diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index 5e06c14411..4e8803fc5a 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -134,6 +134,7 @@ tools/coding_standard/* @rbberger tools/valgrind/* @akohlmey tools/swig/* @akohlmey tools/offline/* @rbberger +tools/vim/* @hammondkd # tests unittest/* @akohlmey @rbberger diff --git a/.github/workflows/compile-msvc.yml b/.github/workflows/compile-msvc.yml index 7747be7b46..3ec5fc4cb0 100644 --- a/.github/workflows/compile-msvc.yml +++ b/.github/workflows/compile-msvc.yml @@ -3,7 +3,11 @@ name: "Native Windows Compilation and Unit Tests" on: push: - branches: [develop] + branches: + - develop + pull_request: + 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=${{ github.sha }} \ + --form description="LAMMPS automated build" \ + https://scan.coverity.com/builds?project=LAMMPS diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml index e6e5ccfdc8..2d29eac83e 100644 --- a/.github/workflows/unittest-macos.yml +++ b/.github/workflows/unittest-macos.yml @@ -3,7 +3,11 @@ name: "Unittest for MacOS" on: push: - branches: [develop] + branches: + - develop + pull_request: + branches: + - develop workflow_dispatch: @@ -39,6 +43,7 @@ jobs: working-directory: build run: | ccache -z + python3 -m pip install numpy python3 -m pip install pyyaml cmake -C ../cmake/presets/clang.cmake \ -C ../cmake/presets/most.cmake \ diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake index 9f624fc007..9b75209e16 100644 --- a/cmake/Modules/LAMMPSUtils.cmake +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -110,14 +110,16 @@ function(FetchPotentials pkgfolder potfolder) math(EXPR plusone "${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..5e93f2a272 100644 --- a/cmake/Modules/Packages/MDI.cmake +++ b/cmake/Modules/Packages/MDI.cmake @@ -6,10 +6,13 @@ else() endif() option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an already installed one" ${DOWNLOAD_MDI_DEFAULT}) + + + 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/v1.4.10.tar.gz" CACHE STRING "URL for MDI tarball") + set(MDI_MD5 "1c203b7fd462d9934834f643f09f3c06" CACHE STRING "MD5 checksum for MDI tarball") mark_as_advanced(MDI_URL) mark_as_advanced(MDI_MD5) enable_language(C) 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) ` * :doc:`harmonic/shift (o) ` * :doc:`harmonic/shift/cut (o) ` + * :doc:`mesocnt ` * :doc:`mm3 ` * :doc:`morse (o) ` * :doc:`nonlinear (o) ` @@ -92,6 +93,7 @@ OPT. * :doc:`fourier/simple (o) ` * :doc:`gaussian ` * :doc:`harmonic (iko) ` + * :doc:`mesocnt ` * :doc:`mm3 ` * :doc:`quartic (o) ` * :doc:`spica (o) ` 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) ` * :doc:`meam/sw/spline ` * :doc:`mesocnt ` + * :doc:`mesocnt/viscous ` * :doc:`mesont/tpm ` * :doc:`mgpt ` * :doc:`mie/cut (g) ` diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst index 1da162a3c1..f2291b231e 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 ` * :doc:`pair_style lj/cut/dipole/long ` * :doc:`pair_style lj/long/dipole/long ` -* :doc: `angle_style dipole ` +* :doc:`angle_style dipole ` * examples/dipole ---------- @@ -1404,7 +1404,7 @@ This package has :ref:`specific installation instructions ` on the :doc * src/MACHDYN: filenames -> commands * src/MACHDYN/README -* doc/PDF/MACHDYN_LAMMPS_userguide.pdf +* `doc/PDF/MACHDYN_LAMMPS_userguide.pdf `_ * examples/PACKAGES/machdyn * https://www.lammps.org/movies.html#smd @@ -1556,31 +1556,40 @@ 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 -` is a (minimal) C++ implementation, and :doc:`pair_style -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 ` 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 `, +:doc:`angle_style mesocnt ` and :doc:`pair_style 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 +1599,8 @@ Philipp Kloza (U Cambridge) * :doc:`atom_style mesont ` * :doc:`pair_style mesont/tpm ` * :doc:`compute mesont ` +* :doc:`bond_style mesocnt ` +* :doc:`angle_style mesocnt ` * :doc:`pair_style mesocnt ` * examples/PACKAGES/mesont * tools/mesont @@ -2692,7 +2703,7 @@ Dynamics, Ernst Mach Institute, Germany). * src/SPH: filenames -> commands * src/SPH/README -* doc/PDF/SPH_LAMMPS_userguide.pdf +* `doc/PDF/SPH_LAMMPS_userguide.pdf `_ * 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 ` page for more info. You can specify the accelerated styles explicitly in your input script 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) ` and buckling considerations of +:ref:`(Zhigilei) `. + +The following coefficients must be defined for each angle type via the +:doc:`angle_coeff ` command as in the examples above, or +in the data file or restart files read by the :doc:`read_data +` or :doc:`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 `. + +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 +` 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 ` 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 +` doc page for more info. + +Related commands +"""""""""""""""" + +:doc:`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 e745524add..024481ce68 100644 --- a/doc/src/angle_style.rst +++ b/doc/src/angle_style.rst @@ -10,7 +10,7 @@ Syntax angle_style style -* style = *none* or *hybrid* or *charmm* or *class2* or *cosine* or *cosine/squared* or *harmonic* +* style = *none* or *zero* or *hybrid* or *amoeba* or *charmm* or *class2* or *class2/p6* or *cosine* or *cosine/buck6d* or *cosine/delta* or *cosine/periodic* or *cosine/shift* or *cosine/shift/exp* or *cosine/squared* or *cross* or *dipole* or *fourier* or *fourier/simple* or *gaussian* or *harmonic* or *mm3* or *quartic* or *spica* or *table* Examples """""""" @@ -90,6 +90,7 @@ of (g,i,k,o,t) to indicate which accelerated styles exist. * :doc:`fourier/simple ` - angle with a single cosine term * :doc:`gaussian ` - multi-centered Gaussian-based angle potential * :doc:`harmonic ` - harmonic angle +* :doc:`mesocnt ` - piecewise harmonic and linear angle for bending-buckling of nanotubes * :doc:`mm3 ` - anharmonic angle * :doc:`quartic ` - angle with cubic and quartic terms * :doc:`spica ` - harmonic angle with repulsive SPICA pair style between 1-3 atoms diff --git a/doc/src/angle_zero.rst b/doc/src/angle_zero.rst index a0d5a02e1e..c87f686bcb 100644 --- a/doc/src/angle_zero.rst +++ b/doc/src/angle_zero.rst @@ -8,7 +8,10 @@ Syntax .. code-block:: LAMMPS - angle_style zero *nocoeff* + angle_style zero keyword + +* zero or more keywords may be appended +* keyword = *nocoeff* Examples """""""" diff --git a/doc/src/balance.rst b/doc/src/balance.rst index 1d24e467d8..4873fc35c9 100644 --- a/doc/src/balance.rst +++ b/doc/src/balance.rst @@ -6,7 +6,7 @@ balance command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS balance thresh style args ... keyword args ... 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 +` 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) `. + +Other presets can be readily implemented in the future. + +The following coefficients must be defined for each bond type via the +:doc:`bond_coeff ` command as in the example above, or in +the data file or restart files read by the :doc:`read_data +` or :doc:`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 +` 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 ` +page for more info. + +Related commands +"""""""""""""""" + +:doc:`bond_coeff `, :doc:`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 95ba1572c1..9197e6c4eb 100644 --- a/doc/src/bond_style.rst +++ b/doc/src/bond_style.rst @@ -10,7 +10,7 @@ Syntax bond_style style args -* style = *none* or *hybrid* or *class2* or *fene* or *fene/expand* or *harmonic* or *morse* or *nonlinear* or *quartic* +* style = *none* or *zero* or *hybrid* or *bpm/rotational* or *bpm/spring* or *class2* or *fene* or *fene/expand* or *fene/nm* or *gaussian* or *gromos* or *harmonic* or *harmonic/shift* or *harmonic/shift/cut* or *morse* or *nonlinear* or *oxdna/fene* or *oxdena2/fene* or *oxrna2/fene* or *quartic* or *special* or *table* * args = none for any style except *hybrid* @@ -95,6 +95,7 @@ accelerated styles exist. * :doc:`harmonic ` - harmonic bond * :doc:`harmonic/shift ` - shifted harmonic bond * :doc:`harmonic/shift/cut ` - shifted harmonic bond with a cutoff +* :doc:`mesocnt ` - Harmonic bond wrapper with parameterization presets for nanotubes * :doc:`mm3 ` - MM3 anharmonic bond * :doc:`morse ` - Morse bond * :doc:`nonlinear ` - nonlinear bond diff --git a/doc/src/bond_zero.rst b/doc/src/bond_zero.rst index bcbbe8a014..cd18e857ef 100644 --- a/doc/src/bond_zero.rst +++ b/doc/src/bond_zero.rst @@ -8,7 +8,10 @@ Syntax .. code-block:: LAMMPS - bond_style zero [nocoeff] + bond_style zero keyword + +* zero or more keywords may be appended +* keyword = *nocoeff* Examples """""""" diff --git a/doc/src/boundary.rst b/doc/src/boundary.rst index d6458e7c39..3af0e2fa43 100644 --- a/doc/src/boundary.rst +++ b/doc/src/boundary.rst @@ -6,7 +6,7 @@ boundary command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS boundary x y z diff --git a/doc/src/box.rst b/doc/src/box.rst index b9c586b6f7..096a171249 100644 --- a/doc/src/box.rst +++ b/doc/src/box.rst @@ -6,7 +6,7 @@ box command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS box keyword value ... diff --git a/doc/src/clear.rst b/doc/src/clear.rst index e9664a6112..a8d224a5c9 100644 --- a/doc/src/clear.rst +++ b/doc/src/clear.rst @@ -6,18 +6,18 @@ clear command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS clear Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS - (commands for 1st simulation) + # (commands for 1st simulation) clear - (commands for 2nd simulation) + # (commands for 2nd simulation) Description """"""""""" diff --git a/doc/src/comm_modify.rst b/doc/src/comm_modify.rst index 914509b14d..d0526b792b 100644 --- a/doc/src/comm_modify.rst +++ b/doc/src/comm_modify.rst @@ -10,8 +10,8 @@ Syntax comm_modify keyword value ... -* zero or more keyword/value pairs may be appended -* keyword = *mode* or *cutoff* or *cutoff/multi* or *multi/reduce* or *group* or *vel* +* one or more keyword/value pairs may be appended +* keyword = *mode* or *cutoff* or *cutoff/multi* or *group* or *reduce/multi* or *vel* .. parsed-literal:: diff --git a/doc/src/compute.rst b/doc/src/compute.rst index 508c440e78..7d1e423e93 100644 --- a/doc/src/compute.rst +++ b/doc/src/compute.rst @@ -6,7 +6,7 @@ compute command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID style args @@ -33,8 +33,8 @@ they are calculated from information about atoms on the current timestep or iteration, though a compute may internally store some information about a previous state of the system. Defining a compute does not perform a computation. Instead computes are invoked by other -LAMMPS commands as needed, e.g. to calculate a temperature needed for -a thermostat fix or to generate thermodynamic or dump file output. +LAMMPS commands as needed (e.g., to calculate a temperature needed for +a thermostat fix or to generate thermodynamic or dump file output). See the :doc:`Howto output ` page for a summary of various LAMMPS output options, many of which involve computes. @@ -45,15 +45,15 @@ underscores. Computes calculate one of three styles of quantities: global, per-atom, or local. A global quantity is one or more system-wide -values, e.g. the temperature of the system. A per-atom quantity is -one or more values per atom, e.g. the kinetic energy of each atom. +values (e.g., the temperature of the system). A per-atom quantity is +one or more values per atom (e.g., the kinetic energy of each atom). Per-atom values are set to 0.0 for atoms not in the specified compute group. Local quantities are calculated by each processor based on the -atoms it owns, but there may be zero or more per atom, e.g. a list of -bond distances. Computes that produce per-atom quantities have the -word "atom" in their style, e.g. *ke/atom*\ . Computes that produce -local quantities have the word "local" in their style, -e.g. *bond/local*\ . Styles with neither "atom" or "local" in their +atoms it owns, but there may be zero or more per atom (e.g., a list of +bond distances). Computes that produce per-atom quantities have the +word "atom" in their style (e.g., *ke/atom*\ ). Computes that produce +local quantities have the word "local" in their style +(e.g., *bond/local*\ ). Styles