atom->tag;
+    double **f       = atom->f;
+    tagint *tag      = atom->tag;
     const int nlocal = atom->nlocal;
     ASSERT_EQ(nlocal + 1, f_ref.size());
     ErrorStats stats;
@@ -64,10 +67,12 @@ void EXPECT_FORCES(const std::string & name, Atom * atom, const std::vector<coor
     if (print_stats) std::cerr << name << " stats" << stats << std::endl;
 }
 
-void EXPECT_POSITIONS(const std::string & name, Atom * atom, const std::vector<coord_t> & x_ref, double epsilon) {
+void EXPECT_POSITIONS(const std::string &name, Atom *atom, const std::vector<coord_t> &x_ref,
+                      double epsilon)
+{
     SCOPED_TRACE("EXPECT_POSITIONS: " + name);
-    double ** x = atom->x;
-    tagint * tag = atom->tag;
+    double **x       = atom->x;
+    tagint *tag      = atom->tag;
     const int nlocal = atom->nlocal;
     ASSERT_EQ(nlocal + 1, x_ref.size());
     ErrorStats stats;
@@ -79,10 +84,12 @@ void EXPECT_POSITIONS(const std::string & name, Atom * atom, const std::vector<c
     if (print_stats) std::cerr << name << " stats" << stats << std::endl;
 }
 
-void EXPECT_VELOCITIES(const std::string & name, Atom * atom, const std::vector<coord_t> & v_ref, double epsilon) {
+void EXPECT_VELOCITIES(const std::string &name, Atom *atom, const std::vector<coord_t> &v_ref,
+                       double epsilon)
+{
     SCOPED_TRACE("EXPECT_VELOCITIES: " + name);
-    double ** v = atom->v;
-    tagint * tag = atom->tag;
+    double **v       = atom->v;
+    tagint *tag      = atom->tag;
     const int nlocal = atom->nlocal;
     ASSERT_EQ(nlocal + 1, v_ref.size());
     ErrorStats stats;
diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index e56a5bba1c..6f1061a5eb 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -766,7 +766,7 @@ TEST(PairStyle, gpu)
         GTEST_SKIP();
 
     const char *args_neigh[]   = {"PairStyle", "-log",    "none", "-echo",
-                                "screen",    "-nocite", "-sf",  "gpu"};
+                                  "screen",    "-nocite", "-sf",  "gpu"};
     const char *args_noneigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf",
                                   "gpu",       "-pk",  "gpu",  "0",     "neigh",  "no"};
 