with neither "atom" or "local" in their style produce global quantities. Note that a single compute can produce either global or per-atom or @@ -64,8 +64,8 @@ compute page will explain. Global, per-atom, and local quantities each come in three kinds: a single scalar value, a vector of values, or a 2d array of values. The doc page for each compute describes the style and kind of values it -produces, e.g. a per-atom vector. Some computes produce more than one -kind of a single style, e.g. a global scalar and a global vector. +produces (e.g., a per-atom vector). Some computes produce more than one +kind of a single style (e.g., a global scalar and a global vector). When a compute quantity is accessed, as in many of the output commands discussed below, it can be referenced via the following bracket @@ -80,14 +80,14 @@ notation, where ID is the ID of the compute: +-------------+--------------------------------------------+ In other words, using one bracket reduces the dimension of the -quantity once (vector -> scalar, array -> vector). Using two brackets -reduces the dimension twice (array -> scalar). Thus a command that -uses scalar compute values as input can also process elements of a +quantity once (vector :math:`\to` scalar, array :math:`\to` vector). Using two +brackets reduces the dimension twice (array :math:`\to` scalar). Thus a +command that uses scalar compute values as input can also process elements of a vector or array. Note that commands and :doc:`variables ` which use compute -quantities typically do not allow for all kinds, e.g. a command may -require a vector of values, not a scalar. This means there is no +quantities typically do not allow for all kinds (e.g., a command may +require a vector of values, not a scalar). This means there is no ambiguity about referring to a compute quantity as c_ID even if it produces, for example, both a scalar and vector. The doc pages for various commands explain the details. @@ -111,14 +111,14 @@ ways: The results of computes that calculate global quantities can be either "intensive" or "extensive" values. Intensive means the value is -independent of the number of atoms in the simulation, -e.g. temperature. Extensive means the value scales with the number of -atoms in the simulation, e.g. total rotational kinetic energy. +independent of the number of atoms in the simulation +(e.g., temperature). Extensive means the value scales with the number of +atoms in the simulation (e.g., total rotational kinetic energy). :doc:`Thermodynamic output ` will normalize extensive values by the number of atoms in the system, depending on the "thermo_modify norm" setting. It will not normalize intensive values. -If a compute value is accessed in another way, e.g. by a -:doc:`variable `, you may want to know whether it is an +If a compute value is accessed in another way (e.g., by a +:doc:`variable `), you may want to know whether it is an intensive or extensive value. See the page for individual computes for further info. @@ -187,8 +187,8 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`cluster/atom ` - cluster ID for each atom * :doc:`cna/atom ` - common neighbor analysis (CNA) for each atom * :doc:`cnp/atom ` - common neighborhood parameter (CNP) for each atom -* :doc:`com ` - center-of-mass of group of atoms -* :doc:`com/chunk ` - center-of-mass for each chunk +* :doc:`com ` - center of mass of group of atoms +* :doc:`com/chunk ` - center of mass for each chunk * :doc:`contact/atom ` - contact count for each spherical particle * :doc:`coord/atom ` - coordination number for each atom * :doc:`damage/atom ` - Peridynamic damage for each atom @@ -198,10 +198,10 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`dipole ` - dipole vector and total dipole * :doc:`dipole/chunk ` - dipole vector and total dipole for each chunk * :doc:`displace/atom ` - displacement of each atom -* :doc:`dpd ` - -* :doc:`dpd/atom ` - +* :doc:`dpd ` - total values of internal conductive energy, internal mechanical energy, chemical energy, and harmonic average of internal temperature +* :doc:`dpd/atom ` - per-particle values of internal conductive energy, internal mechanical energy, chemical energy, and internal temperature * :doc:`edpd/temp/atom ` - per-atom temperature for each eDPD particle in a group -* :doc:`efield/atom ` - +* :doc:`efield/atom ` - electric field at each atom * :doc:`entropy/atom ` - pair entropy fingerprint of each atom * :doc:`erotate/asphere ` - rotational energy of aspherical particles * :doc:`erotate/rigid ` - rotational energy of rigid bodies @@ -213,7 +213,7 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`fep/ta ` - compute free energies for a test area perturbation * :doc:`force/tally ` - force between two groups of atoms via the tally callback mechanism * :doc:`fragment/atom ` - fragment ID for each atom -* :doc:`global/atom ` - +* :doc:`global/atom ` - assign global values to each atom from arrays of global values * :doc:`group/group ` - energy/force between two groups of atoms * :doc:`gyration ` - radius of gyration of group of atoms * :doc:`gyration/chunk ` - radius of gyration for each chunk @@ -232,7 +232,7 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`ke/atom/eff ` - per-atom translational and radial kinetic energy in the electron force field model * :doc:`ke/eff ` - kinetic energy of a group of nuclei and electrons in the electron force field model * :doc:`ke/rigid ` - translational kinetic energy of rigid bodies -* :doc:`mliap ` - gradients of energy and forces w.r.t. model parameters and related quantities for training machine learning interatomic potentials +* :doc:`mliap ` - gradients of energy and forces with respect to model parameters and related quantities for training machine learning interatomic potentials * :doc:`momentum ` - translational momentum * :doc:`msd ` - mean-squared displacement of group of atoms * :doc:`msd/chunk ` - mean-squared displacement for each chunk @@ -254,35 +254,35 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`property/chunk ` - extract various per-chunk attributes * :doc:`property/local ` - convert local attributes to localvectors/arrays * :doc:`ptm/atom ` - determines the local lattice structure based on the Polyhedral Template Matching method -* :doc:`rdf ` - radial distribution function g(r) histogram of group of atoms +* :doc:`rdf ` - radial distribution function :math:`g(r)` histogram of group of atoms * :doc:`reduce ` - combine per-atom quantities into a single global value * :doc:`reduce/chunk ` - reduce per-atom quantities within each chunk * :doc:`reduce/region ` - same as compute reduce, within a region * :doc:`rigid/local ` - extract rigid body attributes * :doc:`saed ` - electron diffraction intensity on a mesh of reciprocal lattice nodes * :doc:`slice ` - extract values from global vector or array -* :doc:`smd/contact/radius ` - +* :doc:`smd/contact/radius ` - contact radius for Smooth Mach Dynamics * :doc:`smd/damage ` - damage status of SPH particles in Smooth Mach Dynamics -* :doc:`smd/hourglass/error ` - +* :doc:`smd/hourglass/error ` - error associated with approximated relative separation in Smooth Mach Dynamics * :doc:`smd/internal/energy ` - per-particle enthalpy in Smooth Mach Dynamics * :doc:`smd/plastic/strain ` - equivalent plastic strain per particle in Smooth Mach Dynamics * :doc:`smd/plastic/strain/rate ` - time rate of the equivalent plastic strain in Smooth Mach Dynamics * :doc:`smd/rho ` - per-particle mass density in Smooth Mach Dynamics * :doc:`smd/tlsph/defgrad ` - deformation gradient in Smooth Mach Dynamics * :doc:`smd/tlsph/dt ` - CFL-stable time increment per particle in Smooth Mach Dynamics -* :doc:`smd/tlsph/num/neighs ` - -* :doc:`smd/tlsph/shape ` - -* :doc:`smd/tlsph/strain ` - -* :doc:`smd/tlsph/strain/rate ` - +* :doc:`smd/tlsph/num/neighs ` - number of particles inside the smoothing kernel radius for Smooth Mach Dynamics +* :doc:`smd/tlsph/shape ` - current shape of the volume of a particle for Smooth Mach Dynamics +* :doc:`smd/tlsph/strain ` - Green--Lagrange strain tensor for Smooth Mach Dynamics +* :doc:`smd/tlsph/strain/rate ` - rate of strain for Smooth Mach Dynamics * :doc:`smd/tlsph/stress ` - per-particle Cauchy stress tensor for SPH particles -* :doc:`smd/triangle/vertices ` - +* :doc:`smd/triangle/vertices ` - coordinates of vertices corresponding to the triangle elements of a mesh for Smooth Mach Dynamics * :doc:`smd/ulsph/effm ` - per-particle effective shear modulus -* :doc:`smd/ulsph/num/neighs ` - -* :doc:`smd/ulsph/strain ` - -* :doc:`smd/ulsph/strain/rate ` - +* :doc:`smd/ulsph/num/neighs ` - number of neighbor particles inside the smoothing kernel radius for Smooth Mach Dynamics +* :doc:`smd/ulsph/strain ` - logarithmic strain tensor for Smooth Mach Dynamics +* :doc:`smd/ulsph/strain/rate ` - logarithmic strain rate for Smooth Mach Dynamics * :doc:`smd/ulsph/stress ` - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics * :doc:`smd/vol ` - per-particle volumes and their sum in Smooth Mach Dynamics -* :doc:`snap ` - gradients of SNAP energy and forces w.r.t. linear coefficients and related quantities for fitting SNAP potentials +* :doc:`snap ` - gradients of SNAP energy and forces with respect to linear coefficients and related quantities for fitting SNAP potentials * :doc:`sna/atom ` - bispectrum components for each atom * :doc:`sna/grid ` - global array of bispectrum components on a regular grid * :doc:`sna/grid/local ` - local array of bispectrum components on a regular grid @@ -308,7 +308,7 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`temp/cs ` - temperature based on the center-of-mass velocity of atom pairs that are bonded to each other * :doc:`temp/deform ` - temperature excluding box deformation velocity * :doc:`temp/deform/eff ` - temperature excluding box deformation velocity in the electron force field model -* :doc:`temp/drude ` - temperature of Core-Drude pairs +* :doc:`temp/drude ` - temperature of Core--Drude pairs * :doc:`temp/eff ` - temperature of a group of nuclei and electrons in the electron force field model * :doc:`temp/partial ` - temperature excluding one or more dimensions of velocity * :doc:`temp/profile ` - temperature excluding a binned velocity profile @@ -324,7 +324,7 @@ The individual style names on the :doc:`Commands compute ` pag * :doc:`vcm/chunk ` - velocity of center-of-mass for each chunk * :doc:`viscosity/cos ` - velocity profile under cosine-shaped acceleration * :doc:`voronoi/atom ` - Voronoi volume and neighbors for each atom -* :doc:`xrd ` - x-ray diffraction intensity on a mesh of reciprocal lattice nodes +* :doc:`xrd ` - X-ray diffraction intensity on a mesh of reciprocal lattice nodes Restrictions """""""""""" @@ -333,7 +333,9 @@ Restrictions Related commands """""""""""""""" -:doc:`uncompute `, :doc:`compute_modify `, :doc:`fix ave/atom `, :doc:`fix ave/time `, :doc:`fix ave/histo ` +:doc:`uncompute `, :doc:`compute_modify `, +:doc:`fix ave/atom `, :doc:`fix ave/time `, +:doc:`fix ave/histo ` Default """"""" diff --git a/doc/src/compute_ackland_atom.rst b/doc/src/compute_ackland_atom.rst index 0dc6630980..33644b6d7e 100644 --- a/doc/src/compute_ackland_atom.rst +++ b/doc/src/compute_ackland_atom.rst @@ -6,7 +6,7 @@ compute ackland/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID ackland/atom keyword/value @@ -17,7 +17,7 @@ Syntax .. parsed-literal:: - *legacy* yes/no = use (\ *yes*\ ) or do not use (\ *no*\ ) legacy ackland algorithm implementation + *legacy* args = *yes* or *no* = use (\ *yes*\ ) or do not use (\ *no*\ ) legacy Ackland algorithm implementation Examples """""""" diff --git a/doc/src/compute_adf.rst b/doc/src/compute_adf.rst index 31351a547c..6adc6cabf0 100644 --- a/doc/src/compute_adf.rst +++ b/doc/src/compute_adf.rst @@ -6,7 +6,7 @@ compute adf command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID adf Nbin itype1 jtype1 ktype1 Rjinner1 Rjouter1 Rkinner1 Rkouter1 ... @@ -16,10 +16,10 @@ Syntax * itypeN = central atom type for Nth ADF histogram (see asterisk form below) * jtypeN = J atom type for Nth ADF histogram (see asterisk form below) * ktypeN = K atom type for Nth ADF histogram (see asterisk form below) -* RjinnerN = inner radius of J atom shell for Nth ADF histogram (distance units) -* RjouterN = outer radius of J atom shell for Nth ADF histogram (distance units) +* RjinnerN = inner radius of J atom shell for Nth ADF histogram (distance units) +* RjouterN = outer radius of J atom shell for Nth ADF histogram (distance units) * RkinnerN = inner radius of K atom shell for Nth ADF histogram (distance units) -* RkouterN = outer radius of K atom shell for Nth ADF histogram (distance units) +* RkouterN = outer radius of K atom shell for Nth ADF histogram (distance units) * zero or one keyword/value pairs may be appended * keyword = *ordinate* @@ -177,8 +177,8 @@ Output info """"""""""" This compute calculates a global array with the number of rows = -*Nbins*, and the number of columns = 1 + 2\*Ntriples, where Ntriples is the -number of I,J,K triples specified. The first column has the bin +*Nbins* and the number of columns = :math:`1 + 2 \times` *Ntriples*, where *Ntriples* +is the number of I,J,K triples specified. The first column has the bin coordinate (angle-related ordinate at midpoint of bin). Each subsequent column has the two ADF values for a specific set of (\ *itypeN*,\ *jtypeN*,\ *ktypeN*\ ) interactions, as described above. These values can be used @@ -192,10 +192,10 @@ The first column of array values is the angle-related ordinate, either the angle in degrees or radians, or the cosine of the angle. Each subsequent pair of columns gives the first and second kinds of ADF for a specific set of (\ *itypeN*,\ *jtypeN*,\ *ktypeN*\ ). The values -in the first ADF column are normalized numbers >= 0.0, +in the first ADF column are normalized numbers :math:`\ge 0.0`, whose integral w.r.t. the ordinate is 1, i.e. the first ADF is a normalized probability distribution. -The values in the second ADF column are also numbers >= 0.0. +The values in the second ADF column are also numbers :math:`\ge 0.0`. They are the cumulative density distribution of angles per atom. By definition, this ADF is monotonically increasing from zero to a maximum value equal to the average total number of diff --git a/doc/src/compute_angle.rst b/doc/src/compute_angle.rst index b4a7d9a060..ee08af24d8 100644 --- a/doc/src/compute_angle.rst +++ b/doc/src/compute_angle.rst @@ -6,7 +6,7 @@ compute angle command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID angle @@ -35,12 +35,12 @@ the hybrid sub-styles. Output info """"""""""" -This compute calculates a global vector of length N where N is the number of -sub_styles defined by the :doc:`angle_style hybrid ` command, -which can be accessed by indices 1-N. These values can be used by any command -that uses global scalar or vector values from a compute as input. See the -:doc:`Howto output ` page for an overview of LAMMPS output -options. +This compute calculates a global vector of length *N*, where *N* is the number +of sub_styles defined by the :doc:`angle_style hybrid ` command, +which can be accessed by indices 1 through *N*. These values can be used by +any command that uses global scalar or vector values from a compute as input. +See the :doc:`Howto output ` page for an overview of LAMMPS +output options. The vector values are "extensive" and will be in energy :doc:`units `. diff --git a/doc/src/compute_angle_local.rst b/doc/src/compute_angle_local.rst index 688bfbeecb..126dd309af 100644 --- a/doc/src/compute_angle_local.rst +++ b/doc/src/compute_angle_local.rst @@ -6,7 +6,7 @@ compute angle/local command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID angle/local value1 value2 ... keyword args ... @@ -47,7 +47,7 @@ interactions. The number of datums generated, aggregated across all processors, equals the number of angles in the system, modified by the group parameter as explained below. -The value *theta* is the angle for the 3 atoms in the interaction. +The value *theta* is the angle for the three atoms in the interaction. The value *eng* is the interaction energy for the angle. @@ -65,8 +65,8 @@ Note that the value of theta for each angle which stored in the internal variable is in radians, not degrees. As an example, these commands can be added to the bench/in.rhodo -script to compute the cosine and cosine\^2 of every angle in the system -and output the statistics in various ways: +script to compute the cosine and cosine-squared of every angle in the +system and output the statistics in various ways: .. code-block:: LAMMPS @@ -83,19 +83,20 @@ and output the statistics in various ways: fix 10 all ave/histo 10 10 100 -1 1 20 c_2[3] mode vector file tmp.histo -The :doc:`dump local ` command will output the energy, angle, -cosine(angle), cosine\^2(angle) for every angle in the system. The -:doc:`thermo_style ` command will print the average of -those quantities via the :doc:`compute reduce ` command -with thermo output. And the :doc:`fix ave/histo ` -command will histogram the cosine(angle) values and write them to a +The :doc:`dump local ` command will output the potential energy +(:math:`\phi`), the angle (:math:`\theta`), :math:`\cos(\theta`), and +:math:`\cos^2(\theta)` for every angle :math:`\theta` in the system. +The :doc:`thermo_style ` command will print the +average of those quantities via the :doc:`compute reduce ` +command with thermo output. And the :doc:`fix ave/histo ` +command will histogram the :math:`\cos(\theta)` values and write them to a file. ---------- The local data stored by this command is generated by looping over all the atoms owned on a processor and their angles. An angle will only -be included if all 3 atoms in the angle are in the specified compute +be included if all three atoms in the angle are in the specified compute group. Any angles that have been broken (see the :doc:`angle_style ` command) by setting their angle type to 0 are not included. Angles that have been turned off (see the :doc:`fix shake ` or :doc:`delete_bonds ` commands) by diff --git a/doc/src/compute_angmom_chunk.rst b/doc/src/compute_angmom_chunk.rst index 10678c4e47..2e98742772 100644 --- a/doc/src/compute_angmom_chunk.rst +++ b/doc/src/compute_angmom_chunk.rst @@ -6,7 +6,7 @@ compute angmom/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID angmom/chunk chunkID @@ -72,13 +72,13 @@ Output info """"""""""" This compute calculates a global array where the number of rows = the -number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom ` command. The number of columns = -3 for the 3 xyz components of the angular momentum for each chunk. +number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom ` command. The number of columns = 3 for the three +(*x*, *y*, *z*) components of the angular momentum for each chunk. These values can be accessed by any command that uses global array values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The array values are "intensive". The array values will be in +The array values are "intensive." The array values will be in mass-velocity-distance :doc:`units `. Restrictions diff --git a/doc/src/compute_ave_sphere_atom.rst b/doc/src/compute_ave_sphere_atom.rst index 48dbf377cb..e5ed7e1437 100644 --- a/doc/src/compute_ave_sphere_atom.rst +++ b/doc/src/compute_ave_sphere_atom.rst @@ -9,7 +9,7 @@ Accelerator Variants: *ave/sphere/atom/kk* Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID ave/sphere/atom keyword values ... @@ -37,13 +37,13 @@ Description Define a computation that calculates the local mass density and temperature for each atom based on its neighbors inside a spherical -cutoff. If an atom has M neighbors, then its local mass density is -calculated as the sum of its mass and its M neighbor masses, divided +cutoff. If an atom has :math:`M` neighbors, then its local mass density is +calculated as the sum of its mass and its :math:`M` neighbor masses, divided by the volume of the cutoff sphere (or circle in 2d). The local temperature of the atom is calculated as the temperature of the -collection of M+1 atoms, after subtracting the center-of-mass velocity -of the M+1 atoms from each of the M+1 atom's velocities. This is -effectively the thermal velocity of the neighborhood of the central +collection of :math:`M+1` atoms, after subtracting the center-of-mass velocity +of the :math:`M+1` atoms from each of the :math:`M+1` atom's velocities. This +is effectively the thermal velocity of the neighborhood of the central atom, similar to :doc:`compute temp/com `. The optional keyword *cutoff* defines the distance cutoff used when diff --git a/doc/src/compute_basal_atom.rst b/doc/src/compute_basal_atom.rst index 3a74379acb..b6391eb5b5 100644 --- a/doc/src/compute_basal_atom.rst +++ b/doc/src/compute_basal_atom.rst @@ -6,7 +6,7 @@ compute basal/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID basal/atom @@ -47,12 +47,12 @@ in examples/PACKAGES/basal. Output info """"""""""" -This compute calculates a per-atom array with 3 columns, which can be -accessed by indices 1-3 by any command that uses per-atom values from +This compute calculates a per-atom array with three columns, which can be +accessed by indices 1--3 by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The per-atom vector values are unitless since the 3 columns represent +The per-atom vector values are unitless since the three columns represent components of a unit vector. Restrictions diff --git a/doc/src/compute_body_local.rst b/doc/src/compute_body_local.rst index 662838b08f..95c8b14330 100644 --- a/doc/src/compute_body_local.rst +++ b/doc/src/compute_body_local.rst @@ -6,7 +6,7 @@ compute body/local command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID body/local input1 input2 ... @@ -33,7 +33,7 @@ Description """"""""""" Define a computation that calculates properties of individual body -sub-particles. The number of datums generated, aggregated across all +sub-particles. The number of data generated, aggregated across all processors, equals the number of body sub-particles plus the number of non-body particles in the system, modified by the group parameter as explained below. See the :doc:`Howto body ` page for @@ -41,8 +41,8 @@ more details on using body particles. The local data stored by this command is generated by looping over all the atoms. An atom will only be included if it is in the group. If -the atom is a body particle, then its N sub-particles will be looped -over, and it will contribute N datums to the count of datums. If it +the atom is a body particle, then its :math:`N` sub-particles will be looped +over, and it will contribute :math:`N` data to the count of data. If it is not a body particle, it will contribute 1 datum. For both body particles and non-body particles, the *id* keyword @@ -64,8 +64,8 @@ by the :doc:`atom_style body `, determines how many fields exist and what they are. See the :doc:`Howto_body ` doc page for details of the different styles. -Here is an example of how to output body information using the :doc:`dump local ` command with this compute. If fields 1,2,3 for the -body sub-particles are x,y,z coordinates, then the dump file will be +Here is an example of how to output body information using the :doc:`dump local ` command with this compute. If fields 1, 2, and 3 for the +body sub-particles are (*x*, *y*, *z*) coordinates, then the dump file will be formatted similar to the output of a :doc:`dump atom or custom ` command. @@ -79,7 +79,7 @@ Output info This compute calculates a local vector or local array depending on the number of keywords. The length of the vector or number of rows in the -array is the number of datums as described above. If a single keyword +array is the number of data as described above. If a single keyword is specified, a local vector is produced. If two or more keywords are specified, a local array is produced where the number of columns = the number of keywords. The vector or array can be accessed by any diff --git a/doc/src/compute_bond.rst b/doc/src/compute_bond.rst index ddca97420d..82caef8e93 100644 --- a/doc/src/compute_bond.rst +++ b/doc/src/compute_bond.rst @@ -6,7 +6,7 @@ compute bond command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID bond @@ -35,10 +35,13 @@ or more of the hybrid sub-styles. Output info """"""""""" -This compute calculates a global vector of length N where N is the -number of sub_styles defined by the :doc:`bond_style hybrid ` command, which can be accessed by indices 1-N. +This compute calculates a global vector of length :math:`N`, where :math:`N` +is the number of sub_styles defined by the +:doc:`bond_style hybrid ` command, +which can be accessed by indices 1 through :math:`N`. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The vector values are "extensive" and will be in energy diff --git a/doc/src/compute_bond_local.rst b/doc/src/compute_bond_local.rst index 24b0943484..ed779d986e 100644 --- a/doc/src/compute_bond_local.rst +++ b/doc/src/compute_bond_local.rst @@ -6,7 +6,7 @@ compute bond/local command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID bond/local value1 value2 ... keyword args ... @@ -35,8 +35,8 @@ Syntax .. parsed-literal:: - *set* args = dist name - dist = only currently allowed arg + *set* args = *dist* name + *dist* = only currently allowed arg name = name of variable to set with distance (dist) Examples @@ -49,7 +49,7 @@ Examples compute 1 all bond/local dist fx fy fz - compute 1 all angle/local dist v_distsq set dist d + compute 1 all bond/local dist v_distsq set dist d Description """"""""""" @@ -82,32 +82,34 @@ relative to the center of mass (COM) velocity of the 2 atoms in the bond. The value *engvib* is the vibrational kinetic energy of the two atoms -in the bond, which is simply 1/2 m1 v1\^2 + 1/2 m2 v2\^2, where v1 and -v2 are the magnitude of the velocity of the 2 atoms along the bond -direction, after the COM velocity has been subtracted from each. - -The value *engrot* is the rotational kinetic energy of the two atoms -in the bond, which is simply 1/2 m1 v1\^2 + 1/2 m2 v2\^2, where v1 and -v2 are the magnitude of the velocity of the 2 atoms perpendicular to -the bond direction, after the COM velocity has been subtracted from +in the bond, which is simply :math:`\frac12 m_1 v_1^2 + \frac12 m_2 v_2^2,` +where :math:`v_1` and :math:`v_2` are the magnitude of the velocity of the two +atoms along the bond direction, after the COM velocity has been subtracted from each. -The value *engtrans* is the translational kinetic energy associated -with the motion of the COM of the system itself, namely 1/2 (m1+m2) -Vcm\^2 where Vcm = magnitude of the velocity of the COM. +The value *engrot* is the rotational kinetic energy of the two atoms +in the bond, which is simply :math:`\frac12 m_1 v_1^2 + \frac12 m_2 v_2^2,` +where :math:`v_1` and :math:`v_2` are the magnitude of the velocity of the two +atoms perpendicular to the bond direction, after the COM velocity has been +subtracted from each. -Note that these 3 kinetic energy terms are simply a partitioning of -the summed kinetic energy of the 2 atoms themselves. I.e. total KE = -1/2 m1 v1\^2 + 1/2 m2 v2\^2 = engvib + engrot + engtrans, where v1,v2 -are the magnitude of the velocities of the 2 atoms, without any -adjustment for the COM velocity. +The value *engtrans* is the translational kinetic energy associated +with the motion of the COM of the system itself, namely :math:`\frac12(m_1+m_2) +V_{\mathrm{cm}}^2`, where `Vcm` = magnitude of the velocity of the COM. + +Note that these three kinetic energy terms are simply a partitioning of +the summed kinetic energy of the two atoms themselves. That is, the total +kinetic energy is +:math:`\frac12 m_1 v_1^2 + \frac12 m_2 v_2^2` = engvib + engrot + engtrans, +where :math:`v_1` and :math:`v_2` are the magnitude of the velocities of the +two atoms, without any adjustment for the COM velocity. The value *omega* is the magnitude of the angular velocity of the two atoms around their COM position. The value *velvib* is the magnitude of the relative velocity of the two atoms in the bond towards each other. A negative value means the -2 atoms are moving toward each other; a positive value means they are +two atoms are moving toward each other; a positive value means they are moving apart. The value *v_name* can be used together with the *set* keyword to @@ -121,7 +123,7 @@ directly. The *set* keyword is used to identify the name of this other variable associated with theta. As an example, these commands can be added to the bench/in.rhodo -script to compute the distance\^2 of every bond in the system and +script to compute the length\ :math:`^2` of every bond in the system and output the statistics in various ways: .. code-block:: LAMMPS @@ -138,12 +140,12 @@ output the statistics in various ways: fix 10 all ave/histo 10 10 100 0 6 20 c_2[3] mode vector file tmp.histo -The :doc:`dump local ` command will output the energy, distance, -distance\^2 for every bond in the system. The +The :doc:`dump local ` command will output the energy, length, +and length\ :math:`^2` for every bond in the system. The :doc:`thermo_style ` command will print the average of those quantities via the :doc:`compute reduce ` command -with thermo output. And the :doc:`fix ave/histo ` -command will histogram the distance\^2 values and write them to a file. +with thermo output, and the :doc:`fix ave/histo ` +command will histogram the length\ :math:`^2` values and write them to a file. ---------- diff --git a/doc/src/compute_born_matrix.rst b/doc/src/compute_born_matrix.rst index 423df9961d..920ae46532 100644 --- a/doc/src/compute_born_matrix.rst +++ b/doc/src/compute_born_matrix.rst @@ -6,20 +6,26 @@ compute born/matrix command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID born/matrix keyword value ... * ID, group-ID are documented in :doc:`compute ` command * born/matrix = style name of this compute command -* zero or more keyword/value pairs may be appended +* zero or more keywords or keyword/value pairs may be appended .. parsed-literal:: - keyword = *numdiff* + keyword = *numdiff* or *pair* or *bond* or *angle* or *dihedral* or *improper* *numdiff* values = delta virial-ID delta = magnitude of strain (dimensionless) virial-ID = ID of pressure compute for virial (string) + (*numdiff* cannot be used with any other keyword) + *pair* = compute pair-wise contributions + *bond* = compute bonding contributions + *angle* = compute angle contributions + *dihedral* = compute dihedral contributions + *improper* = compute improper contributions Examples """""""" @@ -36,8 +42,8 @@ Description .. versionadded:: 4May2022 Define a compute that calculates -:math:`\frac{\partial{}^2U}{\partial\varepsilon_{i}\partial\varepsilon_{j}}` the -second derivatives of the potential energy :math:`U` w.r.t. strain +:math:`\frac{\partial{}^2U}{\partial\varepsilon_{i}\partial\varepsilon_{j}},` the +second derivatives of the potential energy :math:`U` with respect to the strain tensor :math:`\varepsilon` elements. These values are related to: .. math:: @@ -69,14 +75,14 @@ whose 21 independent elements are output in this order: .. math:: - \begin{matrix} + \begin{bmatrix} C_{1} & C_{7} & C_{8} & C_{9} & C_{10} & C_{11} \\ C_{7} & C_{2} & C_{12} & C_{13} & C_{14} & C_{15} \\ \vdots & C_{12} & C_{3} & C_{16} & C_{17} & C_{18} \\ \vdots & C_{13} & C_{16} & C_{4} & C_{19} & C_{20} \\ \vdots & \vdots & \vdots & C_{19} & C_{5} & C_{21} \\ \vdots & \vdots & \vdots & \vdots & C_{21} & C_{6} - \end{matrix} + \end{bmatrix} in this matrix the indices of :math:`C_{k}` value are the corresponding element :math:`k` in the global vector output by this compute. Each term comes from the sum @@ -169,14 +175,14 @@ requiring that it use the virial keyword e.g. **Output info:** This compute calculates a global vector with 21 values that are -the second derivatives of the potential energy w.r.t. strain. +the second derivatives of the potential energy with respect to strain. The values are in energy units. The values are ordered as explained above. These values can be used by any command that uses global values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The array values calculated by this compute are all "extensive". +The array values calculated by this compute are all "extensive." Restrictions """""""""""" @@ -188,7 +194,7 @@ the :doc:`Build package ` page for more info. The Born term can be decomposed as a product of two terms. The first one is a general term which depends on the configuration. The second one is specific to -every interaction composing your force field (non-bonded, bonds, angle...). +every interaction composing your force field (non-bonded, bonds, angle, ...). Currently not all LAMMPS interaction styles implement the *born_matrix* method giving first and second order derivatives and LAMMPS will exit with an error if this compute is used with such interactions unless the *numdiff* option is diff --git a/doc/src/compute_centro_atom.rst b/doc/src/compute_centro_atom.rst index 3d32b75459..eab8793466 100644 --- a/doc/src/compute_centro_atom.rst +++ b/doc/src/compute_centro_atom.rst @@ -6,17 +6,17 @@ compute centro/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID centro/atom lattice keyword value ... * ID, group-ID are documented in :doc:`compute ` command - centro/atom = style name of this compute command - lattice = *fcc* or *bcc* or N = # of neighbors per atom to include +* centro/atom = style name of this compute command +* lattice = *fcc* or *bcc* or N = # of neighbors per atom to include * zero or more keyword/value pairs may be appended * keyword = *axes* -.. parsed-literal:: + .. parsed-literal:: *axes* value = *no* or *yes* *no* = do not calculate 3 symmetry axes @@ -83,12 +83,13 @@ atoms with smallest contributions to the centrosymmetry parameter, i.e. the two most symmetric pairs of atoms. The third vector is normal to the first two by the right-hand rule. All three vectors are normalized to unit length. For FCC crystals, the first two vectors -will lie along a <110> direction, while the third vector will lie -along either a <100> or <111> direction. For HCP crystals, the first -two vectors will lie along <1000> directions, while the third vector -will lie along <0001>. This provides a simple way to measure local -orientation in HCP structures. In general, the *axes* keyword can be -used to estimate the orientation of symmetry axes in the neighborhood +will lie along a :math:`\langle110\rangle` direction, while the third vector +will lie along either a :math:`\langle100\rangle` or :math:`\langle111\rangle` +direction. For HCP crystals, the first two vectors will lie along +:math:`\langle1000\rangle` directions, while the third vector +will lie along :math:`\langle0001\rangle`. This provides a simple way to +measure local orientation in HCP structures. In general, the *axes* keyword +can be used to estimate the orientation of symmetry axes in the neighborhood of any atom. Only atoms within the cutoff of the pairwise neighbor list are @@ -96,7 +97,7 @@ considered as possible neighbors. Atoms not in the compute group are included in the :math:`N` neighbors used in this calculation. The neighbor list needed to compute this quantity is constructed each -time the calculation is performed (e.g. each time a snapshot of atoms +time the calculation is performed (e.g., each time a snapshot of atoms is dumped). Thus it can be inefficient to compute/dump this quantity too frequently or to have multiple compute/dump commands, each with a *centro/atom* style. @@ -111,11 +112,11 @@ options. If the *axes* keyword setting is *yes*, then a per-atom array is calculated. The first column is the centrosymmetry parameter. The -next three columns are the x, y, and z components of the first +next three columns are the *x*, *y*, and *z* components of the first symmetry axis, followed by the second, and third symmetry axes in -columns 5-7 and 8-10. +columns 5--7 and 8--10. -The centrosymmetry values are unitless values >= 0.0. Their magnitude +The centrosymmetry values are unitless values :math:`\ge 0.0`. Their magnitude depends on the lattice style due to the number of contributing neighbor pairs in the summation in the formula above. And it depends on the local defects surrounding the central atom, as described above. For diff --git a/doc/src/compute_chunk_atom.rst b/doc/src/compute_chunk_atom.rst index 9d36827c25..d151692771 100644 --- a/doc/src/compute_chunk_atom.rst +++ b/doc/src/compute_chunk_atom.rst @@ -6,7 +6,7 @@ compute chunk/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID chunk/atom style args keyword values ... @@ -150,14 +150,14 @@ The *binning* styles perform a spatial binning of atoms, and assign an atom the chunk ID corresponding to the bin number it is in. *Nchunk* is set to the number of bins, which can change if the simulation box size changes. This also depends on the setting of the *units* -keyword; e.g. for *reduced* units the number of chunks may not change -even if the box size does. +keyword (e.g., for *reduced* units the number of chunks may not change +even if the box size does). The *bin/1d*, *bin/2d*, and *bin/3d* styles define bins as 1d layers (slabs), 2d pencils, or 3d boxes. The *dim*, *origin*, and *delta* settings are specified 1, 2, or 3 times. For 2d or 3d bins, there is -no restriction on specifying dim = x before dim = y or z, or dim = y -before dim = z. Bins in a particular *dim* have a bin size in that +no restriction on specifying dim = *x* before dim = *y* or *z*, or dim = *y* +before dim = *z*. Bins in a particular *dim* have a bin size in that dimension given by *delta*\ . In each dimension, bins are defined relative to a specified *origin*, which may be the lower/upper edge of the simulation box (in that dimension), or its center point, or a @@ -170,10 +170,11 @@ boxes aligned with the xyz coordinate axes. For triclinic (non-orthogonal) simulation boxes, the bin faces are parallel to the tilted faces of the simulation box. See the :doc:`Howto triclinic ` page for a discussion of the geometry of triclinic boxes in LAMMPS. As described there, a tilted -simulation box has edge vectors a,b,c. In that nomenclature, bins in -the x dimension have faces with normals in the "b" cross "c" -direction. Bins in y have faces normal to the "a" cross "c" -direction. And bins in z have faces normal to the "a" cross "b" +simulation box has edge vectors :math:`\vec a`, :math:`\vec b`, and +:math:`\vec c`. In that nomenclature, bins in +the *x* dimension have faces with normals in the :math:`\vec b \times \vec c` +direction, bins in *y* have faces normal to the :math:`\vec a \times \vec c` +direction, and bins in *z* have faces normal to the :math:`\vec a \times \vec b` direction. Note that in order to define the size and position of these bins in an unambiguous fashion, the *units* option must be set to *reduced* when using a triclinic simulation box, as noted below. @@ -181,46 +182,46 @@ to *reduced* when using a triclinic simulation box, as noted below. The meaning of *origin* and *delta* for triclinic boxes is as follows. Consider a triclinic box with bins that are 1d layers or slabs in the x dimension. No matter how the box is tilted, an *origin* of 0.0 -means start layers at the lower "b" cross "c" plane of the simulation -box and an *origin* of 1.0 means to start layers at the upper "b" -cross "c" face of the box. A *delta* value of 0.1 in *reduced* units -means there will be 10 layers from 0.0 to 1.0, regardless of the -current size or shape of the simulation box. +means start layers at the lower :math:`\vec b \times \vec c` plane of the +simulation box and an *origin* of 1.0 means to start layers at the upper +:math:`\vec b \times \vec c` face of the box. A *delta* value of 0.1 in +*reduced* units means there will be 10 layers from 0.0 to 1.0, regardless of +the current size or shape of the simulation box. The *bin/sphere* style defines a set of spherical shell bins around the origin (\ *xorig*,\ *yorig*,\ *zorig*\ ), using *nsbin* bins with radii equally spaced between *srmin* and *srmax*\ . This is effectively a 1d vector of bins. For example, if *srmin* = 1.0 and *srmax* = 10.0 and -*nsbin* = 9, then the first bin spans 1.0 < r < 2.0, and the last bin -spans 9.0 < r 10.0. The geometry of the bins is the same whether the -simulation box is orthogonal or triclinic; i.e. the spherical shells +*nsbin* = 9, then the first bin spans :math:`1.0 < r < 2.0`, and the last bin +spans :math:`9.0 < r < 10.0`. The geometry of the bins is the same whether the +simulation box is orthogonal or triclinic (i.e., the spherical shells are not tilted or scaled differently in different dimensions to -transform them into ellipsoidal shells. +transform them into ellipsoidal shells). The *bin/cylinder* style defines bins for a cylinder oriented along the axis *dim* with the axis coordinates in the other two radial -dimensions at (\ *c1*,\ *c2*\ ). For dim = x, c1/c2 = y/z; for dim = y, -c1/c2 = x/z; for dim = z, c1/c2 = x/y. This is effectively a 2d array -of bins. The first dimension is along the cylinder axis, the second -dimension is radially outward from the cylinder axis. The bin size -and positions along the cylinder axis are specified by the *origin* -and *delta* values, the same as for the *bin/1d*, *bin/2d*, and -*bin/3d* styles. There are *ncbin* concentric circle bins in the +dimensions at (\ *c1*,\ *c2*\ ). For dim = *x*, :math:`c_1/c_2 = y/z`; +for dim = *y*, :math:`c_1/c_2 = x/z`; for dim = *z*, +:math:`c_1/c_2 = x/y`. This is effectively a 2d array of bins. The first +dimension is along the cylinder axis, the second dimension is radially outward +from the cylinder axis. The bin size and positions along the cylinder axis are +specified by the *origin* and *delta* values, the same as for the *bin/1d*, +*bin/2d*, and *bin/3d* styles. There are *ncbin* concentric circle bins in the radial direction from the cylinder axis with radii equally spaced between *crmin* and *crmax*\ . For example, if *crmin* = 1.0 and -*crmax* = 10.0 and *ncbin* = 9, then the first bin spans 1.0 < r < -2.0, and the last bin spans 9.0 < r 10.0. The geometry of the bins in +*crmax* = 10.0 and *ncbin* = 9, then the first bin spans :math:`1.0 < r < 2.0` +and the last bin spans :math:`9.0 < r < 10.0`. The geometry of the bins in the radial dimensions is the same whether the simulation box is -orthogonal or triclinic; i.e. the concentric circles are not tilted or +orthogonal or triclinic (i.e., the concentric circles are not tilted or scaled differently in the two different dimensions to transform them -into ellipses. +into ellipses). The created bins (and hence the chunk IDs) are numbered consecutively from 1 to the number of bins = *Nchunk*\ . For *bin2d* and *bin3d*, the numbering varies most rapidly in the first dimension (which could be -x, y, or z), next rapidly in the second dimension, and most slowly in the +*x*, *y*, or *z*), next rapidly in the second dimension, and most slowly in the third dimension. For *bin/sphere*, the bin with smallest radii is chunk -1 and the bni with largest radii is chunk Nchunk = *ncbin*\ . For +1 and the bin with largest radii is chunk Nchunk = *ncbin*\ . For *bin/cylinder*, the numbering varies most rapidly in the dimension along the cylinder axis and most slowly in the radial direction. @@ -236,8 +237,8 @@ assigned to the atom. ---------- The *type* style uses the atom type as the chunk ID. *Nchunk* is set -to the number of atom types defined for the simulation, e.g. via the -:doc:`create_box ` or :doc:`read_data ` commands. +to the number of atom types defined for the simulation (e.g., via the +:doc:`create_box ` or :doc:`read_data ` commands). ---------- @@ -264,8 +265,8 @@ on a quantity calculated and stored by a compute, fix, or variable. In each case, it must be a per-atom quantity. In each case the referenced floating point values are converted to an integer chunk ID as follows. The floating point value is truncated (rounded down) to -an integer value. If the integer value is <= 0, then a chunk ID of 0 -is assigned to the atom. If the integer value is > 0, it becomes the +an integer value. If the integer value is :math:`\le 0`, then a chunk ID of 0 +is assigned to the atom. If the integer value is :math:`> 0`, it becomes the chunk ID to the atom. *Nchunk* is set to the largest chunk ID. Note that this excludes atoms which are not in the specified group or optional region. @@ -362,7 +363,7 @@ If *limit* is set to *Nc* = 0, then no limit is imposed on *Nchunk*, though the *compress* keyword can still be used to reduce *Nchunk*, as described below. -If *Nc* > 0, then the effect of the *limit* keyword depends on whether +If *Nc* :math:`>` 0, then the effect of the *limit* keyword depends on whether the *compress* keyword is also used with a setting of *yes*, and whether the *compress* keyword is specified before the *limit* keyword or after. @@ -374,7 +375,7 @@ First, here is what occurs if *compress yes* is not set. If *limit* is set to *Nc max*, then *Nchunk* is reset to the smaller of *Nchunk* and *Nc*\ . If *limit* is set to *Nc exact*, then *Nchunk* is reset to *Nc*, whether the original *Nchunk* was larger or smaller than *Nc*\ . -If *Nchunk* shrank due to the *limit* setting, then atom chunk IDs > +If *Nchunk* shrank due to the *limit* setting, then atom chunk IDs :math:`>` *Nchunk* will be reset to 0 or *Nchunk*, depending on the setting of the *discard* keyword. If *Nchunk* grew, there will simply be some chunks with no atoms assigned to them. @@ -384,22 +385,22 @@ If *compress yes* is set, and the *compress* keyword comes before the described below, which resets *Nchunk*\ . The *limit* keyword is then applied to the new *Nchunk* value, exactly as described in the preceding paragraph. Note that in this case, all atoms will end up -with chunk IDs <= *Nc*, but their original values (e.g. molecule ID or -compute/fix/variable) may have been > *Nc*, because of the compression -operation. +with chunk IDs :math:`\le` *Nc*, but their original values (e.g., molecule ID +or compute/fix/variable) may have been :math:`>` *Nc*, because of the +compression operation. If *compress yes* is set, and the *compress* keyword comes after the *limit* keyword, then the *limit* value of *Nc* is applied first to -the uncompressed value of *Nchunk*, but only if *Nc* < *Nchunk* +the uncompressed value of *Nchunk*, but only if *Nc* :math:`<` *Nchunk* (whether *Nc max* or *Nc exact* is used). This effectively means all -atoms with chunk IDs > *Nc* have their chunk IDs reset to 0 or *Nc*, +atoms with chunk IDs :math:`>` *Nc* have their chunk IDs reset to 0 or *Nc*, depending on the setting of the *discard* keyword. The compression operation is then performed, which may shrink *Nchunk* further. If -the new *Nchunk* < *Nc* and *limit* = *Nc exact* is specified, then +the new *Nchunk* :math:`<` *Nc* and *limit* = *Nc exact* is specified, then *Nchunk* is reset to *Nc*, which results in extra chunks with no atoms assigned to them. Note that in this case, all atoms will end up with -chunk IDs <= *Nc*, and their original values (e.g. molecule ID or -compute/fix/variable value) will also have been <= *Nc*\ . +chunk IDs :math:`\le` *Nc*, and their original values (e.g., molecule ID or +compute/fix/variable value) will also have been :math:`\le` *Nc*\ . ---------- @@ -601,7 +602,8 @@ be used. For non-orthogonal (triclinic) simulation boxes, only the *reduced* option may be used. A *box* value selects standard distance units as defined by the -:doc:`units ` command, e.g. Angstroms for units = real or metal. +:doc:`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 ` command must have been previously used to define the lattice spacing. A *reduced* value means normalized @@ -615,8 +617,8 @@ scaled by the lattice spacing or reduced value of the *x* dimension. Note that for the *bin/cylinder* style, the radii *crmin* and *crmax* are scaled by the lattice spacing or reduced value of the first -dimension perpendicular to the cylinder axis. E.g. y for an x-axis -cylinder, x for a y-axis cylinder, and x for a z-axis cylinder. +dimension perpendicular to the cylinder axis (e.g., *y* for an *x*-axis +cylinder, *x* for a *y*-axis cylinder, and *x* for a *z*-axis cylinder). ---------- diff --git a/doc/src/compute_chunk_spread_atom.rst b/doc/src/compute_chunk_spread_atom.rst index 1fd260ab2c..dc80ad9ea9 100644 --- a/doc/src/compute_chunk_spread_atom.rst +++ b/doc/src/compute_chunk_spread_atom.rst @@ -6,7 +6,7 @@ compute chunk/spread/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID chunk/spread/atom chunkID input1 input2 ... @@ -18,10 +18,10 @@ Syntax .. parsed-literal:: - c_ID = global vector calculated by a compute with ID - c_ID[I] = Ith column of global array calculated by a compute with ID, I can include wildcard (see below) - f_ID = global vector calculated by a fix with ID - f_ID[I] = Ith column of global array calculated by a fix with ID, I can include wildcard (see below) + c_ID = global vector