diff --git a/unittest/force-styles/tests/data.dielectric b/unittest/force-styles/tests/data.dielectric
new file mode 100644
index 0000000000..668a4292fb
--- /dev/null
+++ b/unittest/force-styles/tests/data.dielectric
@@ -0,0 +1,223 @@
+LAMMPS data file via write_data, version 5 May 2020, timestep = 0
+
+29 atoms
+5 atom types
+24 bonds
+5 bond types
+30 angles
+4 angle types
+31 dihedrals
+5 dihedral types
+2 impropers
+2 improper types
+
+ -6.024572 8.975428  xlo xhi
+ -7.692866 7.307134  ylo yhi
+ -8.086924 6.913076  zlo zhi
+
+Masses
+
+1 12.0107
+2 4.00794
+3 14.0067
+4 15.9994
+5 15.9994
+
+Pair Coeffs # zero
+
+1
+2
+3
+4
+5
+
+Bond Coeffs # zero
+
+1 1.5
+2 1.1
+3 1.3
+4 1.2
+5 1
+
+Angle Coeffs # zero
+
+1 110.1
+2 111
+3 120
+4 108.5
+
+Dihedral Coeffs # zero
+
+1
+2
+3
+4
+5
+
+Improper Coeffs # zero
+
+1
+2
+
+Atoms # dielectric
+
+10 2 1  7.0000000000000007e-02  2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+11 2 2  8.9999999999999997e-02  1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+12 2 1 -2.7000000000000002e-01  3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+13 2 2  8.9999999999999997e-02  4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+14 2 2  8.9999999999999997e-02  2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 2 1 2  3.1000000000000000e-01  3.0197083955402204e-01  2.9515239068888608e+00 -8.5689735572907566e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01  1.2440473127136711e+00 -6.2233801468892025e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 4 1 2  8.9999999999999997e-02 -1.5771614164685133e+00  1.4915333140468066e+00 -1.2487126845040522e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 6 1 1  5.1000000000000001e-01  2.9412607937706009e-01  2.2719282656652909e-01 -1.2843094067857870e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 7 1 4 -5.1000000000000001e-01  3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+19 3 2  4.2359999999999998e-01  1.5349125211132961e+00  2.6315969880333707e+00 -4.2472859440220647e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+15 2 2  8.9999999999999997e-02  2.9756315249791303e+00  5.6334269722969288e-01 -1.2437650754599008e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+18 3 4 -8.4719999999999995e-01  2.1384791188033843e+00  3.0177261773770208e+00 -3.5160827596876225e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+20 3 2  4.2359999999999998e-01  2.7641167828863153e+00  3.6833419064000221e+00 -3.9380850623312638e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 8 2 3 -4.6999999999999997e-01  1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 9 2 2  3.1000000000000000e-01  1.3777459838125838e+00 -2.5366338669522998e-01  2.6877644730326306e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+16 2 1  5.1000000000000001e-01  2.6517554244980306e+00 -2.3957110424978438e+00  3.2908335999178327e-02 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+17 2 4 -5.1000000000000001e-01  2.2309964792710639e+00 -2.1022918943319384e+00  1.1491948328949437e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01  2.4726588069312840e+00 -1.7200860244148433e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+ 5 1 2  8.9999999999999997e-02 -8.9501761359359255e-01  9.3568128743071344e-01  4.0227731871484346e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+21 4 5 -8.4719999999999995e-01  4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+22 4 2  4.2359999999999998e-01  4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+23 4 2  4.2359999999999998e-01  5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+24 5 5 -8.4719999999999995e-01  2.0684115301174013e+00  3.1518221747664397e+00  3.1554242678474576e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+25 5 2  4.2359999999999998e-01  1.2998381073113014e+00  3.2755513587518097e+00  2.5092990173114837e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+26 5 2  4.2359999999999998e-01  2.5807438597688113e+00  4.0120175892854135e+00  3.2133398379059099e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00  2.1101467673534788e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+28 6 2  4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678511e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+29 6 2  4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00  2.2680459788743503e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0  0 0 0
+
+Velocities
+
+1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
+2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
+3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
+4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
+5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
+6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
+7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
+8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
+9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
+10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
+11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
+12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
+13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
+14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
+15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
+16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
+17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
+18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
+19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
+20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
+21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
+22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
+23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
+24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
+25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
+26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
+27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
+28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
+29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
+
+Bonds
+
+1 5 1 2
+2 3 1 3
+3 2 3 4
+4 2 3 5
+5 1 3 6
+6 3 6 8
+7 4 6 7
+8 5 8 9
+9 3 8 10
+10 2 10 11
+11 1 10 12
+12 1 10 16
+13 2 12 13
+14 2 12 14
+15 2 12 15
+16 4 16 17
+17 5 18 19
+18 5 18 20
+19 5 21 22
+20 5 21 23
+21 5 24 25
+22 5 24 26
+23 5 27 28
+24 5 27 29
+
+Angles
+
+1 4 2 1 3
+2 4 1 3 5
+3 4 1 3 4
+4 4 1 3 6
+5 4 4 3 5
+6 2 5 3 6
+7 2 4 3 6
+8 3 3 6 7
+9 3 3 6 8
+10 3 7 6 8
+11 2 6 8 9
+12 2 9 8 10
+13 3 6 8 10
+14 2 8 10 11
+15 3 8 10 16
+16 2 11 10 12
+17 1 12 10 16
+18 1 8 10 12
+19 2 11 10 16
+20 2 10 12 15
+21 2 10 12 14
+22 2 10 12 13
+23 4 13 12 15
+24 4 13 12 14
+25 4 14 12 15
+26 4 10 16 17
+27 1 19 18 20
+28 1 22 21 23
+29 1 25 24 26
+30 1 28 27 29
+
+Dihedrals
+
+1 2 2 1 3 6
+2 2 2 1 3 4
+3 3 2 1 3 5
+4 1 1 3 6 8
+5 1 1 3 6 7
+6 5 4 3 6 8
+7 5 4 3 6 7
+8 5 5 3 6 8
+9 5 5 3 6 7
+10 4 3 6 8 9
+11 3 3 6 8 10
+12 3 7 6 8 9
+13 4 7 6 8 10
+14 2 6 8 10 12
+15 2 6 8 10 16
+16 2 6 8 10 11
+17 2 9 8 10 12
+18 4 9 8 10 16
+19 5 9 8 10 11
+20 5 8 10 12 13
+21 1 8 10 12 14
+22 5 8 10 12 15
+23 4 8 10 16 17
+24 5 11 10 12 13
+25 5 11 10 12 14
+26 5 11 10 12 15
+27 2 11 10 16 17
+28 2 12 10 16 17
+29 5 16 10 12 13
+30 5 16 10 12 14
+31 5 16 10 12 15
+
+Impropers
+
+1 1 6 3 8 7
+2 2 8 6 10 9
diff --git a/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
index 9462c78d14..7169e6c2f9 100644
--- a/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
+++ b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
@@ -6,6 +6,7 @@ skip_tests:
 prerequisites: ! |
   atom full
   fix adapt
+  kspace pppm
 pre_commands: ! |
   variable scale equal ramp(0.5,1.0)
 post_commands: ! |
diff --git a/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml
index 3564dabf02..5ae9df3a06 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_region_harmonic_const.yaml
@@ -1,6 +1,5 @@
 ---
 lammps_version: 3 Aug 2022
-tags: generated
 date_generated: Mon Aug 15 01:14:02 2022
 epsilon: 4e-14
 skip_tests:
diff --git a/unittest/force-styles/tests/in.dielectric b/unittest/force-styles/tests/in.dielectric
new file mode 100644
index 0000000000..1df2f6b785
--- /dev/null
+++ b/unittest/force-styles/tests/in.dielectric
@@ -0,0 +1,30 @@
+variable  newton_pair     index  on
+variable  newton_bond     index  on
+variable  bond_factor     index  0.10
+variable  angle_factor    index  0.25
+variable  dihedral_factor index  0.50
+variable  units           index  real
+variable  input_dir       index  .
+variable  data_file       index ${input_dir}/data.dielectric
+variable  pair_style      index 'zero 8.0'
+variable  bond_style      index zero
+variable  angle_style     index zero
+variable  dihedral_style  index zero
+variable  improper_style  index zero
+variable  t_target        index 100.0
+
+atom_style       dielectric
+atom_modify      map array
+neigh_modify     delay 2 every 2 check no
+units            ${units}
+timestep         0.1
+newton           ${newton_pair} ${newton_bond}
+special_bonds    lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor}
+
+pair_style       ${pair_style}
+bond_style       ${bond_style}
+angle_style      ${angle_style}
+dihedral_style   ${dihedral_style}
+improper_style   ${improper_style}
+
+read_data        ${data_file}
diff --git a/unittest/force-styles/tests/kspace-msm_dielectric.yaml b/unittest/force-styles/tests/kspace-msm_dielectric.yaml
new file mode 100644
index 0000000000..1c23e9ceef
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-msm_dielectric.yaml
@@ -0,0 +1,90 @@
+---
+lammps_version: 10 Feb 2021
+tags: slow
+date_generated: Fri Feb 26 23:09:26 2021
+epsilon: 5e-11
+prerequisites: ! |
+  atom dielectric
+  pair coul/msm/dielectric
+  kspace msm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style msm/dielectric 1.0e-4
+  kspace_modify cutoff/adjust no
+  kspace_modify pressure/scalar no # required for OPENMP with msm
+input_file: in.dielectric
+pair_style: coul/msm/dielectric 12.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -1.2431042274554520e-01  1.9802439635164294e-02 -1.2934560805652109e-01
+    2  2.8269278524385981e-02 -3.4942207920179560e-02  1.0640770297542697e-01
+    3 -8.1680189465386487e-03 -4.8785986221933948e-04 -5.6695928705039408e-03
+    4  4.7243507011203875e-02  5.7225810677036214e-03  2.2981157415777751e-02
+    5  4.3987668885808254e-02  2.8248082526437083e-03  1.9808257579061947e-02
+    6  8.8800593109410506e-02  3.0616972893154053e-02  1.7757857593900081e-01
+    7 -5.0486939698542926e-02 -4.9269456481661235e-02 -1.4635709147687803e-01
+    8  1.6854633689262176e-02 -5.3889877013588897e-02 -1.8285642394974652e-01
+    9 -1.8208650616643934e-02  2.4182790534936032e-02  9.4524210516868185e-02
+   10 -2.0672900504789076e-02  1.6267660397450753e-02  3.1642325617085749e-02
+   11 -2.6077347154308362e-02  2.5698647975433354e-02  3.9926142487441321e-02
+   12  1.3654719159291959e-01 -4.6387879848293581e-02 -1.2630362459819144e-01
+   13 -5.8109748793923867e-02  2.0198435165201065e-02  4.3686597342588833e-02
+   14 -4.1188291677340401e-02  1.5483839448333378e-02  3.3581503274580475e-02
+   15 -4.1921005103050787e-02  4.6161233544482179e-03  4.0635456166781297e-02
+   16 -2.2170937444674826e-01  1.5851926934095659e-01  1.9868545500611781e-01
+   17  1.6534628352924507e-01 -1.4039310969049748e-01 -1.0077971131805565e-01
+   18  2.9446307550914391e-01  2.1107871134197267e-01 -2.3822295188757561e-01
+   19 -1.1497979411501752e-01 -9.8017275380857638e-02  6.3040972959571770e-02
+   20 -1.7622648355130471e-01 -1.3725908418675883e-01  1.0944379079200225e-01
+   21  3.8912194870992411e-01 -1.8828921633907061e-01 -2.4484558396330772e-01
+   22 -2.1179780459421113e-01  1.1630259668318758e-01  5.7538328830163223e-02
+   23 -1.5378773433013196e-01  8.2471585685037790e-02  8.8670855699777451e-02
+   24  2.1889058460877792e-01  1.9224905198267170e-01  2.0132393658378891e-01
+   25 -4.8606884549553260e-02 -7.5467587141116996e-02 -5.3747830520043643e-02
+   26 -1.4967846816434563e-01 -1.1230654336245335e-01 -1.1936419612620909e-01
+   27 -3.3273527730870717e-01  2.9848870486028883e-02 -1.1257620438329453e-01
+   28  2.1291483938325045e-01 -4.0520384302646095e-02  8.8122927793408815e-02
+   29  1.5537778047382528e-01  2.1826593660998664e-02  4.1685376599454566e-02
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -1.2395679232547130e-01  2.0146109106531619e-02 -1.2827365729808804e-01
+    2  2.7886755727419794e-02 -3.5343748985890343e-02  1.0575224704522333e-01
+    3 -8.1625716027346681e-03 -4.8280853342611387e-04 -5.6177982175900729e-03
+    4  4.7257086969317325e-02  5.6839684424246639e-03  2.2777634266735503e-02
+    5  4.3963228900686525e-02  2.8319210572596903e-03  1.9581568716000513e-02
+    6  8.8542111460945233e-02  3.0663687272810280e-02  1.7623835677487854e-01
+    7 -5.0273595956547790e-02 -4.9409712631872479e-02 -1.4541278378595143e-01
+    8  1.7228328455862987e-02 -5.4120205381585490e-02 -1.8154834899604852e-01
+    9 -1.8485411346972853e-02  2.4302377543661862e-02  9.3708642953056934e-02
+   10 -2.0733723484382856e-02  1.6330981289874657e-02  3.1460670609309009e-02
+   11 -2.6150839514591746e-02  2.5829754004203991e-02  3.9722511565340235e-02
+   12  1.3683195341801987e-01 -4.6496929032343801e-02 -1.2561891227139674e-01
+   13 -5.8193952783161113e-02  2.0243309422281770e-02  4.3465650724609249e-02
+   14 -4.1278872269097378e-02  1.5532496933615860e-02  3.3394515434061488e-02
+   15 -4.1987051617676026e-02  4.5853844307510777e-03  4.0398393863355121e-02
+   16 -2.2207024887164900e-01  1.5899349683620562e-01  1.9759979720199139e-01
+   17  1.6564040019940926e-01 -1.4064308476091039e-01 -9.9954963656764692e-02
+   18  2.9554517271933162e-01  2.1285036802508378e-01 -2.3751859151483867e-01
+   19 -1.1535768373316745e-01 -9.8724859420955033e-02  6.3073202014246779e-02
+   20 -1.7685479806222060e-01 -1.3828729248251947e-01  1.0929448326376728e-01
+   21  3.8967934355535033e-01 -1.9034991050182742e-01 -2.4389765041573847e-01
+   22 -2.1209914094730067e-01  1.1729389051786178e-01  5.7400236525319739e-02
+   23 -1.5388644254257433e-01  8.3394125813440953e-02  8.8340605318399698e-02
+   24  2.1948400481473562e-01  1.9247712275756429e-01  2.0106466883697480e-01
+   25 -4.9063599855698650e-02 -7.5615031940232669e-02 -5.3977787588657525e-02
+   26 -1.4993706158308714e-01 -1.1244058819478711e-01 -1.1923046114238997e-01
+   27 -3.3281163635093119e-01  2.9767190575698314e-02 -1.1185904907137413e-01
+   28  2.1299846015761997e-01 -4.0390340379764550e-02  8.7603408024505169e-02
+   29  1.5539855333679903e-01  2.1856782655404510e-02  4.1246381941839563e-02
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_dielectric.yaml b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml
new file mode 100644
index 0000000000..2ad84b3478
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_dielectric.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 2 Jun 2022
+date_generated: Sun Jun  5 11:47:58 2022
+epsilon: 1.5e-13
+skip_tests:
+prerequisites: ! |
+  atom dielectric
+  pair coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.3
+input_file: in.dielectric
+pair_style: coul/long/dielectric 8.0
+pair_coeff: ! |
+  * *
+extract: ! ""
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1 -9.5704063239170824e-03  1.3440401839656547e-03  3.9938351166047105e-03
+    2  4.2546747552535428e-03 -4.6394704924901569e-03 -1.8639383905026156e-03
+    3 -6.2689436339003596e-04 -1.1923832294754119e-04  3.1024334072044251e-04
+    4  2.8904653542133046e-03  4.0048286752677591e-04 -1.1881079811383200e-03
+    5  2.8067481142527392e-03  1.1249538111229643e-03 -7.8992757739952202e-04
+    6  1.0523465137115526e-02  5.7444835008325897e-03 -9.4171156316220847e-03
+    7 -6.0442808532858950e-03 -5.8528007629445105e-03  5.2900162100588104e-03
+    8 -2.9095138717290920e-03 -9.0050388447901180e-03  4.4014558257614057e-03
+    9  3.2886707142652893e-03  4.4648703522243427e-03  3.8291771586486379e-04
+   10 -9.0909991198697099e-04  1.7647045143455965e-03 -2.4537591861546526e-06
+   11 -1.5002813696751375e-03  2.4776755287400877e-03 -2.6041426800205674e-04
+   12  8.2255495247906246e-03 -6.8126223463819621e-03 -8.3464377417941820e-04
+   13 -2.8154328633420100e-03  1.8626508137035600e-03  9.2570078297929057e-04
+   14 -2.9991011482475407e-03  2.2193552769033294e-03  4.5675765704394564e-04
+   15 -2.4422674405748931e-03  1.3779216258678446e-03  1.5087422119394080e-04
+   16 -6.3065226817821248e-03  8.0994785421873144e-03  7.7948169511488970e-03
+   17  2.1712932472423164e-03 -7.7092752926742779e-03 -9.9843183915653676e-03
+   18  1.2250633518865794e-02  2.3931580719148072e-02 -2.3032783639349450e-02
+   19 -4.5739325868170509e-03 -1.2083425237677518e-02  1.3127920656307673e-02
+   20 -6.3509675186534543e-03 -1.1554317452880160e-02  1.2513366661911501e-02
+   21  7.2370604334770303e-03  9.4214770437382137e-03 -2.0582480710702272e-02
+   22 -5.0302962829462793e-03 -2.3954421805390562e-03  9.6853611331667918e-03
+   23 -3.1397831881129165e-03 -4.7636081827106625e-03  9.7394906276265063e-03
+   24  9.1592606135343238e-04  2.7705153422388124e-02 -5.8648725733196610e-03
+   25  1.9389266275156363e-03 -1.0450682262511200e-02  2.6060479368781131e-03
+   26 -3.5468346395038284e-03 -1.5670009179897540e-02  1.9825521897942600e-03
+   27 -1.3499137089964794e-02  2.6091966390167483e-02 -1.5098953238706988e-02
+   28  9.4647573055174836e-03 -1.4728281444592208e-02  8.8519568594155693e-03
+   29  6.2965813400663821e-03 -1.2246582589825026e-02  6.7066960491971583e-03
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1 -9.5512367296693348e-03  1.3481986228832394e-03  4.0360496920819845e-03
+    2  4.2310095077217249e-03 -4.6520267411891266e-03 -1.8873891848711444e-03
+    3 -6.2657635097199582e-04 -1.1896339414013587e-04  3.1228053952145037e-04
+    4  2.8929119769660746e-03  3.9833099588961228e-04 -1.1948966254162630e-03
+    5  2.8036607264009267e-03  1.1250824895483655e-03 -7.9977001904481899e-04
+    6  1.0517775415299555e-02  5.7363868487737019e-03 -9.4753365739491131e-03
+    7 -6.0484479858843492e-03 -5.8590676715711935e-03  5.3263656833568585e-03
+    8 -2.8902731245966352e-03 -9.0037174743433958e-03  4.4633941645762475e-03
+    9  3.2719440551636165e-03  4.4604792993012321e-03  3.4264400361289614e-04
+   10 -9.1214291344286910e-04  1.7671332579526759e-03 -1.0718060181645637e-05
+   11 -1.5036983613157409e-03  2.4849579312452809e-03 -2.6767344531034297e-04
+   12  8.2370000539625232e-03 -6.8149518655650299e-03 -7.9828139230475636e-04
+   13 -2.8188931760921637e-03  1.8650744557518759e-03  9.1426138691727598e-04
+   14 -3.0020345361480650e-03  2.2216374831535396e-03  4.4819872834903844e-04
+   15 -2.4434489580208332e-03  1.3746131141371646e-03  1.3692983090348620e-04
+   16 -6.3290560550783867e-03  8.1123385965123744e-03  7.7558668570284657e-03
+   17  2.1893044938489075e-03 -7.6981064388344927e-03 -9.9464802743007962e-03
+   18  1.2326575373962534e-02  2.4035949736671783e-02 -2.2966596407517550e-02
+   19 -4.5945299269544680e-03 -1.2120131566157018e-02  1.3105619820168259e-02
+   20 -6.3956048954198911e-03 -1.1610478112584980e-02  1.2479235193738019e-02
+   21  7.2449337028217256e-03  9.2775525645935504e-03 -2.0499726162547745e-02
+   22 -5.0276728424607717e-03 -2.3257295140813555e-03  9.6505434927086856e-03
+   23 -3.1414718347009523e-03 -4.7050318098388480e-03  9.7005400386281204e-03
+   24  9.4171169493705606e-04  2.7631000472134227e-02 -5.8324765686082400e-03
+   25  1.9197188048042241e-03 -1.0419799501124184e-02  2.5868533348110123e-03
+   26 -3.5519466566892540e-03 -1.5629585791677170e-02  1.9678442785116389e-03
+   27 -1.3518109991418836e-02  2.6086722910789121e-02 -1.5022292876012720e-02
+   28  9.4744709425719827e-03 -1.4720145605462569e-02  8.8095347267501904e-03
+   29  6.3041275904037030e-03 -1.2247723292768253e-02  6.6654758184014956e-03
+...
diff --git a/unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml b/unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml
new file mode 100644
index 0000000000..351583833e
--- /dev/null
+++ b/unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml
@@ -0,0 +1,100 @@
+---
+lammps_version: 2 Jun 2022
+tags: slow
+date_generated: Sun Jun  5 11:47:58 2022
+epsilon: 2.5e-13
+skip_tests: intel
+prerequisites: ! |
+  atom dielectric
+  pair lj/long/coul/long/dielectric
+  kspace pppm/disp/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify compute no
+  kspace_style pppm/disp/dielectric 1.0e-5
+  kspace_modify gewald 0.3
+  kspace_modify force/disp/real  0.001
+  kspace_modify force/disp/kspace 0.005
+input_file: in.dielectric
+pair_style: lj/long/coul/long/dielectric long long 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    7  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    8  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    9  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   10  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_vdwl: 0
+run_coul: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    7  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    8  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    9  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   10  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml
new file mode 100644
index 0000000000..015f1efbf9
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 1e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair coul/cut/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.dielectric
+pair_style: coul/cut/dielectric 8.0
+pair_coeff: ! |
+  1 1
+  2 2 7.0
+  2 3 7.5
+  3 3
+  4 4 8.0
+  5 5
+extract: ! |
+  cut_coul 2
+natoms: 29
+init_vdwl: 0
+init_coul: -1.6270720580997668
+init_stress: ! |-
+  -3.5713714207793729e-01 -2.8078935505683300e-01 -9.8914556096499540e-01 -7.2262043240912760e-02 -1.2264220430160169e-01  4.5748472823212760e-02
+init_forces: ! |2
+    1  3.8969278764694713e-02 -1.0246334132546393e-03  7.4206330179761026e-03
+    2 -2.1134174221232802e-03 -6.0261871118319515e-02 -2.3235613173165380e-02
+    3 -2.6973608856894799e-04 -1.5002594313647160e-03  5.2813178596309521e-04
+    4  8.9662063621354137e-04  1.7643306885217823e-04 -5.3680195131562483e-03
+    5 -6.9342562701838577e-03  1.2264882646071867e-02 -1.3569098786614022e-03
+    6  3.5060698792442190e-02 -6.5188020878109099e-02 -5.1711194849922065e-02
+    7 -5.7191356035078871e-03  1.3045634164130269e-02  6.7754689993642384e-02
+    8 -2.9718083669643798e-02  7.2727093180817270e-02  4.2243873275634086e-02
+    9  3.1789583921195103e-02 -9.8651998343020422e-02  2.8717723394066582e-02
+   10 -5.1067808250566862e-03  7.3934394012401834e-03 -3.5334581341062892e-03
+   11 -1.6844266093789088e-02  2.2293015808582266e-02 -7.1243259593589334e-03
+   12  5.7572504009300952e-02 -1.3308179061057249e-02  2.2098332489433652e-02
+   13 -5.3720613841083276e-03  4.3657854099130224e-03  1.8555178030664056e-03
+   14 -2.1973243711431761e-02  1.0322839978677868e-02  3.4951863342062546e-03
+   15  5.9415991161152664e-03 -2.4292551695784346e-04 -1.8703461283733593e-02
+   16 -1.8288281884380322e-02 -6.3875839946378118e-03  4.8674090580776146e-02
+   17 -4.2213783031065884e-02  8.9535611157287601e-02 -1.2129715116075911e-01
+   18 -5.8126235563822183e-03  1.8205768400956471e-01 -1.6618574733715125e-01
+   19  3.1593965218707880e-02 -2.5150637821907903e-02  1.3136720115037517e-01
+   20 -5.6272372172188848e-02 -6.7250121511075012e-02  9.3456324515715367e-02
+   21  6.9952408748007414e-02  2.8056259338065222e-02 -1.7811685153312032e-01
+   22  2.4999207017236989e-02 -1.6635890602519493e-02  1.1474919942476801e-01
+   23 -7.7177080204682058e-02 -6.7734866104500482e-02  7.1667456048558287e-02
+   24 -2.6517940754153507e-02  2.0371901343696727e-01 -1.0477951882351583e-01
+   25  5.5476284150380126e-02 -7.1938288352785110e-02  6.7995800159027120e-02
+   26 -3.9355505454990239e-02 -1.4888664391188711e-01 -2.0141260355940084e-02
+   27 -6.4051467101888859e-02  1.8163546376478723e-01 -6.5777131190689814e-02
+   28  9.3967890617017130e-02 -7.7834513810279476e-02  6.4029117642704053e-02
+   29 -2.2480005763165722e-02 -1.0559672149328110e-01  1.2773655773676701e-03
+run_vdwl: 0
+run_coul: -1.6279844338440619
+run_stress: ! |-
+  -3.5884511139918035e-01 -2.8085342226235216e-01 -9.8828590018253004e-01 -7.2896447086299526e-02 -1.2402649890512313e-01  4.4478009742746190e-02
+run_forces: ! |2
+    1  3.8998940510124883e-02 -9.9335721351631948e-04  7.5194893057167547e-03
+    2 -2.2500451368359410e-03 -6.0307993251300165e-02 -2.3308919513993949e-02
+    3 -2.7096175843409592e-04 -1.5058130591018063e-03  5.2836414640139505e-04
+    4  9.1509088372596211e-04  1.7565022910291986e-04 -5.3864454603514567e-03
+    5 -6.9227097121450504e-03  1.2268329346267551e-02 -1.3755742929802191e-03
+    6  3.4985360414218375e-02 -6.5098418591521934e-02 -5.1635766701810561e-02
+    7 -5.6837337590225565e-03  1.2960003036661474e-02  6.7587550645274774e-02
+    8 -2.9554241666170503e-02  7.2645593425338620e-02  4.2315040009575700e-02
+    9  3.1740453111601487e-02 -9.8735486009139381e-02  2.8800352343835975e-02
+   10 -5.1150696583262146e-03  7.3888397241221515e-03 -3.5573833210676606e-03
+   11 -1.6843460984247334e-02  2.2304487259702525e-02 -7.1066220435402547e-03
+   12  5.7578786217636020e-02 -1.3289528590667673e-02  2.2169337456854860e-02
+   13 -5.3914355339089587e-03  4.3479916222814814e-03  1.8435970296558886e-03
+   14 -2.1980924862075129e-02  1.0346259172502811e-02  3.4972212533679603e-03
+   15  5.9716302120347443e-03 -2.7716690498504320e-04 -1.8769428665793817e-02
+   16 -1.8313254373362897e-02 -6.3755156908270189e-03  4.8624598933467815e-02
+   17 -4.2234002922777805e-02  8.9692275403849359e-02 -1.2135319243926365e-01
+   18 -6.6047567089239489e-03  1.8123360864653804e-01 -1.6541512462842878e-01
+   19  3.2209502117907324e-02 -2.4647338596010374e-02  1.3159027407059617e-01
+   20 -5.6078558470800607e-02 -6.6914262640868860e-02  9.2473232017072082e-02
+   21  7.0113224905005336e-02  2.7597233530514690e-02 -1.7802511887564279e-01
+   22  2.5428861163362564e-02 -1.6245400458843602e-02  1.1482535093513113e-01
+   23 -7.7750413052134898e-02 -6.7709008035909360e-02  7.1495473475670382e-02
+   24 -2.6922553723502204e-02  2.0404525778535060e-01 -1.0509187319606532e-01
+   25  5.6143083191674117e-02 -7.1840045498035035e-02  6.8585168460760002e-02
+   26 -3.9581615146914148e-02 -1.4925314633281192e-01 -2.0354055075273672e-02
+   27 -6.4367318662883727e-02  1.8189807095953728e-01 -6.5475178095861092e-02
+   28  9.4278607870065576e-02 -7.7938627869362773e-02  6.3984738236822089e-02
+   29 -2.2498484464890389e-02 -1.0577249139886814e-01  1.0148939898702580e-03
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml
new file mode 100644
index 0000000000..1233db733a
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: coul/long/dielectric 7.0
+pair_coeff: ! |
+  * *
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: -14.708394739954706
+init_stress: ! |-
+  -4.4682500146741194e-01 -8.6047509216713802e-01 -6.4553825218803351e-01  1.0922786061031881e-01 -7.4123098855942093e-02  1.7858417444213537e-01
+init_forces: ! |2
+    1  4.0718617791585518e-02 -8.6848060265624916e-03  1.2223963574482556e-02
+    2 -1.7228891831671828e-03 -5.6139418436589497e-02 -2.6106954349556590e-02
+    3 -1.6299293500063886e-04 -1.6000702244690730e-03  6.5180280243197183e-04
+    4  3.8377792378158993e-04  6.3348003204196453e-04 -5.7533095923449212e-03
+    5 -7.6125358311800694e-03  1.2686938137510954e-02 -2.0153527368468776e-03
+    6  3.8469082962678217e-02 -6.5217854057375985e-02 -6.0006359647611696e-02
+    7 -7.7228666498734971e-03  7.3276096021923781e-03  7.0113295285282914e-02
+    8 -2.9689393609897214e-02  7.0304582267010446e-02  4.8930711596521993e-02
+    9  3.1439386330386662e-02 -9.6683916954682286e-02  2.4353513684989982e-02
+   10 -4.7620897146457382e-03  7.6119123898980099e-03 -4.7156704941444111e-03
+   11 -1.6681209782508977e-02  1.8797255312384263e-02 -1.2001959564574555e-02
+   12  5.3106685964160905e-02 -1.6172054781054886e-02  2.8869888289774749e-02
+   13 -3.3598227957416247e-03  2.1096459367165553e-03 -2.2262167045026928e-03
+   14 -2.0775058289170645e-02  8.5438630191695206e-03 -8.3516208228363430e-04
+   15  5.0159376724109236e-03 -1.7282069828867155e-03 -1.8726535698268827e-02
+   16 -1.4987370854910899e-02  5.2138066289255068e-03  3.9381960957419616e-02
+   17 -4.2162872780614584e-02  9.6684374783728350e-02 -1.2029505512080804e-01
+   18  1.3722003500117458e-02  1.0609244077520950e-01 -1.5675758800594211e-01
+   19  3.1573730584433378e-02 -1.9969747895520411e-02  9.9776252863569420e-02
+   20 -5.3229155813995434e-02 -8.0176573696013206e-02  7.7642936492535258e-02
+   21  3.6006048272019135e-02  9.1617299886146766e-02 -1.6995412990158698e-01
+   22  2.9437208813316601e-02 -1.5715339379487880e-02  1.1148654601095871e-01
+   23 -7.8603977235563102e-02 -6.2881181091032051e-02  7.0626713065279415e-02
+   24 -2.9177741668964835e-02  1.9056323322159069e-01 -7.9400826479073275e-02
+   25  5.5745163826299682e-02 -6.4691903733206671e-02  6.4895507112163825e-02
+   26 -3.4790078229010590e-02 -1.3383426931487952e-01  1.4124310062255840e-02
+   27 -4.0921803565278178e-02  2.0976460822257670e-01 -8.0511377954894908e-02
+   28  7.9094836612276023e-02 -9.1920739351317601e-02  7.0131183449478468e-02
+   29 -2.8350621313942739e-02 -1.1253496829002332e-01  6.0979130852948926e-03
+run_vdwl: 0
+run_coul: -14.71783473652635
+run_stress: ! |-
+  -4.4852030899131456e-01 -8.6065441058496228e-01 -6.4453725069726231e-01  1.0854806534578959e-01 -7.5572045511377264e-02  1.7722268039484423e-01
+run_forces: ! |2
+    1  4.0736613047264239e-02 -8.6547341993472946e-03  1.2288479044148651e-02
+    2 -1.8514036124753566e-03 -5.6185726479472987e-02 -2.6160589740846667e-02
+    3 -1.6446952419070618e-04 -1.6055882223535436e-03  6.5048219958935565e-04
+    4  4.0248203472264383e-04  6.3247350793437646e-04 -5.7657542025619998e-03
+    5 -7.5995659142657863e-03  1.2689746536036410e-02 -2.0266752696882656e-03
+    6  3.8393761232536808e-02 -6.5134688704732907e-02 -5.9880836394182894e-02
+    7 -7.6877772986243542e-03  7.2548601813971787e-03  6.9907702608312194e-02
+    8 -2.9533992536434892e-02  7.0233119570818833e-02  4.8956063510027403e-02
+    9  3.1396779561556953e-02 -9.6773338097016826e-02  2.4466214261375879e-02
+   10 -4.7690212201087429e-03  7.6052730356584624e-03 -4.7330631502984777e-03
+   11 -1.6678433826489383e-02  1.8807312151992283e-02 -1.1975743752775898e-02
+   12  5.3105413140669855e-02 -1.6147554360061076e-02  2.8915728013515128e-02
+   13 -3.3767990177223034e-03  2.0907700242810186e-03 -2.2311179530814258e-03
+   14 -2.0781183289094309e-02  8.5652808548341407e-03 -8.2493674898999748e-04
+   15  5.0465805766285697e-03 -1.7643272635958058e-03 -1.8783423404516532e-02
+   16 -1.5003807185207109e-02  5.2082898138609123e-03  3.9382246972384474e-02
+   17 -4.2185258312420378e-02  9.6842681075127418e-02 -1.2038012463575014e-01
+   18  1.2902805802065266e-02  1.0524773985780653e-01 -1.5602711794141519e-01
+   19  3.2199490062134184e-02 -1.9459545867486459e-02  9.9997355707979754e-02
+   20 -5.3015220417372673e-02 -7.9815726773032794e-02  7.6665387129688234e-02
+   21  3.6166175558857296e-02  9.1210569776501604e-02 -1.6989964928929338e-01
+   22  2.9864650987965636e-02 -1.5346336420997815e-02  1.1157901001651836e-01
+   23 -7.9174213877052146e-02 -6.2875806663683184e-02  7.0468389553018623e-02
+   24 -2.9597989772195521e-02  1.9091672222994871e-01 -7.9730945645722945e-02
+   25  5.6423745282354124e-02 -6.4609452383197569e-02  6.5504044877983475e-02
+   26 -3.5020899736745936e-02 -1.3423140162815500e-01  1.3923926318076926e-02
+   27 -4.1227240547854038e-02  2.1003029538655682e-01 -8.0241324887319457e-02
+   28  7.9405192117892806e-02 -9.2021040250254205e-02  7.0103551793884639e-02
+   29 -2.8376413316394705e-02 -1.1270986668936725e-01  5.8527210099402031e-03
+...
diff --git a/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml
new file mode 100644
index 0000000000..52fb0dd450
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml
@@ -0,0 +1,92 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 16
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: coul/long/dielectric 7.0
+pair_coeff: ! |
+  * *
+extract: ! |
+  cut_coul 0
+natoms: 29
+init_vdwl: 0
+init_coul: -14.7083948637962
+init_stress: ! |-
+  -4.4682508269949750e-01 -8.6047516792273226e-01 -6.4553822845944708e-01  1.0922781028842514e-01 -7.4123017150187639e-02  1.7858412765344514e-01
+init_forces: ! |2
+    1  4.0718629303545417e-02 -8.6848345072482007e-03  1.2223950255874087e-02
+    2 -1.7228790059020203e-03 -5.6139396158228994e-02 -2.6106974211598740e-02
+    3 -1.6299453906738564e-04 -1.6000675820772199e-03  6.5180434461624393e-04
+    4  3.8377477242138914e-04  6.3347869304757444e-04 -5.7533088290839026e-03
+    5 -7.6125430847795500e-03  1.2686934872739527e-02 -2.0153478530481024e-03
+    6  3.8469079778974721e-02 -6.5217837001378190e-02 -6.0006366076055834e-02
+    7 -7.7228837940251007e-03  7.3276071680954949e-03  7.0113285173821829e-02
+    8 -2.9689373387361249e-02  7.0304584111449783e-02  4.8930705184739083e-02
+    9  3.1439386239387052e-02 -9.6683921399452866e-02  2.4353520496461851e-02
+   10 -4.7620906912803074e-03  7.6119024857069402e-03 -4.7156599507792189e-03
+   11 -1.6681215502655784e-02  1.8797258567450001e-02 -1.2001962916228600e-02
+   12  5.3106686222648157e-02 -1.6172060907788301e-02  2.8869902168035012e-02
+   13 -3.3598200726315313e-03  2.1096486287416260e-03 -2.2262187405096292e-03
+   14 -2.0775061858630935e-02  8.5438679055167797e-03 -8.3516353465867246e-04
+   15  5.0159397668908118e-03 -1.7282027262685239e-03 -1.8726539463839696e-02
+   16 -1.4987375069672539e-02  5.2138193624810848e-03  3.9381960411477526e-02
+   17 -4.2162875036932647e-02  9.6684357122641090e-02 -1.2029503611875349e-01
+   18  1.3721995660096516e-02  1.0609242960150758e-01 -1.5675756704096369e-01
+   19  3.1573739741894577e-02 -1.9969735840308162e-02  9.9776249136363043e-02
+   20 -5.3229166775010925e-02 -8.0176579593933817e-02  7.7642933948796178e-02
+   21  3.6006059825720742e-02  9.1617292454743010e-02 -1.6995414461455080e-01
+   22  2.9437216651728701e-02 -1.5715329965787339e-02  1.1148655631599073e-01
+   23 -7.8603996380307795e-02 -6.2881183639271601e-02  7.0626713709282071e-02
+   24 -2.9177736919177188e-02  1.9056323899062622e-01 -7.9400803870844916e-02
+   25  5.5745168053398866e-02 -6.4691901344630195e-02  6.4895503807129745e-02
+   26 -3.4790087336250719e-02 -1.3383428087909088e-01  1.4124296970789499e-02
+   27 -4.0921791437594210e-02  2.0976461385522538e-01 -8.0511378552231033e-02
+   28  7.9094841692925605e-02 -9.1920737966984523e-02  7.0131188951262580e-02
+   29 -2.8350626818352681e-02 -1.1253496430752330e-01  6.0979008985069527e-03
+run_vdwl: 0
+run_coul: -14.717834907673769
+run_stress: ! |-
+  -4.4852039779927888e-01 -8.6065450321623260e-01 -6.4453713992355122e-01  1.0854804314076144e-01 -7.5571991730931154e-02  1.7722268826576132e-01
+run_forces: ! |2
+    1  4.0736628521230313e-02 -8.6547654533287149e-03  1.2288478820629799e-02
+    2 -1.8513991613052123e-03 -5.6185711375212923e-02 -2.6160612540236296e-02
+    3 -1.6447080669822618e-04 -1.6055851102309289e-03  6.5048400867261796e-04
+    4  4.0247975645484936e-04  6.3247288372521011e-04 -5.7657529806321110e-03
+    5 -7.5995742388226817e-03  1.2689743298797459e-02 -2.0266718929023856e-03
+    6  3.8393754662575760e-02 -6.5134683094689644e-02 -5.9880842512765250e-02
+    7 -7.6877886918894373e-03  7.2548677252569976e-03  6.9907685958524798e-02
+    8 -2.9533970702740747e-02  7.0233113588337642e-02  4.8956067847706120e-02
+    9  3.1396771688960518e-02 -9.6773345190941329e-02  2.4466213256827803e-02
+   10 -4.7690225276792349e-03  7.6052630149667519e-03 -4.7330532074229695e-03
+   11 -1.6678439647715954e-02  1.8807315842874456e-02 -1.1975746418129350e-02
+   12  5.3105417458152039e-02 -1.6147559896694735e-02  2.8915738640526080e-02
+   13 -3.3767965827751932e-03  2.0907733290088893e-03 -2.2311194293080337e-03
+   14 -2.0781188434689027e-02  8.5652842919134182e-03 -8.2493642991144332e-04
+   15  5.0465820851922846e-03 -1.7643242576956381e-03 -1.8783427500018771e-02
+   16 -1.5003817197243835e-02  5.2083078180583369e-03  3.9382238153523007e-02
+   17 -4.2185255608004735e-02  9.6842671020534940e-02 -1.2038011138082241e-01
+   18  1.2902796770694119e-02  1.0524772571815993e-01 -1.5602710279661905e-01
+   19  3.2199503093889435e-02 -1.9459534599638836e-02  9.9997352817517440e-02
+   20 -5.3015228248040398e-02 -7.9815730400043194e-02  7.6665376831517168e-02
+   21  3.6166184625483544e-02  9.1210563934803493e-02 -1.6989966047628491e-01
+   22  2.9864665426751754e-02 -1.5346328185442293e-02  1.1157902108122958e-01
+   23 -7.9174238360585653e-02 -6.2875810492694015e-02  7.0468389100587031e-02
+   24 -2.9597987505448745e-02  1.9091673407267659e-01 -7.9730917009396746e-02
+   25  5.6423750496706851e-02 -6.4609446175403873e-02  6.5504048625286360e-02
+   26 -3.5020905937028085e-02 -1.3423141168457395e-01  1.3923918284055540e-02
+   27 -4.1227230645270299e-02  2.1003030163502062e-01 -8.0241325665874122e-02
+   28  7.9405197583642145e-02 -9.2021039102542751e-02  7.0103557758053658e-02
+   29 -2.8376417873796106e-02 -1.1270986315500200e-01  5.8527090556668611e-03
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml
new file mode 100644
index 0000000000..55ac82e21d
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml
@@ -0,0 +1,94 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2e-13
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/cut/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.dielectric
+pair_style: lj/cut/coul/cut/dielectric 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 2