calculated by a compute with ID + c_ID[I] = Ith column of global array calculated by a compute with ID, I can include wildcard (see below) + f_ID = global vector calculated by a fix with ID + f_ID[I] = Ith column of global array calculated by a fix with ID, I can include wildcard (see below) Examples """""""" diff --git a/doc/src/compute_cluster_atom.rst b/doc/src/compute_cluster_atom.rst index 32954480cc..876186b6b6 100644 --- a/doc/src/compute_cluster_atom.rst +++ b/doc/src/compute_cluster_atom.rst @@ -14,7 +14,7 @@ compute aggregate/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID cluster/atom cutoff compute ID group-ID fragment/atom keyword value ... @@ -69,9 +69,9 @@ fragments or not, based on the *yes* or *no* setting. If the setting is *no* (the default), their fragment IDs are set to 0. An aggregate is defined by combining the rules for clusters and -fragments, i.e. a set of atoms, where each of it is within the cutoff +fragments (i.e., a set of atoms, where each of them is within the cutoff distance from one or more atoms within a fragment that is part of -the same cluster. This measure can be used to track molecular assemblies +the same cluster). This measure can be used to track molecular assemblies like micelles. For computes *cluster/atom* and *aggregate/atom* a neighbor list @@ -92,9 +92,9 @@ style computes. does not apply when using long-range coulomb (\ *coul/long*, *coul/msm*, *coul/wolf* or similar. One way to get around this would be to set special_bond scaling factors to very tiny numbers that are not exactly - zero (e.g. 1.0e-50). Another workaround is to write a dump file, and - use the :doc:`rerun ` command to compute the clusters for - snapshots in the dump file. The rerun script can use a + zero (e.g., :math:`1.0 \times 10^{-50}`). Another workaround is to write a + dump file and use the :doc:`rerun ` command to compute the clusters + for snapshots in the dump file. The rerun script can use a :doc:`special_bonds ` command that includes all pairs in the neighbor list. @@ -114,7 +114,7 @@ any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The per-atom vector values will be an ID > 0, as explained above. +The per-atom vector values will be an ID :math:`> 0`, as explained above. Restrictions """""""""""" @@ -129,5 +129,5 @@ Related commands Default """"""" -The default for fragment/atom is single no. +The default for fragment/atom is single=no. diff --git a/doc/src/compute_cna_atom.rst b/doc/src/compute_cna_atom.rst index 756a9d932c..144a09d467 100644 --- a/doc/src/compute_cna_atom.rst +++ b/doc/src/compute_cna_atom.rst @@ -6,7 +6,7 @@ compute cna/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID cna/atom cutoff @@ -44,20 +44,22 @@ performed on mono-component systems. The CNA calculation can be sensitive to the specified cutoff value. You should insure the appropriate nearest neighbors of an atom are -found within the cutoff distance for the presumed crystal structure. -E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest -neighbors for perfect BCC crystals. These formulas can be used to +found within the cutoff distance for the presumed crystal structure +(e.g., 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest +neighbors for perfect BCC crystals). These formulas can be used to obtain a good cutoff distance: .. math:: - r_{c}^{fcc} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\ - r_{c}^{bcc} = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\ - r_{c}^{hcp} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a} + r_{c}^{\mathrm{fcc}} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) a + \approx 0.8536 a \\ + r_{c}^{\mathrm{bcc}} = & \frac{1}{2}(\sqrt{2} + 1) a + \approx 1.207 a \\ + r_{c}^{\mathrm{hcp}} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) a -where a is the lattice constant for the crystal structure concerned -and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a -for HCP crystals. +where :math:`a` is the lattice constant for the crystal structure concerned +and in the HCP case, :math:`x = (c/a) / 1.633`, where 1.633 is the ideal +:math:`c/a` for HCP crystals. Also note that since the CNA calculation in LAMMPS uses the neighbors of an owned atom to find the nearest neighbors of a ghost atom, the diff --git a/doc/src/compute_cnp_atom.rst b/doc/src/compute_cnp_atom.rst index 59c45107b3..41fdb8324e 100644 --- a/doc/src/compute_cnp_atom.rst +++ b/doc/src/compute_cnp_atom.rst @@ -6,7 +6,7 @@ compute cnp/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID cnp/atom cutoff @@ -28,7 +28,7 @@ Define a computation that calculates the Common Neighborhood Parameter (CNP) for each atom in the group. In solid-state systems the CNP is a useful measure of the local crystal structure around an atom and can be used to characterize whether the -atom is part of a perfect lattice, a local defect (e.g. a dislocation +atom is part of a perfect lattice, a local defect (e.g., a dislocation or stacking fault), or at a surface. The value of the CNP parameter will be 0.0 for atoms not in the @@ -40,7 +40,7 @@ This parameter is computed using the following formula from .. math:: - Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} \left | \sum_{k = 1}^{n_{ij}} \vec{R}_{ik} + \vec{R}_{jk} \right | ^{2} + Q_{i} = \frac{1}{n_i}\sum_{j = 1}^{n_i} \left\lVert \sum_{k = 1}^{n_{ij}} \vec{R}_{ik} + \vec{R}_{jk} \right\rVert^{2} where the index *j* goes over the :math:`n_i` nearest neighbors of atom *i*, and the index *k* goes over the :math:`n_{ij}` common nearest neighbors @@ -58,13 +58,15 @@ obtain a good cutoff distance: .. math:: - r_{c}^{fcc} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) \mathrm{a} \simeq 0.8536 \:\mathrm{a} \\ - r_{c}^{bcc} = & \frac{1}{2}(\sqrt{2} + 1) \mathrm{a} \simeq 1.207 \:\mathrm{a} \\ - r_{c}^{hcp} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) \mathrm{a} + r_{c}^{\mathrm{fcc}} = & \frac{1}{2} \left(\frac{\sqrt{2}}{2} + 1\right) a + \approx 0.8536 a \\ + r_{c}^{\mathrm{bcc}} = & \frac{1}{2}(\sqrt{2} + 1) a + \approx 1.207 a \\ + r_{c}^{\mathrm{hcp}} = & \frac{1}{2}\left(1+\sqrt{\frac{4+2x^{2}}{3}}\right) a -where a is the lattice constant for the crystal structure concerned -and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a -for HCP crystals. +where :math:`a` is the lattice constant for the crystal structure concerned +and in the HCP case, :math:`x = (c/a) / 1.633`, where 1.633 is the ideal +:math:`c/a` for HCP crystals. Also note that since the CNP calculation in LAMMPS uses the neighbors of an owned atom to find the nearest neighbors of a ghost atom, the @@ -81,7 +83,7 @@ cutoff is the argument used with the compute cnp/atom command. LAMMPS will issue a warning if this is not the case. The neighbor list needed to compute this quantity is constructed each -time the calculation is performed (e.g. each time a snapshot of atoms +time the calculation is performed (e.g., each time a snapshot of atoms is dumped). Thus it can be inefficient to compute/dump this quantity too frequently or to have multiple compute/dump commands, each with a *cnp/atom* style. @@ -103,9 +105,9 @@ values: BCC lattice = 0.0 HCP lattice = 4.4 - FCC (111) surface ~ 13.0 - FCC (100) surface ~ 26.5 - FCC dislocation core ~ 11 + FCC (111) surface = 13.0 + FCC (100) surface = 26.5 + FCC dislocation core = 11 Restrictions """""""""""" diff --git a/doc/src/compute_com.rst b/doc/src/compute_com.rst index 203eaaf687..df5373293e 100644 --- a/doc/src/compute_com.rst +++ b/doc/src/compute_com.rst @@ -6,7 +6,7 @@ compute com command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID com @@ -28,7 +28,7 @@ of atoms, including all effects due to atoms passing through periodic boundaries. A vector of three quantities is calculated by this compute, which -are the x,y,z coordinates of the center of mass. +are the :math:`(x,y,z)` coordinates of the center of mass. .. note:: @@ -38,17 +38,18 @@ are the x,y,z coordinates of the center of mass. "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can reset the image flags - (e.g. to 0) before invoking this compute by using the :doc:`set image ` command. + (e.g., to 0) before invoking this compute by using the + :doc:`set image ` command. Output info """"""""""" This compute calculates a global vector of length 3, which can be -accessed by indices 1-3 by any command that uses global vector values +accessed by indices 1--3 by any command that uses global vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The vector values are "intensive". The vector values will be in +The vector values are "intensive." The vector values will be in distance :doc:`units `. Restrictions diff --git a/doc/src/compute_com_chunk.rst b/doc/src/compute_com_chunk.rst index 3165acfbcc..a2df80d5d8 100644 --- a/doc/src/compute_com_chunk.rst +++ b/doc/src/compute_com_chunk.rst @@ -6,7 +6,7 @@ compute com/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID com/chunk chunkID @@ -34,7 +34,7 @@ molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom ` command for a discussion of image flags and how they are set for each atom. You can reset the image flags - (e.g. to 0) before invoking this compute by using the :doc:`set image ` command. + (e.g., to 0) before invoking this compute by using the + :doc:`set image ` command. The simplest way to output the results of the compute com/chunk calculation to a file is to use the :doc:`fix ave/time ` @@ -70,13 +71,13 @@ Output info """"""""""" This compute calculates a global array where the number of rows = the -number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom ` command. The number of columns = -3 for the x,y,z center-of-mass coordinates of each chunk. These +number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom ` command. The number of columns is +3 for the :math:`(x,y,z)` center-of-mass coordinates of each chunk. These values can be accessed by any command that uses global array values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The array values are "intensive". The array values will be in +The array values are "intensive." The array values will be in distance :doc:`units `. Restrictions diff --git a/doc/src/compute_contact_atom.rst b/doc/src/compute_contact_atom.rst index 23b5f4639d..31aa24aa60 100644 --- a/doc/src/compute_contact_atom.rst +++ b/doc/src/compute_contact_atom.rst @@ -6,7 +6,7 @@ compute contact/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID contact/atom group2-ID @@ -44,11 +44,11 @@ accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The per-atom vector values will be a number >= 0.0, as explained +The per-atom vector values will be a number :math:`\ge 0.0`, as explained above. The optional *group2-ID* argument allows to specify from which group atoms -contribute to the coordination number. Default setting is group 'all'. +contribute to the coordination number. Default setting is group 'all.' Restrictions """""""""""" diff --git a/doc/src/compute_coord_atom.rst b/doc/src/compute_coord_atom.rst index bff2a8a8af..b8bd29135b 100644 --- a/doc/src/compute_coord_atom.rst +++ b/doc/src/compute_coord_atom.rst @@ -9,23 +9,23 @@ Accelerator Variants: *coord/atom/kk* Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS - compute ID group-ID coord/atom cstyle args ... + compute ID group-ID coord/atom style args ... * ID, group-ID are documented in :doc:`compute ` command * coord/atom = style name of this compute command -* cstyle = *cutoff* or *orientorder* +* style = *cutoff* or *orientorder* .. parsed-literal:: - *cutoff* args = cutoff [group group2-ID] typeN - cutoff = distance within which to count coordination neighbors (distance units) - group *group2-ID* = select group-ID to restrict which atoms to consider for coordination number (optional) - typeN = atom type for Nth coordination count (see asterisk form below) - *orientorder* args = orientorderID threshold - orientorderID = ID of an orientorder/atom compute - threshold = minimum value of the product of two "connected" atoms + *cutoff* args = cutoff [*group* group2-ID] typeN + cutoff = distance within which to count coordination neighbors (distance units) + *group* group2-ID = select group-ID to restrict which atoms to consider for coordination number (optional) + typeN = atom type for Nth coordination count (see asterisk