+natoms: 29
+init_vdwl: 749.2372261744107
+init_coul: -2.2172971529979915
+init_stress: ! |2-
+   2.1789192047888469e+03  2.1981451110187290e+03  4.6643993475530497e+03 -7.5957971667789900e+02  2.4613875798211151e+01  6.6657375281113514e+02
+init_forces: ! |2
+    1 -2.3294420995765872e+01  2.6994465150249829e+02  3.3273569913923376e+02
+    2  1.5829093411789319e+02  1.3021228374705882e+02 -1.8632945386356391e+02
+    3 -1.3528930717680649e+02 -3.8704463376732781e+02 -1.4568925612931545e+02
+    4 -7.8702130499372025e+00  2.1352282956040529e+00 -5.6008212380423972e+00
+    5 -2.5246099829977968e+00 -4.0398861854152157e+00  1.2151347148105136e+01
+    6 -8.3187159492168303e+02  9.6387646547301028e+02  1.1508584380475938e+03
+    7  5.8197696930560916e+01 -3.3607709058635970e+02 -1.7178948459687756e+03
+    8  1.4448420837926491e+02 -1.0920203343172346e+02  3.9994818672657021e+02
+    9  7.9188734867030234e+01  8.5174357785743453e+01  3.5035047470796894e+02
+   10  5.3118364541024414e+02 -6.1040251502641911e+02 -1.8356226038445442e+02
+   11 -2.3702102237609441e+00 -5.8881381286755046e+00 -9.6684629648574223e+00
+   12  1.7584727701368713e+01  1.0619811335621414e+01 -7.9033414578991836e+00
+   13  8.0919919905611462e+00 -3.2100099724374105e+00 -1.4911554671749166e-01
+   14 -3.4066383520829762e+00  6.9414041196824527e-01 -8.7509858912485736e+00
+   15 -2.0070909472290605e-01  8.4817754715280760e+00  2.9963654510440163e+00
+   16  4.6324502643372762e+02 -3.3088369250762952e+02 -1.1892543434700769e+03
+   17 -4.5338399021972424e+02  3.1564818799492878e+02  1.2057072634902349e+03
+   18  3.3072958725370257e-03  8.2686831829560201e-02 -1.4141521125196704e-01
+   19  2.8459875391372545e-02 -2.9094338388449888e-02  1.0007958562857909e-01
+   20 -6.1026908971505089e-02 -5.6297427422897783e-02  7.4437575547572160e-02
+   21 -7.1522837931185663e+01 -8.1589893899844739e+01  2.2571304904039144e+02
+   22 -1.0806236681683178e+02 -2.6175168695454843e+01 -1.6946188687048647e+02
+   23  1.7956661108786219e+02  1.0775461836960672e+02 -5.6231347196777250e+01
+   24  3.6549340495486632e+01 -2.1164434470324997e+02  1.1214205240399124e+02
+   25 -1.4845269285608160e+02  2.3853075761507686e+01 -1.2478778352905718e+02
+   26  1.1187525664619609e+02  1.8776504782676210e+02  1.2642307891010475e+01
+   27  5.1760890406149173e+01 -2.2686143761501393e+02  9.0772192790296970e+01
+   28 -1.8032886976019998e+02  7.7442061025399042e+01 -1.2199865251972031e+02
+   29  1.2858865665314352e+02  1.4941984445229608e+02  3.1232078244627552e+01
+run_vdwl: 719.4458960925226
+run_coul: -2.2156577501695
+run_stress: ! |2-
+   2.1325579099546162e+03  2.1540265268193689e+03  4.3966693260214452e+03 -7.3874465321305490e+02  4.1609142199223399e+01  6.2793323789270698e+02
+run_forces: ! |2
+    1 -2.0260531951381804e+01  2.6686052784433116e+02  3.2359555220480814e+02
+    2  1.5299170089009351e+02  1.2592759290794491e+02 -1.7964598235350664e+02
+    3 -1.3353652546725917e+02 -3.7923887988981301e+02 -1.4291784973471849e+02
+    4 -7.8366134415663895e+00  2.1278676750112937e+00 -5.5898964494329730e+00
+    5 -2.5083849916365812e+00 -4.0127357703699351e+00  1.2102205857291970e+01
+    6 -8.0678115807471670e+02  9.2159344278035815e+02  1.0270338070726250e+03
+    7  5.5774821870815444e+01 -3.1116354948428966e+02 -1.5746388509468688e+03
+    8  1.3450247100776051e+02 -1.0057564707130840e+02  3.8856072474290994e+02
+    9  7.6778366141014004e+01  8.2402096081899671e+01  3.3947310197303244e+02
+   10  5.2127425712041918e+02 -5.9919256607504383e+02 -1.8126358126168137e+02
+   11 -2.3745570686925803e+00 -5.8420113500500408e+00 -9.6144372705267589e+00
+   12  1.7561596535878479e+01  1.0613629923614488e+01 -8.0380519651317766e+00
+   13  8.0463786776931787e+00 -3.1758448811635676e+00 -1.4639227171188526e-01
+   14 -3.3631175465035383e+00  6.7273297497123064e-01 -8.6347855486297149e+00
+   15 -2.1870412271670844e-01  8.4996404149031815e+00  3.0200752209232498e+00
+   16  4.3474681501166117e+02 -3.1171887585935428e+02 -1.1134782385353265e+03
+   17 -4.2474141573792792e+02  2.9626134493330642e+02  1.1301272573095521e+03
+   18  2.3957681115096144e-03  8.2179971666255180e-02 -1.4027401818299437e-01
+   19  2.9063031074173674e-02 -2.8836609606349092e-02  1.0020420544989680e-01
+   20 -6.0775047707873134e-02 -5.6004629690699984e-02  7.3371184808290135e-02
+   21 -7.0448596189866336e+01 -7.9725267757565916e+01  2.2153177496901853e+02
+   22 -1.0636274410178511e+02 -2.5930893397513000e+01 -1.6634176391811641e+02
+   23  1.7679267525790843e+02  1.0564576591596762e+02 -5.5170103621208746e+01
+   24  3.8163479194199411e+01 -2.1006049447420966e+02  1.1256741714722961e+02
+   25 -1.4912825256676118e+02  2.3708553201270167e+01 -1.2542464198802914e+02
+   26  1.1093663251134454e+02  1.8632577272877964e+02  1.2853758609408283e+01
+   27  5.0752788066787673e+01 -2.2277623008397347e+02  8.8532781226689181e+01
+   28 -1.7686116000861398e+02  7.5939433036194600e+01 -1.1943685874340260e+02
+   29  1.2612909523237487e+02  1.4683725694373280e+02  3.0909676902728020e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml
new file mode 100644
index 0000000000..f22955f0fb
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml
@@ -0,0 +1,94 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 5e-14
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/debye/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+input_file: in.dielectric
+pair_style: lj/cut/coul/debye/dielectric 1.4 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 2
+natoms: 29
+init_vdwl: 749.2372261744107
+init_coul: -0.453841549211297
+init_stress: ! |2-
+   2.1790428027393882e+03  2.1985671135552925e+03  4.6649942248548887e+03 -7.5966836897522398e+02  2.4669597896455837e+01  6.6656388121858902e+02
+init_forces: ! |2
+    1 -2.3307229383266996e+01  2.6995776712265945e+02  3.3270161124718533e+02
+    2  1.5826349417165275e+02  1.3023112365488237e+02 -1.8627245039605054e+02
+    3 -1.3528920299182568e+02 -3.8704416579257901e+02 -1.4569003546603216e+02
+    4 -7.8705167734825743e+00  2.1360802287231948e+00 -5.5950662047806370e+00
+    5 -2.5184199182855949e+00 -4.0470424000266414e+00  1.2152507070255092e+01
+    6 -8.3188786389030179e+02  9.6391346618050454e+02  1.1508688957029192e+03
+    7  5.8200148523680333e+01 -3.3607938488629367e+02 -1.7179240970492883e+03
+    8  1.4450698429825641e+02 -1.0924757120516352e+02  3.9994374941876833e+02
+    9  7.9160005637673436e+01  8.5239895625877139e+01  3.5029842997040635e+02
+   10  5.3118609348470829e+02 -6.1040512321217750e+02 -1.8355942011460579e+02
+   11 -2.3569977435584697e+00 -5.9034417556285979e+00 -9.6617506857129154e+00
+   12  1.7536760274894299e+01  1.0631770975177549e+01 -7.9244108105262008e+00
+   13  8.0955062655249499e+00 -3.2075936227945925e+00 -1.4968728644508020e-01
+   14 -3.3898246634555722e+00  6.8826494283852357e-01 -8.7473430931886238e+00
+   15 -2.0401444076167513e-01  8.4808618305012260e+00  3.0091548053886652e+00
+   16  4.6325009608594650e+02 -3.3087110571702283e+02 -1.1892587958422396e+03
+   17 -4.5333769606790270e+02  3.1555453542829514e+02  1.2057891726204259e+03
+   18 -1.3113356669009686e-02  5.3131278982315577e-03 -9.5860868041130490e-02
+   19  4.3525005616197279e-02  1.9995225193793889e-02  7.7722754774731020e-02
+   20 -5.2117000417509170e-02 -6.0620666412504624e-02  5.6105318261131423e-02
+   21 -7.1530401630796788e+01 -8.1569781069296994e+01  2.2576552612751630e+02
+   22 -1.0805303505596230e+02 -2.6191731778096035e+01 -1.6949164436057049e+02
+   23  1.7957302207638850e+02  1.0777356501993265e+02 -5.6262495822096504e+01
+   24  3.6564206294440261e+01 -2.1169726480030889e+02  1.1211485024785971e+02
+   25 -1.4845227161458564e+02  2.3877504212907702e+01 -1.2479697980238090e+02
+   26  1.1187424329195983e+02  1.8780793785667282e+02  1.2656889827926859e+01
+   27  5.1790732915559545e+01 -2.2692432382662844e+02  9.0802827722164437e+01
+   28 -1.8034484450981202e+02  7.7484602679937353e+01 -1.2201795083491248e+02
+   29  1.2856273071478316e+02  1.4944646662042760e+02  3.1210545803020260e+01
+run_vdwl: 719.4454512689834
+run_coul: -0.4523971147852765
+run_stress: ! |2-
+   2.1326803818980484e+03  2.1544485300669253e+03  4.3972606339552049e+03 -7.3883316594752330e+02  4.1663294159898385e+01  6.2792364063903528e+02
+run_forces: ! |2
+    1 -2.0274215780044702e+01  2.6687309856417193e+02  3.2356233345725599e+02
+    2  1.5296509276086505e+02  1.2594701888239310e+02 -1.7958977746082724e+02
+    3 -1.3353643631635461e+02 -3.7923844065251450e+02 -1.4291860232396255e+02
+    4 -7.8368980095852887e+00  2.1286998947899232e+00 -5.5841216601346666e+00
+    5 -2.5021799738629249e+00 -4.0199000851740667e+00  1.2103336843159427e+01
+    6 -8.0679620992595130e+02  9.2162924992589387e+02  1.0270430648975223e+03
+    7  5.5777145289063959e+01 -3.1116547648946187e+02 -1.5746658117291361e+03
+    8  1.3452311370572608e+02 -1.0062025667445143e+02  3.8855428217701109e+02
+    9  7.6749746718599766e+01  8.2468560441180159e+01  3.3942206100249615e+02
+   10  5.2127731447063024e+02 -5.9919582177169434e+02 -1.8126092419658204e+02
+   11 -2.3613071952349625e+00 -5.8573604096643876e+00 -9.6076657998819410e+00
+   12  1.7513584089234932e+01  1.0625571456230373e+01 -8.0592569119631481e+00
+   13  8.0499029240931925e+00 -3.1734415316583364e+00 -1.4691186863171010e-01
+   14 -3.3461929782909210e+00  6.6684808204226864e-01 -8.6311436240637889e+00
+   15 -2.2200687594516827e-01  8.4987958613697607e+00  3.0329455695241143e+00
+   16  4.3475136279816758e+02 -3.1170569899728292e+02 -1.1134813344481831e+03
+   17 -4.2469445455853690e+02  2.9616683900897692e+02  1.1302079682990006e+03
+   18 -1.3816225483336542e-02  4.6132773686957092e-03 -9.5323836801513587e-02
+   19  4.3937450380342337e-02  2.0362298061827096e-02  7.7872174056515225e-02
+   20 -5.1827021353879843e-02 -6.0260400878327083e-02  5.5430288956599773e-02
+   21 -7.0456019835851336e+01 -7.9704677128320341e+01  2.2158319696585517e+02
+   22 -1.0635312013028287e+02 -2.5947608124953252e+01 -1.6637083302377721e+02
+   23  1.7679870234611414e+02  1.0566436183455650e+02 -5.5200949924275783e+01
+   24  3.8178905565980521e+01 -2.1011241275925656e+02  1.1254022939712873e+02
+   25 -1.4912778589827099e+02  2.3732897098033703e+01 -1.2543383922594604e+02
+   26  1.1093504056810859e+02  1.8636769189170676e+02  1.2868349520615510e+01
+   27  5.0781894030947456e+01 -2.2283867869321264e+02  8.8562633418380500e+01
+   28 -1.7687618782159447e+02  7.5981595077790985e+01 -1.1945539475239681e+02
+   29  1.2610291582873170e+02  1.4686383012395589e+02  3.0888186775600918e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml
new file mode 100644
index 0000000000..fa28fd5552
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml
@@ -0,0 +1,99 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 7.5e-14
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: lj/cut/coul/long/dielectric 7.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2383389865666
+init_coul: -14.708394739954706
+init_stress: ! |2-
+   2.1789400433718447e+03  2.1980397146355758e+03  4.6647550140640560e+03 -7.5945564545716536e+02  2.4676533122150420e+01  6.6669814022299647e+02
+init_forces: ! |2
+    1 -2.3292588777246699e+01  2.6993731751639575e+02  3.3274039468449547e+02
+    2  1.5828382345778670e+02  1.3019394915153933e+02 -1.8632293060130323e+02
+    3 -1.3528920043365289e+02 -3.8704473357812083e+02 -1.4568913245829896e+02
+    4 -7.8707258926496371e+00  2.1356853425672426e+00 -5.6012065281215877e+00
+    5 -2.5252882625587918e+00 -4.0394641299237755e+00  1.2150688705246949e+01
+    6 -8.3186819214950128e+02  9.6387643956118279e+02  1.1508501455609867e+03
+    7  5.8195693198998470e+01 -3.3608280861184761e+02 -1.7178924873647909e+03
+    8  1.4448423706932473e+02 -1.0920445594263727e+02  3.9995487356489110e+02
+    9  7.9188384669439429e+01  8.5176325867131766e+01  3.5034611049825986e+02
+   10  5.3118399010135454e+02 -6.1040229655343046e+02 -1.8356344259681435e+02
+   11 -2.3696975283542692e+00 -5.8889777298152950e+00 -9.6710851142335130e+00
+   12  1.7580386617310278e+01  1.0617043932432946e+01 -7.8966628005662063e+00
+   13  8.0952875004741713e+00 -3.2076956388794771e+00 -1.5119427465839053e-01
+   14 -3.4060413039933826e+00  6.9491068735290962e-01 -8.7515604769903650e+00
+   15 -1.9952806290214026e-01  8.4828943055508343e+00  2.9944309448884558e+00
+   16  4.6324832731597348e+02 -3.3087210296838902e+02 -1.1892636352561592e+03
+   17 -4.5338538347902175e+02  3.1563966405246697e+02  1.2057220465214600e+03
+   18 -5.2181646965579580e-03  7.2889108135111375e-02 -1.2575414103528226e-01
+   19  3.1885449830491651e-02 -2.0200369715920357e-02  1.0151604330717051e-01
+   20 -5.4227564612496372e-02 -8.1200892813159078e-02  7.7999549632297133e-02
+   21 -7.1530066940430387e+01 -8.1524297267480222e+01  2.2572576371085461e+02
+   22 -1.0805897042584476e+02 -2.6209514775693375e+01 -1.6946764196296860e+02
+   23  1.7956604021794868e+02  1.0775814198609325e+02 -5.6235188692037731e+01
+   24  3.6562250499395432e+01 -2.1162539164274028e+02  1.1210369259577286e+02
+   25 -1.4845921552132396e+02  2.3842437462573887e+01 -1.2479151143350711e+02
+   26  1.1187655655909522e+02  1.8776400665741829e+02  1.2664270889986156e+01
+   27  5.1769276885815401e+01 -2.2684533981674861e+02  9.0768849190625190e+01
+   28 -1.8033407202947618e+02  7.7442136418510415e+01 -1.2199948575756908e+02
+   29  1.2858227699351801e+02  1.4941463786888403e+02  3.1222136998646921e+01
+run_vdwl: 719.4470396574956
+run_coul: -14.67912401921343
+run_stress: ! |2-
+   2.1325789705936336e+03  2.1539215471342850e+03  4.3970250900481115e+03 -7.3862011690601435e+02  4.1671588676557725e+01  6.2805766457360482e+02
+run_forces: ! |2
+    1 -2.0258938197728771e+01  2.6685302382619051e+02  3.2360054172956171e+02
+    2  1.5298485030216648e+02  1.2590948224095322e+02 -1.7963975334499048e+02
+    3 -1.3353643323176092e+02 -3.7923901926316040e+02 -1.4291774890960681e+02
+    4 -7.8371262051092128e+00  2.1283292383076589e+00 -5.5902729529350488e+00
+    5 -2.5090642501108640e+00 -4.0123086247817454e+00  1.2101553457185680e+01
+    6 -8.0677766523563184e+02  9.2159348263532399e+02  1.0270260513196306e+03
+    7  5.5772827534120694e+01 -3.1116938788593848e+02 -1.5746369448315863e+03
+    8  1.3450232209337696e+02 -1.0057806662816827e+02  3.8856713733767839e+02
+    9  7.6778060863082956e+01  8.2404145440177558e+01  3.3946895185311439e+02
+   10  5.2127459557471423e+02 -5.9919234052314641e+02 -1.8126477427140244e+02
+   11 -2.3740416984708759e+00 -5.8428481893634903e+00 -9.6170505448708301e+00
+   12  1.7557252327885823e+01  1.0610854380199145e+01 -8.0313977859781200e+00
+   13  8.0496743297627571e+00 -3.1735284757334794e+00 -1.4846450961086299e-01
+   14 -3.3625160304324582e+00  6.7350505846971664e-01 -8.6353531133002015e+00
+   15 -2.1752112674649707e-01  8.5007654254896448e+00  3.0181471530447892e+00
+   16  4.3474993894718540e+02 -3.1170709645537937e+02 -1.1134870101938732e+03
+   17 -4.2474261479457329e+02  2.9625260630103446e+02  1.1301415222394667e+03
+   18 -6.1427631298689514e-03  7.2309926105250472e-02 -1.2469330083238638e-01
+   19  3.2490701194955465e-02 -1.9907023820765504e-02  1.0164789643354502e-01
+   20 -5.3969093574384938e-02 -8.0876889094963364e-02  7.6947836617562965e-02
+   21 -7.0456070354596733e+01 -7.9659576371915861e+01  2.2154428937656849e+02
+   22 -1.0635918930545733e+02 -2.5965331729225522e+01 -1.6634729564809081e+02
+   23  1.7679221913081423e+02  1.0564927745975157e+02 -5.5173971454399108e+01
+   24  3.8176328121684520e+01 -2.1004160710920615e+02  1.1252900702448888e+02
+   25 -1.4913476641059617e+02  2.3697881643181784e+01 -1.2542833688951691e+02
+   26  1.1093797786206611e+02  1.8632482151937535e+02  1.2875773953575896e+01
+   27  5.0760936952120659e+01 -2.2276035690232783e+02  8.8529337501815661e+01
+   28 -1.7686630128191297e+02  7.5939482546377860e+01 -1.1943762330584524e+02
+   29  1.2612288523965614e+02  1.4683228443032482e+02  3.0899782377657353e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml
new file mode 100644
index 0000000000..6b55c8783b
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml
@@ -0,0 +1,100 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 7.5e-14
+skip_tests: gpu single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/msm/dielectric
+  kspace msm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style msm/dielectric 1.0e-4
+  kspace_modify compute no
+  kspace_modify cutoff/adjust no
+  kspace_modify pressure/scalar no # required for OPENMP with msm
+input_file: in.dielectric
+pair_style: lj/cut/coul/msm/dielectric 12.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2346094132243
+init_coul: -14.706914690233697
+init_stress: ! |2-
+   2.1789604565899708e+03  2.1980919499627157e+03  4.6646477918383953e+03 -7.5946835675893374e+02  2.4645973885972793e+01  6.6671172171793467e+02
+init_forces: ! |2
+    1 -2.3293036641030355e+01  2.6994009662099148e+02  3.3273967774089687e+02
+    2  1.5828456542677557e+02  1.3019548569092080e+02 -1.8632394391624678e+02
+    3 -1.3528921535432082e+02 -3.8704476642707192e+02 -1.4568910938104852e+02
+    4 -7.8705035139322028e+00  2.1357641362367263e+00 -5.6014092669594930e+00
+    5 -2.5250472889025550e+00 -4.0393516627803647e+00  1.2150486457500186e+01
+    6 -8.3187230098523503e+02  9.6388086605030389e+02  1.1508506584731485e+03
+    7  5.8196884510589427e+01 -3.3608073012979708e+02 -1.7178868201443331e+03
+    8  1.4448389596053133e+02 -1.0920570166733745e+02  3.9995621847796008e+02
+    9  7.9188699241062736e+01  8.5177111012279312e+01  3.5034562649693140e+02
+   10  5.3118399250392281e+02 -6.1040215396812312e+02 -1.8356362466879733e+02
+   11 -2.3697058764639078e+00 -5.8877169062134147e+00 -9.6702571849839636e+00
+   12  1.7582506509067979e+01  1.0618105511460486e+01 -7.8977947656224758e+00
+   13  8.0956796305938372e+00 -3.2082645570642891e+00 -1.5236046523765348e-01
+   14 -3.4058927035701734e+00  6.9467407739447773e-01 -8.7527965850433880e+00
+   15 -2.0005600809383203e-01  8.4825472107151985e+00  2.9946212467959565e+00
+   16  4.6324840415926536e+02 -3.3088147583766482e+02 -1.1892638227685079e+03
+   17 -4.5338585460625217e+02  3.1564547162221999e+02  1.2057149629960950e+03
+   18 -4.8129988012991900e-03  7.3419971596388647e-02 -1.2607053859343545e-01
+   19  3.2422316673388490e-02 -2.4550051342793772e-02  1.1015337299168851e-01
+   20 -5.5411270510277409e-02 -8.0425460050698783e-02  8.2992024270809886e-02
+   21 -7.1531046389848413e+01 -8.1526491432387999e+01  2.2572505902685663e+02
+   22 -1.0805834012776086e+02 -2.6208165313075508e+01 -1.6946707766785840e+02
+   23  1.7957061917272105e+02  1.0775550973856708e+02 -5.6237134917050376e+01
+   24  3.6561493769188367e+01 -2.1162957183894034e+02  1.1208727707239673e+02
+   25 -1.4845889430693984e+02  2.3845217449962778e+01 -1.2479232890089845e+02
+   26  1.1187456904656550e+02  1.8777035612647003e+02  1.2671235027942247e+01
+   27  5.1766360532432749e+01 -2.2685224279375160e+02  9.0770717133395550e+01
+   28 -1.8033164344153488e+02  7.7445219361580357e+01 -1.2200009551333871e+02
+   29  1.2858166873380662e+02  1.4941176346490306e+02  3.1224961137337743e+01
+run_vdwl: 719.4432950773695
+run_coul: -14.677691617615784
+run_stress: ! |2-
+   2.1325991142348348e+03  2.1539735638063876e+03  4.3969179363860712e+03 -7.3863283556009901e+02  4.1641056200069123e+01  6.2807144554279864e+02
+run_forces: ! |2
+    1 -2.0259372193237134e+01  2.6685579767770241e+02  3.2359978985813552e+02
+    2  1.5298556885115576e+02  1.2591099934752508e+02 -1.7964073866086045e+02
+    3 -1.3353644240364554e+02 -3.7923903213676681e+02 -1.4291771687204826e+02
+    4 -7.8369034937850675e+00  2.1284078596321256e+00 -5.5904763233470813e+00
+    5 -2.5088230191025844e+00 -4.0121964594782575e+00  1.2101351741297592e+01
+    6 -8.0678164265946748e+02  9.2159782927102071e+02  1.0270267702007970e+03
+    7  5.5774033151878001e+01 -3.1116735778243350e+02 -1.5746314175305761e+03
+    8  1.3450184115208577e+02 -1.0057921475070130e+02  3.8856838036119638e+02
+    9  7.6778382498110702e+01  8.2404936007622837e+01  3.3946848612116048e+02
+   10  5.2127460705817282e+02 -5.9919220252394086e+02 -1.8126495804928632e+02
+   11 -2.3740506081122841e+00 -5.8415880007895886e+00 -9.6162248866147202e+00
+   12  1.7559371666403866e+01  1.0611915175342791e+01 -8.0325280446635485e+00
+   13  8.0500651521486510e+00 -3.1740967624734027e+00 -1.4963050767915292e-01
+   14 -3.3623679931319934e+00  6.7326917821660281e-01 -8.6365868360310145e+00
+   15 -2.1804972935988984e-01  8.5004171158236801e+00  3.0183377604151946e+00
+   16  4.3475002943140947e+02 -3.1171650065247678e+02 -1.1134872286050906e+03
+   17 -4.2474310192976344e+02  2.9625845892216392e+02  1.1301344641955479e+03
+   18 -5.7403500992621497e-03  7.2867299983148642e-02 -1.2500475633838962e-01
+   19  3.3031570306363021e-02 -2.4267485367431035e-02  1.1030106495096756e-01
+   20 -5.5154232028042781e-02 -8.0110718379824988e-02  8.1947950864130883e-02
+   21 -7.0456973976990469e+01 -7.9661744076563252e+01  2.2154359498828552e+02
+   22 -1.0635857296524016e+02 -2.5963969377719572e+01 -1.6634675906299137e+02
+   23  1.7679671283800002e+02  1.0564661923217321e+02 -5.5175893435233853e+01
+   24  3.8175685911570667e+01 -2.1004568778654189e+02  1.1251257630301822e+02
+   25 -1.4913447507852914e+02  2.3700681261903114e+01 -1.2542917171119228e+02
+   26  1.1093591179069897e+02  1.8633104988954790e+02  1.2882757054833309e+01
+   27  5.0758010048025099e+01 -2.2276726957704437e+02  8.8531205095649199e+01
+   28 -1.7686386906616417e+02  7.5942572494714980e+01 -1.1943823631291974e+02
+   29  1.2612228857869039e+02  1.4682941735730432e+02  3.0902608898722431e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml
new file mode 100644
index 0000000000..043097bc32
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml
@@ -0,0 +1,99 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 7.5e-14
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/cut/coul/long/dielectric
+  kspace pppm/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 16
+  kspace_style pppm/dielectric 1.0e-6
+  kspace_modify gewald 0.2
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: lj/cut/coul/long/dielectric 7.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2383389865666
+init_coul: -14.7083948637962
+init_stress: ! |2-
+   2.1789400432906150e+03  2.1980397145598195e+03  4.6647550140877756e+03 -7.5945564550748588e+02  2.4676533203856106e+01  6.6669814017620774e+02
+init_forces: ! |2
+    1 -2.3292588765734763e+01  2.6993731748791504e+02  3.3274039467117694e+02
+    2  1.5828382346796397e+02  1.3019394917381771e+02 -1.8632293062116526e+02
+    3 -1.3528920043525699e+02 -3.8704473357547846e+02 -1.4568913245675679e+02
+    4 -7.8707258958009954e+00  2.1356853412282484e+00 -5.6012065273583236e+00
+    5 -2.5252882698123909e+00 -4.0394641331885479e+00  1.2150688710130748e+01
+    6 -8.3186819215268474e+02  9.6387643957823877e+02  1.1508501455545584e+03
+    7  5.8195693181854310e+01 -3.3608280861428182e+02 -1.7178924873749020e+03
+    8  1.4448423708954735e+02 -1.0920445594079295e+02  3.9995487355847928e+02
+    9  7.9188384669348409e+01  8.5176325862687023e+01  3.5034611050507141e+02
+   10  5.3118399010037786e+02 -6.1040229656333452e+02 -1.8356344258627107e+02
+   11 -2.3696975340744162e+00 -5.8889777265602286e+00 -9.6710851175851662e+00
+   12  1.7580386617568756e+01  1.0617043926306215e+01 -7.8966627866879486e+00
+   13  8.0952875031972766e+00 -3.2076956361874518e+00 -1.5119427669439750e-01
+   14 -3.4060413075628424e+00  6.9491069223925683e-01 -8.7515604784427357e+00
+   15 -1.9952806080766042e-01  8.4828943098074543e+00  2.9944309411228849e+00
+   16  4.6324832731175889e+02 -3.3087210295565546e+02 -1.1892636352567051e+03
+   17 -4.5338538348127810e+02  3.1563966403480572e+02  1.2057220465404623e+03
+   18 -5.2181725365788969e-03  7.2889096961409425e-02 -1.2575412007030390e-01
+   19  3.1885458987952850e-02 -2.0200357660708088e-02  1.0151603957996415e-01
+   20 -5.4227575573511856e-02 -8.1200898711079758e-02  7.7999547088557969e-02
+   21 -7.1530066928876678e+01 -8.1524297274911603e+01  2.2572576369614163e+02
+   22 -1.0805897041800637e+02 -2.6209514766279671e+01 -1.6946764195266354e+02
+   23  1.7956604019880396e+02  1.0775814198354502e+02 -5.6235188691393731e+01
+   24  3.6562250504145240e+01 -2.1162539163697124e+02  1.1210369261838107e+02
+   25 -1.4845921551709685e+02  2.3842437464962465e+01 -1.2479151143681214e+02
+   26  1.1187655654998798e+02  1.8776400664585410e+02  1.2664270876894689e+01
+   27  5.1769276897943115e+01 -2.2684533981111593e+02  9.0768849190027851e+01
+   28 -1.8033407202439554e+02  7.7442136419894737e+01 -1.2199948575206730e+02
+   29  1.2858227698801358e+02  1.4941463787286654e+02  3.1222136986460132e+01
+run_vdwl: 719.4470396574953
+run_coul: -14.679124253243254
+run_stress: ! |2-
+   2.1325789704593126e+03  2.1539215469678197e+03  4.3970250900325655e+03 -7.3862011690475742e+02  4.1671588718551654e+01  6.2805766449371913e+02
+run_forces: ! |2
+    1 -2.0258938181153660e+01  2.6685302378855795e+02  3.2360054172735954e+02
+    2  1.5298485031190913e+02  1.2590948226081667e+02 -1.7963975335757499e+02
+    3 -1.3353643323287460e+02 -3.7923901926033227e+02 -1.4291774890822694e+02
+    4 -7.8371262083074544e+00  2.1283292379226557e+00 -5.5902729514655007e+00
+    5 -2.5090642557205660e+00 -4.0123086278690421e+00  1.2101553460860075e+01
+    6 -8.0677766523947253e+02  9.2159348264823223e+02  1.0270260513102028e+03
+    7  5.5772827534043152e+01 -3.1116938788216396e+02 -1.5746369448431726e+03
+    8  1.3450232211517186e+02 -1.0057806663099079e+02  3.8856713734444173e+02
+    9  7.6778060855709768e+01  8.2404145437825520e+01  3.3946895186015166e+02
+   10  5.2127459557538145e+02 -5.9919234053461764e+02 -1.8126477426317228e+02
+   11 -2.3740417043436124e+00 -5.8428481849852707e+00 -9.6170505494386997e+00
+   12  1.7557252325475982e+01  1.0610854376978708e+01 -8.0313977779400414e+00
+   13  8.0496743340217787e+00 -3.1735284732734690e+00 -1.4846451288291188e-01
+   14 -3.3625160323768650e+00  6.7350506241206365e-01 -8.6353531159274475e+00
+   15 -2.1752112634679505e-01  8.5007654295399746e+00  3.0181471491148644e+00
+   16  4.3474993892613918e+02 -3.1170709642929285e+02 -1.1134870101998849e+03
+   17 -4.2474261478600022e+02  2.9625260628935746e+02  1.1301415222570972e+03
+   18 -6.1427733453667211e-03  7.2309912305671076e-02 -1.2469328586456262e-01
+   19  3.2490708287754820e-02 -1.9907013549971677e-02  1.0164789826365245e-01
+   20 -5.3969100158168110e-02 -8.0876892345253762e-02  7.6947829003897669e-02
+   21 -7.0456070347078210e+01 -7.9659576377389470e+01  2.2154428936791317e+02
+   22 -1.0635918929421609e+02 -2.5965331718874261e+01 -1.6634729563560069e+02
+   23  1.7679221910769232e+02  1.0564927745679336e+02 -5.5173971453804469e+01
+   24  3.8176328119144245e+01 -2.1004160711351972e+02  1.1252900703487416e+02
+   25 -1.4913476640669779e+02  2.3697881646697873e+01 -1.2542833689482558e+02
+   26  1.1093797785641119e+02  1.8632482150987437e+02  1.2875773942408888e+01
+   27  5.0760936957614206e+01 -2.2276035690123251e+02  8.8529337503971931e+01
+   28 -1.7686630127361011e+02  7.5939482549756050e+01 -1.1943762330290049e+02
+   29  1.2612288523470006e+02  1.4683228443336608e+02  3.0899782367019007e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml
new file mode 100644
index 0000000000..bd212f4cb1
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml
@@ -0,0 +1,102 @@
+---
+lammps_version: 3 Aug 2022
+date_generated: Thu Sep  8 21:41:39 2022
+epsilon: 2.5e-09
+skip_tests: single
+prerequisites: ! |
+  atom dielectric
+  pair lj/long/coul/long/dielectric
+  kspace pppm/disp/dielectric
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  pair_modify table/disp 0
+  kspace_style pppm/disp/dielectric 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify force/disp/real  0.001
+  kspace_modify force/disp/kspace 0.005
+  kspace_modify compute no
+input_file: in.dielectric
+pair_style: lj/long/coul/long/dielectric long long 8.0
+pair_coeff: ! |
+  1 1  0.02   2.5
+  2 2  0.005  1.0
+  2 4  0.005  0.5
+  3 3  0.02   3.2
+  4 4  0.015  3.1
+  5 5  0.015  3.1
+extract: ! |
+  epsilon 2
+  sigma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.2372263849394
+init_coul: -12.764472354523122
+init_stress: ! |2-
+   2.1789896124191409e+03  2.1981506635268597e+03  4.6647256305144138e+03 -7.5948722849527928e+02  2.4637932651156468e+01  6.6668896399382447e+02
+init_forces: ! |2
+    1 -2.3286174143980553e+01  2.6993893821321313e+02  3.3273369487474804e+02
+    2  1.5828133163638364e+02  1.3019983831998124e+02 -1.8631981366975324e+02
+    3 -1.3528879928889739e+02 -3.8704459199964435e+02 -1.4568952254606154e+02
+    4 -7.8725216791087202e+00  2.1353639321886426e+00 -5.5996517772648398e+00
+    5 -2.5270767162674161e+00 -4.0406072393760333e+00  1.2151492124002500e+01
+    6 -8.3188058140463954e+02  9.6387411657094094e+02  1.1508655167786710e+03
+    7  5.8201968572218199e+01 -3.3607463300397569e+02 -1.7178961567702568e+03
+    8  1.4448664584801398e+02 -1.0919588617440031e+02  3.9994713347571548e+02
+    9  7.9185218666034203e+01  8.5171943342215087e+01  3.5034639142939920e+02
+   10  5.3118452816660954e+02 -6.1040376452919065e+02 -1.8356281990943322e+02
+   11 -2.3686858863408191e+00 -5.8898940148850487e+00 -9.6688794102806366e+00
+   12  1.7576908939234539e+01  1.0624730172398207e+01 -7.9005863300595145e+00
+   13  8.0973592781106607e+00 -3.2099461247144938e+00 -1.5205639881972763e-01
+   14 -3.4036114754517417e+00  6.9256385245433427e-01 -8.7523895067493704e+00
+   15 -1.9838785839976880e-01  8.4811355785466347e+00  2.9955798222407606e+00
+   16  4.6325052415452609e+02 -3.3088620197486028e+02 -1.1892696266455252e+03
+   17 -4.5338533090950523e+02  3.1565027690762309e+02  1.2057268653197470e+03
+   18 -1.2374146467945003e-02  5.0073709650900328e-02 -1.0609803472411003e-01
+   19  3.4925503806596245e-02 -1.2780723404912769e-02  9.7753529758476301e-02
+   20 -5.1651694671945927e-02 -7.0354643516235618e-02  7.2110190194190821e-02
+   21 -7.1533097401264698e+01 -8.1539714651455853e+01  2.2574085767945007e+02
+   22 -1.0805687633419996e+02 -2.6203694278676625e+01 -1.6947622336778193e+02
+   23  1.7957295281239305e+02  1.0776197954082350e+02 -5.6245239243180713e+01
+   24  3.6564163444481601e+01 -2.1165662588485623e+02  1.1209579542005619e+02
+   25 -1.4846188055766922e+02  2.3856102627265713e+01 -1.2479708577213361e+02
+   26  1.1187590940118515e+02  1.8778521419451323e+02  1.2667708174230883e+01
+   27  5.1775264052549062e+01 -2.2688020067700194e+02  9.0785175512857407e+01
+   28 -1.8033786288346673e+02  7.7460473243539269e+01 -1.2200797020049274e+02
+   29  1.2857721190478520e+02  1.4942614571460496e+02  3.1218045251445680e+01
+run_vdwl: 719.4456731444792
+run_coul: -12.735380452239427
+run_stress: ! |2-
+   2.1326277434189606e+03  2.1540319211274309e+03  4.3969941693404471e+03 -7.3865219002148024e+02  4.1632846446226282e+01  6.2804820439446110e+02
+run_forces: ! |2
+    1 -2.0252579201884870e+01  2.6685458181423871e+02  3.2359388407993112e+02
+    2  1.5298241409528828e+02  1.2591543640824665e+02 -1.7963667094402959e+02
+    3 -1.3353603656118571e+02 -3.7923886687281498e+02 -1.4291812947798795e+02
+    4 -7.8389214359971531e+00  2.1280125500685174e+00 -5.5887048693080867e+00
+    5 -2.5108529039248131e+00 -4.0134453944915096e+00  1.2102355523523880e+01
+    6 -8.0679028747897564e+02  9.2159111835187480e+02  1.0270407076371475e+03
+    7  5.5779147495124910e+01 -3.1116108144509832e+02 -1.5746399501309934e+03
+    8  1.3450499468982719e+02 -1.0056967489512954e+02  3.8855934583308238e+02
+    9  7.6774861780621663e+01  8.2399790304301817e+01  3.3946923108359323e+02
+   10  5.2127507824738632e+02 -5.9919375415095578e+02 -1.8126411002329547e+02
+   11 -2.3730241143161583e+00 -5.8437712780828166e+00 -9.6148365370656634e+00
+   12  1.7553761950433664e+01  1.0618527650868131e+01 -8.0353575511725133e+00
+   13  8.0517481168008871e+00 -3.1757790200037084e+00 -1.4931726529049863e-01
+   14 -3.3600804083765969e+00  6.7115990920333168e-01 -8.6361682069471062e+00
+   15 -2.1638368437397651e-01  8.4990156871977796e+00  3.0193112282013752e+00
+   16  4.3475198408547567e+02 -3.1172110706811338e+02 -1.1134925068040991e+03
+   17 -4.2474237904604553e+02  2.9626311496048527e+02  1.1301458844348390e+03
+   18 -1.3340771288180796e-02  4.9378733726348982e-02 -1.0519157371922092e-01
+   19  3.5546988948818373e-02 -1.2428537986927182e-02  9.7968724837689675e-02
+   20 -5.1366113903541490e-02 -6.9980325983148989e-02  7.1132663248924213e-02
+   21 -7.0458946230165608e+01 -7.9674807338044729e+01  2.2155913668685426e+02
+   22 -1.0635699213251399e+02 -2.5959515545052327e+01 -1.6635573249316354e+02
+   23  1.7679885317690923e+02  1.0565294621165062e+02 -5.5183923226957759e+01
+   24  3.8178454131941301e+01 -2.1007236065687607e+02  1.1252105934035761e+02
+   25 -1.4913731726137928e+02  2.3711543343824502e+01 -1.2543384298894884e+02
+   26  1.1093701334769246e+02  1.8634553167766845e+02  1.2879180727949606e+01
+   27  5.0766748013841763e+01 -2.2279500870258624e+02  8.8545430125882177e+01
+   28 -1.7686973159396905e+02  7.5957723646528365e+01 -1.1944584241209154e+02
+   29  1.2611763281800827e+02  1.4684369998133576e+02  3.0895656415621641e+01
+...
diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index c712ffd763..4b726bb030 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -2123,7 +2123,7 @@ TEST_F(AtomStyleTest, body_nparticle)
                              "12.0 0.0 12.0 0.0 0.0 0.0\n"
                              "0.0 1.0 0.0\n"
                              "0.0 -3.0 0.0\n";
-    FILE *fp = fopen("input_atom_styles.data", "w");
+    FILE *fp               = fopen("input_atom_styles.data", "w");
     fputs(data_file, fp);
     fclose(fp);
     BEGIN_HIDE_OUTPUT();
@@ -4889,16 +4889,26 @@ TEST_F(AtomStyleTest, oxdna)
     command("set atom 8 shape 1.173984503142341 1.173984503142341 1.173984503142341");
     command("set atom 9 shape 1.173984503142341 1.173984503142341 1.173984503142341");
     command("set atom 10 shape 1.173984503142341 1.173984503142341 1.173984503142341");
-    command("set atom 1 quat 0.120438343611269 -0.970540441176996 0.208676441957758 16.990727782866998");
-    command("set atom 2 quat 0.122039415796829 -0.068232256412985 0.990177125658213 40.001729435287870");
-    command("set atom 3 quat 0.052760168698289 0.030943512185297 0.998127679033382 69.627682451632380");
-    command("set atom 4 quat -0.037622918613871 0.030623545471522 0.998822664169035 97.038820280300570");
-    command("set atom 5 quat 0.055056042946138 0.077631917807377 0.995460756369964 137.7813218321917");
-    command("set atom 6 quat 0.931128471673637 -0.355724722922553 -0.080372201291206 166.2836226291888");
-    command("set atom 7 quat 0.753526078198930 -0.648440397941919 0.108275111595674 200.6802564250672");
-    command("set atom 8 quat 0.553942138074214 -0.829580511279186 0.070315595507185 192.0355407659524");
-    command("set atom 9 quat -0.373540155765431 0.913070802138105 -0.163613759548524 171.0789308260751");
-    command("set atom 10 quat 0.027515673832457 0.998248649922676 -0.052369080773879 161.2621224558284");
+    command("set atom 1 quat 0.120438343611269 -0.970540441176996 0.208676441957758 "
+            "16.990727782866998");
+    command("set atom 2 quat 0.122039415796829 -0.068232256412985 0.990177125658213 "
+            "40.001729435287870");
+    command(
+        "set atom 3 quat 0.052760168698289 0.030943512185297 0.998127679033382 69.627682451632380");
+    command("set atom 4 quat -0.037622918613871 0.030623545471522 0.998822664169035 "
+            "97.038820280300570");
+    command(
+        "set atom 5 quat 0.055056042946138 0.077631917807377 0.995460756369964 137.7813218321917");
+    command("set atom 6 quat 0.931128471673637 -0.355724722922553 -0.080372201291206 "
+            "166.2836226291888");
+    command(
+        "set atom 7 quat 0.753526078198930 -0.648440397941919 0.108275111595674 200.6802564250672");
+    command(
+        "set atom 8 quat 0.553942138074214 -0.829580511279186 0.070315595507185 192.0355407659524");
+    command("set atom 9 quat -0.373540155765431 0.913070802138105 -0.163613759548524 "
+            "171.0789308260751");
+    command("set atom 10 quat 0.027515673832457 0.998248649922676 -0.052369080773879 "
+            "161.2621224558284");
     command("bond_style oxdna2/fene");
     command("bond_coeff * 2.0 0.25 0.7564");
     command("special_bonds lj 0 1 1");
@@ -4910,14 +4920,24 @@ TEST_F(AtomStyleTest, oxdna)
     command("create_bonds single/bond 1 7 8");
     command("create_bonds single/bond 1 8 9");
     command("create_bonds single/bond 1 9 10");
-    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh");
+    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk "
+            "oxdna2/coaxstk oxdna2/dh");
     command("pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32");
-    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
-    command("pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
-    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
+    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 "
+            "0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
+    command(
+        "pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 "
+            "1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
+    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 "
+            "0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
     command("pair_coeff * * oxdna2/dh 0.1 0.2 0.815");
     END_HIDE_OUTPUT();
 
@@ -4974,14 +4994,24 @@ TEST_F(AtomStyleTest, oxdna)
     command("bond_style oxdna2/fene");
     command("bond_coeff * 2.0 0.25 0.7564");
     command("special_bonds lj 0 1 1");
-    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh");
+    command("pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk "
+            "oxdna2/coaxstk oxdna2/dh");
     command("pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32");
-    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
-    command("pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
-    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
-    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
+    command("pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.75 1.3 0 0.8 "
+            "0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65");
+    command(
+        "pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command(
+        "pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 "
+        "0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45");
+    command("pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 "
+            "1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68");
+    command("pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 "
+            "0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793");
     command("pair_coeff * * oxdna2/dh 0.1 0.2 0.815");
 
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 12dd8bee8a..683578d04f 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -21,7 +21,9 @@
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
+#include <fstream>
 #include <string>
+#include <vector>
 
 using ::testing::Eq;
 
@@ -108,6 +110,22 @@ public:
         END_HIDE_OUTPUT();
         return fmt::format("{}.txt", binary_file);
     }
+
+    std::vector<std::string> extract_items(const std::string &file, const std::string &item)
+    {
+        std::string match = fmt::format("^ITEM: {}$", item);
+        std::vector<std::string> values;
+
+        std::ifstream dump(file);
+        for (std::string buffer; std::getline(dump, buffer); /* */) {
+            buffer = utils::trim(buffer);
+            if (utils::strmatch(buffer, match)) {
+                std::getline(dump, buffer);
+                values.push_back(buffer);
+            }
+        }
+        return values;
+    }
 };
 
 TEST_F(DumpAtomTest, run0)
@@ -680,8 +698,264 @@ TEST_F(DumpAtomTest, binary_write_dump)
     delete_file(reference);
     delete_file(dump_file);
 }
+
+TEST_F(DumpAtomTest, frequency)
+{
+    auto dump_file = dump_filename("frequency");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 5 " + dump_file);
+    command("run 15 post no");
+    command("run 12 post no");
+    END_HIDE_OUTPUT();
+
+    // NOTE: must reset to current timestep (27) to avoid unexpected issues with following
+    TEST_FAILURE(".*ERROR: Cannot reset timestep with active dump - must undump first.*",
+                 command("reset_timestep 27"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("run 3 post no");
+    command("undump id");
+    command("reset_timestep 5");
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id append yes");
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "5", "10", "15", "20", "25", "30", "10", "20"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 10");
+    command("dump id all atom 10 " + dump_file);
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"10", "20", "30"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 0");
+    command("dump id all atom 10 " + dump_file);
+    command("minimize 0.0 0.0 15 30");
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "10", "15", "20", "30"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
 }
 
+//-------------------------------------------------------------------------------------------------
+// dump_modify
+//-------------------------------------------------------------------------------------------------
+
+TEST_F(DumpAtomTest, delay)
+{
+    auto dump_file = dump_filename("delay");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id delay 20");
+    command("run 50 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"20", "30", "40", "50"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, colname)
+{
+    auto dump_file = dump_filename("colname");
+    BEGIN_HIDE_OUTPUT();
+    command("group one id 1");
+    command("dump id one atom 10 " + dump_file);
+    command("run 5 post no");
+    command("dump_modify id colname id AtomID colname 3 x-scaled colname -4 z-scaled");
+    command("run 10 post no");
+    command("dump_modify id colname default");
+    command("run 10 post no");
+    command("dump_modify id colname id AtomID colname 3 x-scaled colname -4 z-scaled");
+    command("dump_modify id scale no image yes");
+    command("run 10 post no");
+    command("dump_modify id colname id AtomID colname 3 X colname -4 Z colname ix img_x");
+    command("run 10 post no");
+    command("dump_modify id colname default");
+    command("run 10 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "ATOMS id type xs ys zs");
+    expected = {"1 1 0 0 0", "1 1 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    values   = extract_items(dump_file, "ATOMS AtomID type x-scaled ys z-scaled");
+    expected = {"1 1 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    values   = extract_items(dump_file, "ATOMS id type x y z ix iy iz");
+    expected = {"1 1 0 0 0 0 0 0", "1 1 0 0 0 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    values   = extract_items(dump_file, "ATOMS AtomID type X y Z img_x iy iz");
+    expected = {"1 1 0 0 0 0 0 0"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, units_time)
+{
+    auto dump_file = dump_filename("units_time");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id units yes time yes");
+    command("run 30 post no");
+    command("timestep 0.01");
+    command("run 30 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIME");
+    expected = {"0", "0.05", "0.1", "0.15", "0.25", "0.35", "0.45"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    values   = extract_items(dump_file, "UNITS");
+    expected = {"lj"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, every)
+{
+    auto dump_file = dump_filename("every");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("run 20 post no");
+    command("dump_modify id every 5");
+    command("run 15 post no");
+    command("dump_modify id every 10");
+    command("run 25 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "10", "20", "25", "30", "35", "40", "50", "60"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 0");
+    command("dump id all atom 1 " + dump_file);
+    command("variable next equal (step+1)*(step+1)");
+    command("dump_modify id every v_next");
+    command("run 50 post no");
+    command("variable next equal logfreq(10,7,10)");
+    command("dump_modify id every v_next");
+    command("run 100 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"1", "4", "25", "60", "70", "100"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, every_time)
+{
+    auto dump_file = dump_filename("every_time");
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id every/time 0.1");
+    command("run 40 post no");
+    command("timestep 0.01");
+    command("run 20 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"0", "20", "40", "50", "60"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    delete_file(dump_file);
+}
+
+TEST_F(DumpAtomTest, header)
+{
+    auto dump_file = dump_filename("header");
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 5");
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id first no header yes");
+    command("run 40 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    std::vector<std::string> expected, values;
+    values   = extract_items(dump_file, "TIMESTEP");
+    expected = {"10", "20", "30", "40"};
+    ASSERT_EQ(values.size(), expected.size());
+    for (int i = 0; i < expected.size(); ++i)
+        ASSERT_THAT(values[i], Eq(expected[i]));
+
+    BEGIN_HIDE_OUTPUT();
+    command("dump id all atom 10 " + dump_file);
+    command("dump_modify id header no");
+    command("run 40 post no");
+    command("undump id");
+    END_HIDE_OUTPUT();
+
+    values = extract_items(dump_file, "TIMESTEP");
+    ASSERT_EQ(values.size(), 0);
+    delete_file(dump_file);
+}
+} // namespace LAMMPS_NS
+
 int main(int argc, char **argv)
 {
     MPI_Init(&argc, &argv);
diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp
index acd839282d..2a295163ab 100644
--- a/unittest/formats/test_dump_cfg.cpp
+++ b/unittest/formats/test_dump_cfg.cpp
@@ -144,7 +144,7 @@ TEST_F(DumpCfgTest, no_unwrap_no_buffer_run0)
     ASSERT_THAT(lines[0], Eq("Number of particles = 32"));
     delete_file("dump_cfg_no_unwrap_no_buffer_run0.melt.cfg");
 }
-}
+} // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
 {
diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp
index d1bae9d28f..3649dcfb02 100644
--- a/unittest/formats/test_dump_custom.cpp
+++ b/unittest/formats/test_dump_custom.cpp
@@ -384,7 +384,7 @@ TEST_F(DumpCustomTest, rerun_bin)
     ASSERT_NEAR(pe_2, pe_rerun, 1.0e-14);
     delete_file(dump_file);
 }
-}
+} // namespace LAMMPS_NS
 int main(int argc, char **argv)
 {
     MPI_Init(&argc, &argv);
diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp
index 5735f4dc7c..5685504cab 100644
--- a/unittest/formats/test_dump_local.cpp
+++ b/unittest/formats/test_dump_local.cpp
@@ -238,7 +238,7 @@ TEST_F(DumpLocalTest, triclinic_run0)
     ASSERT_EQ(utils::split_words(lines[7]).size(), 3);
     delete_file(dump_file);
 }
-}
+} // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
 {
diff --git a/unittest/formats/test_dump_netcdf.cpp b/unittest/formats/test_dump_netcdf.cpp
index 0b016d0efb..bf14f8aa54 100644
--- a/unittest/formats/test_dump_netcdf.cpp
+++ b/unittest/formats/test_dump_netcdf.cpp
@@ -387,7 +387,7 @@ TEST_F(DumpNetCDFTest, run0_mpi)
     }
     delete_file(dump_file);
 }
-}
+} // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
 {
diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp
index 6a3fef48b3..ef954b51f3 100644
--- a/unittest/formats/test_file_operations.cpp
+++ b/unittest/formats/test_file_operations.cpp
@@ -348,7 +348,7 @@ TEST_F(FileOperationsTest, write_restart)
     }
 
     TEST_FAILURE(".*ERROR: Illegal write_restart command.*", command("write_restart"););
-    TEST_FAILURE(".*ERROR: Illegal write_restart command.*",
+    TEST_FAILURE(".*ERROR: Unknown write_restart keyword: xxxx.*",
                  command("write_restart test.restart xxxx"););
     TEST_FAILURE(".*ERROR on proc 0: Cannot open restart file some_crazy_dir/test.restart:"
                  " No such file or directory.*",
@@ -439,9 +439,17 @@ TEST_F(FileOperationsTest, write_data)
     ASSERT_FILE_EXISTS("charge.data");
     ASSERT_EQ(count_lines("charge.data"), 30);
 
-    TEST_FAILURE(".*ERROR: Illegal write_data command.*", command("write_data"););
-    TEST_FAILURE(".*ERROR: Illegal write_data command.*", command("write_data test.data xxxx"););
-    TEST_FAILURE(".*ERROR: Illegal write_data command.*", command("write_data test.data pair xx"););
+    TEST_FAILURE(".*ERROR: Illegal write_data command: missing argument.*", command("write_data"););
+    TEST_FAILURE(".*ERROR: Unknown write_data keyword: xxxx.*",
+                 command("write_data test.data xxxx"););
+    TEST_FAILURE(".*ERROR: Illegal write_data pair command: missing argument.*",
+                 command("write_data test.data pair"););
+    TEST_FAILURE(".*ERROR: Unknown write_data pair option: xx.*",
+                 command("write_data test.data pair xx"););
+    TEST_FAILURE(".*ERROR: Illegal write_data types command: missing argument.*",
+                 command("write_data test.data types"););
+    TEST_FAILURE(".*ERROR: Unknown write_data types option: xx.*",
+                 command("write_data test.data types xx"););
     TEST_FAILURE(".*ERROR on proc 0: Cannot open data file some_crazy_dir/test.data:"
                  " No such file or directory.*",
                  command("write_data some_crazy_dir/test.data"););
diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
index 77a80c8c5f..1b67d1eec2 100644
--- a/unittest/formats/test_molecule_file.cpp
+++ b/unittest/formats/test_molecule_file.cpp
@@ -17,6 +17,7 @@
 #include "input.h"
 #include "lammps.h"
 #include "molecule.h"
+#include "platform.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
@@ -70,17 +71,61 @@ static void create_molecule_files(const std::string &h2o_filename, const std::st
     }
 }
 
+static void create_labelmap_files(const std::string &h2o_filename, const std::string &co2_filename)
+{
+    // create molecule files
+    const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n"
+                            "Coords\n\n1 1.12456 0.09298 1.27452\n"
+                            "2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n"
+                            "Types\n\n1 OW\n2 HO\n3 HO\n\n"
+                            "Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n"
+                            "Bonds\n\n1 OW-HO 1 2\n2 OW-HO 1 3\n\n"
+                            "Angles\n\n1 HO-OW-HO 2 1 3\n\n"
+                            "Shake Flags\n\n1 1\n2 1\n3 1\n\n"
+                            "Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n"
+                            "Shake Bond Types\n\n1 OW-HO OW-HO HO-OW-HO\n2 OW-HO OW-HO HO-OW-HO\n3 "
+                            "OW-HO OW-HO HO-OW-HO\n\n"
+                            "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
+                            "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
+    const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n"
+                            "3 atoms\n2 bonds\n1 angles\n\n"
+                            "Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n"
+                            "Types\n\n1 C\n2 O\n3 O\n\n"
+                            "Charges\n\n1 0.7\n2 -0.35\n3 -0.35\n\n"
+                            "Bonds\n\n1 C=O 1 2\n2 C=O 1 3\n\n"
+                            "Angles\n\n1 O=C=O 2 1 3\n\n"
+                            "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
+                            "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
+
+    FILE *fp = fopen(h2o_filename.c_str(), "w");
+    if (fp) {
+        fputs(h2o_file, fp);
+        fclose(fp);
+    }
+    fp = fopen(co2_filename.c_str(), "w");
+    if (fp) {
+        fputs(co2_file, fp);
+        fclose(fp);
+    }
+}
+
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
 class MoleculeFileTest : public LAMMPSTest {
 protected:
-    static void SetUpTestSuite() { create_molecule_files("moltest.h2o.mol", "moltest.co2.mol"); }
+    static void SetUpTestSuite()
+    {
+        create_molecule_files("moltest.h2o.mol", "moltest.co2.mol");
+        create_labelmap_files("labelmap.h2o.mol", "labelmap.co2.mol");
+    }
 
     static void TearDownTestSuite()
     {
-        remove("moltest.h2o.mol");
-        remove("moltest.co2.mol");
+        platform::unlink("moltest.h2o.mol");
+        platform::unlink("moltest.co2.mol");
+        platform::unlink("labelmap.h2o.mol");
+        platform::unlink("labelmap.co2.mol");
     }
 
     void SetUp() override
@@ -247,6 +292,67 @@ TEST_F(MoleculeFileTest, twofiles)
     ASSERT_EQ(mols.size(), 1);
 }
 
+TEST_F(MoleculeFileTest, labelmap)
+{
+    if (!info->has_style("atom", "full")) GTEST_SKIP();
+    BEGIN_CAPTURE_OUTPUT();
+    command("atom_style full");
+    command("region box block 0 2 0 2 0 2");
+    command("create_box 4 box bond/types 2 angle/types 2");
+    command("labelmap atom 1 HO 2 OW 3 C 4 O");
+    command("labelmap bond 1 OW-HO 2 C=O");
+    command("labelmap angle 1 HO-OW-HO 2 O=C=O");
+    command("molecule h2olabel labelmap.h2o.mol");
+    auto output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(
+        output,
+        ContainsRegex(".*Read molecule template h2olabel:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n"
+                      ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*"));
+    BEGIN_CAPTURE_OUTPUT();
+    command("molecule co2label labelmap.co2.mol");
+    output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(
+        output,
+        ContainsRegex(".*Read molecule template co2label:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
+                      ".*1 angles with max type 2.*\n.*0 dihedrals.*"));
+    BEGIN_CAPTURE_OUTPUT();
+    command("molecule h2onum moltest.h2o.mol");
+    command("molecule co2num moltest.co2.mol offset 2 1 1 0 0");
+    output = END_CAPTURE_OUTPUT();
+
+    auto mark   = output.find("WARNING");
+    auto first  = output.substr(0, mark);
+    mark        = output.find("Read molecule", mark);
+    auto second = output.substr(mark);
+    ASSERT_THAT(
+        first,
+        ContainsRegex(".*Read molecule template h2onum:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n"
+                      ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*\n"));
+    ASSERT_THAT(
+        second,
+        ContainsRegex(".*Read molecule template co2num:.*\n.*1 molecules.*\n"
+                      ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n"
+                      ".*1 angles with max type 2.*\n.*0 dihedrals.*"));
+    ASSERT_EQ(lmp->atom->nmolecule, 4);
+    auto mols = lmp->atom->get_molecule_by_id("h2onum");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("co2num");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("h2olabel");
+    ASSERT_EQ(mols.size(), 1);
+    mols = lmp->atom->get_molecule_by_id("co2label");
+    ASSERT_EQ(mols.size(), 1);
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("labelmap atom 1 A 2 B");
+    END_CAPTURE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Unknown atom type OW in Types section of molecule file: 1 OW.*",
+                 command("molecule fail labelmap.h2o.mol"););
+}
+
 TEST_F(MoleculeFileTest, bonds)
 {
     if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp
index e9b633690e..9e07bbc951 100644
--- a/unittest/formats/test_potential_file_reader.cpp
+++ b/unittest/formats/test_potential_file_reader.cpp
@@ -57,8 +57,7 @@ constexpr int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE;
 constexpr int LAMMPS_NS::PairTersoffTable::NPARAMS_PER_LINE;
 #endif
 
-class PotentialFileReaderTest : public LAMMPSTest {
-};
+class PotentialFileReaderTest : public LAMMPSTest {};
 
 // open for native units
 TEST_F(PotentialFileReaderTest, Sw_native)
@@ -259,8 +258,7 @@ TEST_F(PotentialFileReaderTest, UnitConvert)
     delete reader;
 }
 
-class OpenPotentialTest : public LAMMPSTest {
-};
+class OpenPotentialTest : public LAMMPSTest {};
 
 // open for native units
 TEST_F(OpenPotentialTest, Sw_native)
diff --git a/unittest/fortran/CMakeLists.txt b/unittest/fortran/CMakeLists.txt
index 1062766e43..c7174d8e6e 100644
--- a/unittest/fortran/CMakeLists.txt
+++ b/unittest/fortran/CMakeLists.txt
@@ -23,6 +23,10 @@ if(CMAKE_Fortran_COMPILER)
     endif()
   else()
     add_library(fmpi_stubs STATIC mpi_stubs.f90)
+    get_filename_component(_tmp_fc ${CMAKE_Fortran_COMPILER} NAME)
+    if (_tmp_fc STREQUAL "flang")
+      target_link_libraries(fmpi_stubs PUBLIC gfortran)
+    endif()
     add_library(MPI::MPI_Fortran ALIAS fmpi_stubs)
   endif()
 
diff --git a/unittest/python/python-pizza.py b/unittest/python/python-pizza.py
index 745816d8e1..fd28ff9129 100644
--- a/unittest/python/python-pizza.py
+++ b/unittest/python/python-pizza.py
@@ -9,7 +9,15 @@ DEFAULT_STYLE_EXAMPLE_LOG=os.path.join('melt', 'log.*.melt.g++.1')
 MULTI_STYLE_EXAMPLE_LOG=os.path.join('peptide', 'log.27Nov18.peptide.g++.1')
 sys.path.insert(1,PIZZA_DIR)
 
-import dump
+# dump class uses NumPy, so only load and test dump if NumPy is available
+has_numpy = False
+try:
+    import numpy
+    has_numpy = True
+    import dump
+except:
+    pass
+
 import log
 
 class Logfiles(unittest.TestCase):
@@ -112,6 +120,7 @@ class PythonDump(unittest.TestCase):
     def tearDown(self):
         del self.lmp
 
+    @unittest.skipIf(not has_numpy,"Missing the NumPy python module")
     def testDumpCustom(self):
         dumpfile = os.path.join(os.path.abspath('.'), 'dump.custom')
         self.lmp.command('shell cd ' + os.environ['TEST_INPUT_DIR'])
diff --git a/unittest/utils/test_platform.cpp b/unittest/utils/test_platform.cpp
index 8101c1adc6..493a2749be 100644
--- a/unittest/utils/test_platform.cpp
+++ b/unittest/utils/test_platform.cpp
@@ -325,10 +325,10 @@ TEST(Platform, path_and_directory)
     ASSERT_FALSE(platform::path_is_directory("path_is_directory"));
 
 #if defined(_WIN32)
-    ASSERT_EQ(platform::mkdir("path_is_directory\\path_is_directory"),0);
+    ASSERT_EQ(platform::mkdir("path_is_directory\\path_is_directory"), 0);
     ASSERT_TRUE(platform::path_is_directory("path_is_directory\\path_is_directory"));
 #else
-    ASSERT_EQ(platform::mkdir("path_is_directory/path_is_directory"),0);
+    ASSERT_EQ(platform::mkdir("path_is_directory/path_is_directory"), 0);
     ASSERT_TRUE(platform::path_is_directory("path_is_directory/path_is_directory"));
 #endif
     platform::rmdir("path_is_directory");
diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index 687009b696..0ed7919fe0 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -141,8 +141,8 @@ TEST(Utils, count_words_with_extra_spaces)
 
 TEST(Utils, join_words)
 {
-    std::vector<std::string> words = {"one", "two", "three" };
-    auto combined = utils::join_words(words, " ");
+    std::vector<std::string> words = {"one", "two", "three"};
+    auto combined                  = utils::join_words(words, " ");
     ASSERT_THAT(combined, StrEq("one two three"));
     combined = utils::join_words(words, "");
     ASSERT_THAT(combined, StrEq("onetwothree"));
@@ -152,7 +152,7 @@ TEST(Utils, join_words)
     words.resize(1);
     combined = utils::join_words(words, "/");
     ASSERT_THAT(combined, StrEq("one"));
-    words.push_back("");
+    words.emplace_back("");
     combined = utils::join_words(words, "1");
     ASSERT_THAT(combined, StrEq("one1"));
 }
@@ -440,6 +440,53 @@ TEST(Utils, invalid_id4)
     ASSERT_FALSE(utils::is_id("a$12"));
 }
 
+TEST(Utils, valid_numeric)
+{
+    ASSERT_EQ(utils::is_type("1"), 0);
+    ASSERT_EQ(utils::is_type("21"), 0);
+    ASSERT_EQ(utils::is_type("05"), 0);
+    ASSERT_EQ(utils::is_type("1*"), 0);
+    ASSERT_EQ(utils::is_type("*2"), 0);
+    ASSERT_EQ(utils::is_type("1*4"), 0);
+}
+
+TEST(Utils, invalid_numeric)
+{
+    ASSERT_EQ(utils::is_type("1*2*"), -1);
+    ASSERT_EQ(utils::is_type("**2"), -1);
+    ASSERT_EQ(utils::is_type("*4*"), -1);
+    ASSERT_EQ(utils::is_type("30**"), -1);
+}
+
+TEST(Utils, valid_label)
+{
+    ASSERT_EQ(utils::is_type("A"), 1);
+    ASSERT_EQ(utils::is_type("c1"), 1);
+    ASSERT_EQ(utils::is_type("o1_"), 1);
+    ASSERT_EQ(utils::is_type("C1'"), 1);
+    ASSERT_EQ(utils::is_type("N2\"-C1'"), 1);
+    ASSERT_EQ(utils::is_type("[N2\"][C1']"), 1);
+    ASSERT_EQ(utils::is_type("@X2=&X1"), 1);
+    ASSERT_EQ(utils::is_type("|Na|Cl|H2O|"), 1);
+    ASSERT_EQ(utils::is_type("CA(1)/CB(1)"), 1);
+    ASSERT_EQ(utils::is_type("A-B"), 1); // ASCII
+    ASSERT_EQ(utils::is_type("A−B"), 1); // UTF-8
+}
+
+TEST(Utils, invalid_label)
+{
+    ASSERT_EQ(utils::is_type("1A"), -1);
+    ASSERT_EQ(utils::is_type("#c"), -1);
+    ASSERT_EQ(utils::is_type("*B"), -1);
+    ASSERT_EQ(utils::is_type(" B"), -1);
+    ASSERT_EQ(utils::is_type("A "), -1);
+    ASSERT_EQ(utils::is_type("A B"), -1);
+    ASSERT_EQ(utils::is_type("\tB"), -1);
+    ASSERT_EQ(utils::is_type("C\n"), -1);
+    ASSERT_EQ(utils::is_type("d\r"), -1);
+    ASSERT_EQ(utils::is_type(""), -1);
+}
+
 TEST(Utils, strmatch_beg)
 {
     ASSERT_TRUE(utils::strmatch("rigid/small/omp", "^rigid"));