form below) + *orientorder* args = orientorderID threshold + orientorderID = ID of an orientorder/atom compute + threshold = minimum value of the product of two "connected" atoms Examples """""""" @@ -54,7 +54,7 @@ neighboring atoms, unless selected by type, type range, or group option, are included in the coordination number tally. The optional *group* keyword allows to specify from which group atoms -contribute to the coordination number. Default setting is group 'all'. +contribute to the coordination number. Default setting is group 'all.' The *typeN* keywords allow specification of which atom types contribute to each coordination number. One coordination number is @@ -65,15 +65,15 @@ includes atoms of all types (same as the "\*" format, see below). The *typeN* keywords can be specified in one of two ways. An explicit numeric value can be used, as in the second example above. Or a wild-card asterisk can be used to specify a range of atom types. This -takes the form "\*" or "\*n" or "n\*" or "m\*n". If N = the number of +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 N. A leading asterisk means all types from 1 to n -(inclusive). A trailing asterisk means all types from n to N +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 *orientorder* cstyle calculates the number of "connected" neighbor -atoms J around each central atom I. For this *cstyle*, connected is +atoms *j* around each central atom *i*\ . For this *cstyle*, connected is defined by the orientational order parameter calculated by the :doc:`compute orientorder/atom ` command. This *cstyle* thus allows one to apply the ten Wolde's criterion to @@ -84,16 +84,16 @@ The ID of the previously specified :doc:`compute orientorder/atom ` doc page for an overview of LAMMPS output options. -The per-atom vector or array values will be a number >= 0.0, as +The per-atom vector or array values will be a number :math:`\ge 0.0`, as explained above. Restrictions diff --git a/doc/src/compute_damage_atom.rst b/doc/src/compute_damage_atom.rst index 3847a4de66..b75a3ebc57 100644 --- a/doc/src/compute_damage_atom.rst +++ b/doc/src/compute_damage_atom.rst @@ -6,7 +6,7 @@ compute damage/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID damage/atom @@ -48,7 +48,7 @@ any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The per-atom vector values are unitless numbers (damage) >= 0.0. +The per-atom vector values are unitless numbers (damage) :math:`\ge 0.0`. Restrictions """""""""""" diff --git a/doc/src/compute_dihedral.rst b/doc/src/compute_dihedral.rst index d4198dde3c..1d987ec12f 100644 --- a/doc/src/compute_dihedral.rst +++ b/doc/src/compute_dihedral.rst @@ -6,7 +6,7 @@ compute dihedral command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID dihedral @@ -34,10 +34,12 @@ total energy contributed by one or more of the hybrid sub-styles. Output info """"""""""" -This compute calculates a global vector of length N where N is the -number of sub_styles defined by the :doc:`dihedral_style hybrid ` command. which can be accessed by indices -1-N. These values can be used by any command that uses global scalar -or vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +This compute calculates a global vector of length :math:`N`, where :math:`N` +is the number of sub_styles defined by the +:doc:`dihedral_style hybrid ` command, which can be accessed by +the indices 1 through :math:`N`. These values can be used by any command that +uses global scalar or vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The vector values are "extensive" and will be in energy diff --git a/doc/src/compute_dihedral_local.rst b/doc/src/compute_dihedral_local.rst index 82d3c3ab72..291b870373 100644 --- a/doc/src/compute_dihedral_local.rst +++ b/doc/src/compute_dihedral_local.rst @@ -6,7 +6,7 @@ compute dihedral/local command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID dihedral/local value1 value2 ... keyword args ... @@ -35,7 +35,6 @@ Examples .. code-block:: LAMMPS compute 1 all dihedral/local phi - compute 1 all dihedral/local phi v_cos set phi p Description @@ -46,25 +45,26 @@ interactions. The number of datums generated, aggregated across all processors, equals the number of dihedral angles in the system, modified by the group parameter as explained below. -The value *phi* is the dihedral angle, as defined in the diagram on -the :doc:`dihedral_style ` doc page. +The value *phi* (:math:`\phi`) is the dihedral angle, as defined in the diagram +on the :doc:`dihedral_style ` doc page. -The value *v_name* can be used together with the *set* keyword to -compute a user-specified function of the dihedral angle phi. The -*name* specified for the *v_name* value is the name of an :doc:`equal-style variable ` which should evaluate a formula based on a -variable which will store the angle phi. This other variable must +The value *v_name* can be used together with the *set* keyword to compute a +user-specified function of the dihedral angle :math:`\phi`. The *name* +specified for the *v_name* value is the name of an +:doc:`equal-style variable ` which should evaluate a formula based on +a variable which will store the angle :math:`\phi`. This other variable must be an :doc:`internal-style variable ` defined in the input script; its initial numeric value can be anything. It must be an internal-style variable, because this command resets its value directly. The *set* keyword is used to identify the name of this -other variable associated with phi. +other variable associated with :math:`\phi`. -Note that the value of phi for each angle which stored in the internal +Note that the value of :math:`\phi` for each angle which stored in the internal variable is in radians, not degrees. As an example, these commands can be added to the bench/in.rhodo -script to compute the cosine and cosine\^2 of every dihedral angle in -the system and output the statistics in various ways: +script to compute the :math:`\cos\phi` and :math:`\cos^2\phi` of every dihedral +angle in the system and output the statistics in various ways: .. code-block:: LAMMPS @@ -81,19 +81,18 @@ the system and output the statistics in various ways: fix 10 all ave/histo 10 10 100 -1 1 20 c_2[2] mode vector file tmp.histo -The :doc:`dump local ` command will output the angle, -cosine(angle), cosine\^2(angle) for every dihedral in the system. The -:doc:`thermo_style ` command will print the average of +The :doc:`dump local ` command will output the angle (:math:`\phi`), +:math:`\cos(\phi)`, and :math:`\cos^2(\phi)` for every dihedral in the system. +The :doc:`thermo_style ` command will print the average of those quantities via the :doc:`compute reduce ` command with thermo output. And the :doc:`fix ave/histo ` -command will histogram the cosine(angle) values and write them to a -file. +command will histogram the cosine(angle) values and write them to a file. ---------- The local data stored by this command is generated by looping over all the atoms owned on a processor and their dihedrals. A dihedral will -only be included if all 4 atoms in the dihedral are in the specified +only be included if all four atoms in the dihedral are in the specified compute group. Note that as atoms migrate from processor to processor, there will be @@ -101,7 +100,8 @@ no consistent ordering of the entries within the local vector or array from one timestep to the next. The only consistency that is guaranteed is that the ordering on a particular timestep will be the same for local vectors or arrays generated by other compute commands. -For example, dihedral output from the :doc:`compute property/local ` command can be combined +For example, dihedral output from the +:doc:`compute property/local ` command can be combined with data from this command and output by the :doc:`dump local ` command in a consistent way. @@ -120,9 +120,10 @@ This compute calculates a local vector or local array depending on the number of values. The length of the vector or number of rows in the array is the number of dihedrals. If a single value is specified, a local vector is produced. If two or more values are specified, a -local array is produced where the number of columns = the number of +local array is produced where the number of columns is equal to the number of values. The vector or array can be accessed by any command that uses -local values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +local values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The output for *phi* will be in degrees. diff --git a/doc/src/compute_dilatation_atom.rst b/doc/src/compute_dilatation_atom.rst index 0e3159ffe7..8e3c86a4af 100644 --- a/doc/src/compute_dilatation_atom.rst +++ b/doc/src/compute_dilatation_atom.rst @@ -6,12 +6,12 @@ compute dilatation/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID dilatation/atom * ID, group-ID are documented in compute command -* dilation/atom = style name of this compute command +* dilatation/atom = style name of this compute command Examples """""""" @@ -30,13 +30,13 @@ for an overview of LAMMPS commands for Peridynamics modeling. For small deformation, dilatation of is the measure of the volumetric strain. -The dilatation "theta" for each peridynamic particle I is calculated -as a sum over its neighbors with unbroken bonds, where the -contribution of the IJ pair is a function of the change in bond length +The dilatation :math:`\theta` for each peridynamic particle :math:`i` is +calculated as a sum over its neighbors with unbroken bonds, where the +contribution of the :math:`ij` pair is a function of the change in bond length (versus the initial length in the reference state), the volume fraction of the particles and an influence function. See the -`PDLAMMPS user guide `_ for a formal -definition of dilatation. +`PDLAMMPS user guide `_ for +a formal definition of dilatation. This command can only be used with a subset of the Peridynamic :doc:`pair styles `: peri/lps, peri/ves and peri/eps. @@ -51,13 +51,14 @@ any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The per-atom vector values are unitless numbers (theta) >= 0.0. +The per-atom vector values are unitless numbers :math:`(\theta \ge 0.0)`. Restrictions """""""""""" This compute is part of the PERI package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. Related commands """""""""""""""" diff --git a/doc/src/compute_dipole.rst b/doc/src/compute_dipole.rst index 243efc0576..7fb4b54fab 100644 --- a/doc/src/compute_dipole.rst +++ b/doc/src/compute_dipole.rst @@ -6,13 +6,13 @@ compute dipole command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS - compute ID group-ID dipole charge-correction + compute ID group-ID dipole arg * ID, group-ID are documented in :doc:`compute ` command * dipole = style name of this compute command -* charge-correction = *mass* or *geometry*, use COM or geometric center for charged chunk correction (optional) +* arg = *mass* or *geometry* = use COM or geometric center for charged chunk correction (optional) Examples """""""" @@ -43,7 +43,7 @@ and per-atom dipole moments, if present, contribute to the computed dipole. :doc:`dump custom ` command for a discussion of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are - set for each atom. You can reset the image flags (e.g. to 0) before + set for each atom. You can reset the image flags (e.g., to 0) before invoking this compute by using the :doc:`set image ` command. Output info @@ -54,8 +54,9 @@ the computed dipole moment and a global vector of length 3 with the dipole vector. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The computed values are "intensive". The array values will be in -dipole units, i.e. charge units times distance :doc:`units `. +The computed values are "intensive." The array values will be in +dipole units (i.e., charge :doc:`units ` times distance +:doc:`units `). Restrictions """""""""""" diff --git a/doc/src/compute_dipole_chunk.rst b/doc/src/compute_dipole_chunk.rst index fc1e8d7709..24e6442a63 100644 --- a/doc/src/compute_dipole_chunk.rst +++ b/doc/src/compute_dipole_chunk.rst @@ -6,14 +6,14 @@ compute dipole/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS - compute ID group-ID dipole/chunk chunkID charge-correction + compute ID group-ID dipole/chunk chunkID arg * ID, group-ID are documented in :doc:`compute ` command * dipole/chunk = style name of this compute command * chunkID = ID of :doc:`compute chunk/atom ` command -* charge-correction = *mass* or *geometry*, use COM or geometric center for charged chunk correction (optional) +* arg = *mass* or *geometry* = use COM or geometric center for charged chunk correction (optional) Examples """""""" @@ -38,8 +38,8 @@ or atoms in a spatial bin. See the :doc:`compute chunk/atom details of how chunks can be defined and examples of how they can be used to measure properties of a system. -This compute calculates the x,y,z coordinates of the dipole vector and -the total dipole moment for each chunk, which includes all effects due +This compute calculates the :math:`(x,y,z)` coordinates of the dipole vector +and the total dipole moment for each chunk, which includes all effects due to atoms passing through periodic boundaries. For chunks with a net charge the resulting dipole is made position independent by subtracting the position vector of the center of mass or geometric center times the @@ -62,7 +62,7 @@ chunk IDs. "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can reset the image flags - (e.g. to 0) before invoking this compute by using the :doc:`set image + (e.g., to 0) before invoking this compute by using the :doc:`set image ` command. The simplest way to output the results of the compute com/chunk @@ -80,14 +80,15 @@ Output info This compute calculates a global array where the number of rows = the number of chunks *Nchunk* as calculated by the specified :doc:`compute -chunk/atom ` command. The number of columns = 4 for -the x,y,z dipole vector components and the total dipole of each +chunk/atom ` command. The number of columns is 4 for +the :math:`(x,y,z)` dipole vector components and the total dipole of each chunk. These values can be accessed by any command that uses global array values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The array values are "intensive". The array values will be in -dipole units, i.e. charge units times distance :doc:`units `. +The array values are "intensive." The array values will be in +dipole units (i.e., charge :doc:`units ` times distance +:doc:`units `). Restrictions """""""""""" diff --git a/doc/src/compute_displace_atom.rst b/doc/src/compute_displace_atom.rst index 688e73d914..fc063cea50 100644 --- a/doc/src/compute_displace_atom.rst +++ b/doc/src/compute_displace_atom.rst @@ -6,7 +6,7 @@ compute displace/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID displace/atom @@ -35,9 +35,9 @@ atom in the group from its original (reference) coordinates, including all effects due to atoms passing through periodic boundaries. A vector of four quantities per atom is calculated by this compute. -The first 3 elements of the vector are the dx,dy,dz displacements. -The fourth component is the total displacement, i.e. sqrt(dx\*dx + dy\*dy + -dz\*dz). +The first three elements of the vector are the :math:`(dx,dy,dz)` +displacements. The fourth component is the total displacement +(i.e., :math:`\sqrt{dx^2 + dy^2 + dz^2}`). The displacement of an atom is from its original position at the time the compute command was issued. The value of the displacement will be @@ -50,7 +50,7 @@ the compute command was issued. The value of the displacement will be ` command for a discussion of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You - can reset the image flags (e.g. to 0) before invoking this compute + can reset the image flags (e.g., to 0) before invoking this compute by using the :doc:`set image ` command. .. note:: @@ -60,7 +60,7 @@ the compute command was issued. The value of the displacement will be you should use the same ID for this compute, as in the original run. This is so that the fix this compute creates to store per-atom quantities will also have the same ID, and thus be initialized - correctly with time=0 atom coordinates from the restart file. + correctly with time = 0 atom coordinates from the restart file. ---------- @@ -95,14 +95,15 @@ something like the following commands: refresh c_dsp delay 100 The :doc:`dump_modify thresh ` command will only output -atoms that have displaced more than 0.6 Angstroms on each snapshot -(assuming metal units). The dump_modify *refresh* option triggers a +atoms that have displaced more than :math:`0.6~\mathrm{\mathring A}` on each +snapshot (assuming metal units). The dump_modify *refresh* option triggers a call to this compute at the end of every dump. -The *refresh* argument for this compute is the ID of an :doc:`atom-style variable ` which calculates a Boolean value (0 or 1) +The *refresh* argument for this compute is the ID of an +:doc:`atom-style variable ` which calculates a Boolean value (0 or 1) based on the same criterion used by dump_modify thresh. This compute -evaluates the atom-style variable. For each atom that returns 1 -(true), the original (reference) coordinates of the atom (stored by +evaluates the atom-style variable. For each atom that returns 1 (true), +the original (reference) coordinates of the atom (stored by this compute) are updated. The effect of these commands is that a particular atom will only be @@ -125,8 +126,8 @@ would be empty. Output info """"""""""" -This compute calculates a per-atom array with 4 columns, which can be -accessed by indices 1-4 by any command that uses per-atom values from +This compute calculates a per-atom array with four columns, which can be +accessed by indices 1--4 by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. diff --git a/doc/src/compute_dpd.rst b/doc/src/compute_dpd.rst index bc6e1d2321..16fa9279ff 100644 --- a/doc/src/compute_dpd.rst +++ b/doc/src/compute_dpd.rst @@ -6,7 +6,7 @@ compute dpd command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID dpd @@ -24,9 +24,9 @@ Description """"""""""" Define a computation that accumulates the total internal conductive -energy (:math:`U^{cond}`), the total internal mechanical energy -(:math:`U^{mech}`), the total chemical energy (:math:`U^{chem}`) -and the *harmonic* average of the internal temperature (:math:`\theta_{avg}`) +energy (:math:`U^{\text{cond}}`), the total internal mechanical energy +(:math:`U^{\text{mech}}`), the total chemical energy (:math:`U^\text{chem}`) +and the *harmonic* average of the internal temperature (:math:`\theta_\text{avg}`) for the entire system of particles. See the :doc:`compute dpd/atom ` command if you want per-particle internal energies and internal temperatures. @@ -36,22 +36,24 @@ relations: .. math:: - U^{cond} = & \displaystyle\sum_{i=1}^{N} u_{i}^{cond} \\ - U^{mech} = & \displaystyle\sum_{i=1}^{N} u_{i}^{mech} \\ - U^{chem} = & \displaystyle\sum_{i=1}^{N} u_{i}^{chem} \\ - U = & \displaystyle\sum_{i=1}^{N} (u_{i}^{cond} + u_{i}^{mech} + u_{i}^{chem}) \\ - \theta_{avg} = & (\frac{1}{N}\displaystyle\sum_{i=1}^{N} \frac{1}{\theta_{i}})^{-1} \\ + U^\text{cond} = & \sum_{i=1}^{N} u_{i}^\text{cond} \\ + U^\text{mech} = & \sum_{i=1}^{N} u_{i}^\text{mech} \\ + U^\text{chem} = & \sum_{i=1}^{N} u_{i}^\text{chem} \\ + U = & \sum_{i=1}^{N} (u_{i}^\text{cond} + + u_{i}^\text{mech} + u_{i}^\text{chem}) \\ + \theta_{avg} = & \biggl(\frac{1}{N}\sum_{i=1}^{N} + \frac{1}{\theta_{i}}\biggr)^{-1} \\ -where :math:`N` is the number of particles in the system +where :math:`N` is the number of particles in the system. ---------- Output info """"""""""" -This compute calculates a global vector of length 5 (:math:`U^{cond}`, -:math:`U^{mech}`, :math:`U^{chem}`, :math:`\theta_{avg}`, :math:`N`), -which can be accessed by indices 1-5. +This compute calculates a global vector of length 5 (:math:`U^\text{cond}`, +:math:`U^\text{mech}`, :math:`U^\text{chem}`, :math:`\theta_\text{avg}`, +:math:`N`), which can be accessed by indices 1 through 5. See the :doc:`Howto output ` page for an overview of LAMMPS output options. @@ -61,7 +63,8 @@ Restrictions """""""""""" This command is part of the DPD-REACT package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. +See the :doc:`Build package ` page for more info. This command also requires use of the :doc:`atom_style dpd ` command. diff --git a/doc/src/compute_dpd_atom.rst b/doc/src/compute_dpd_atom.rst index 6104c4a273..7b38b8ff4f 100644 --- a/doc/src/compute_dpd_atom.rst +++ b/doc/src/compute_dpd_atom.rst @@ -6,7 +6,7 @@ compute dpd/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID dpd/atom @@ -23,29 +23,28 @@ Examples Description """"""""""" -Define a computation that accesses the per-particle internal -conductive energy (:math:`u^{cond}`), internal mechanical -energy (:math:`u^{mech}`), internal chemical energy (:math:`u^{chem}`) -and internal temperatures (:math:`\theta`) for each particle in a group. +Define a computation that accesses the per-particle internal conductive energy +(:math:`u^\text{cond}`), internal mechanical energy (:math:`u^\text{mech}`), +internal chemical energy (:math:`u^\text{chem}`) and internal temperatures +(:math:`\theta`) for each particle in a group. See the :doc:`compute dpd ` command if you want the total internal conductive energy, the total internal mechanical energy, the -total chemical energy and -average internal temperature of the entire system or group of dpd -particles. +total chemical energy and average internal temperature of the entire system or +group of dpd particles. Output info """"""""""" -This compute calculates a per-particle array with 4 columns (:math:`u^{cond}`, -:math:`u^{mech}`, :math:`u^{chem}`, :math:`\theta`), which can be accessed -by indices 1-4 by any +This compute calculates a per-particle array with four columns +(:math:`u^\text{cond}`, :math:`u^\text{mech}`, :math:`u^\text{chem}`, +:math:`\theta`), which can be accessed by indices 1--4 by any command that uses per-particle values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The per-particle array values will be in energy (:math:`u^{cond}`, -:math:`u^{mech}`, :math:`u^{chem}`) -and temperature (:math:`theta`) :doc:`units `. +The per-particle array values will be in energy (:math:`u^\text{cond}`, +:math:`u^\text{mech}`, :math:`u^\text{chem}`) +and temperature (:math:`\theta`) :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_edpd_temp_atom.rst b/doc/src/compute_edpd_temp_atom.rst index 3568a6364f..d376511ec0 100644 --- a/doc/src/compute_edpd_temp_atom.rst +++ b/doc/src/compute_edpd_temp_atom.rst @@ -6,7 +6,7 @@ compute edpd/temp/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID edpd/temp/atom diff --git a/doc/src/compute_efield_atom.rst b/doc/src/compute_efield_atom.rst index a3d2cb888d..1e63264b2a 100644 --- a/doc/src/compute_efield_atom.rst +++ b/doc/src/compute_efield_atom.rst @@ -6,12 +6,19 @@ compute efield/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS - compute ID group-ID efield/atom + compute ID group-ID efield/atom keyword val * ID, group-ID are documented in :doc:`compute ` command * efield/atom = style name of this compute command +* zero or more keyword/value pairs may be appended +* keyword = *pair* or *kspace* + + .. parsed-literal:: + + *pair* args = *yes* or *no* + *kspace* args = *yes* or *no* Examples """""""" @@ -23,10 +30,10 @@ Examples Used in input scripts: - .. parsed-literal:: +.. parsed-literal:: - examples/PACKAGES/dielectric/in.confined - examples/PACKAGES/dielectric/in.nopbc + examples/PACKAGES/dielectric/in.confined + examples/PACKAGES/dielectric/in.nopbc Description """"""""""" diff --git a/doc/src/compute_entropy_atom.rst b/doc/src/compute_entropy_atom.rst index e3d585dfde..78f784ff75 100644 --- a/doc/src/compute_entropy_atom.rst +++ b/doc/src/compute_entropy_atom.rst @@ -6,24 +6,23 @@ compute entropy/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID entropy/atom sigma cutoff keyword value ... * ID, group-ID are documented in :doc:`compute ` command * entropy/atom = style name of this compute command -* sigma = width of gaussians used in the g(r) smoothing -* cutoff = cutoff for the g(r) calculation +* sigma = width of Gaussians used in the :math:`g(r)` smoothing +* cutoff = cutoff for the :math:`g(r)` calculation * one or more keyword/value pairs may be appended .. parsed-literal:: keyword = *avg* or *local* - *avg* values = *yes* or *no* cutoff2 - *yes* = average the pair entropy over neighbors - *no* = do not average the pair entropy over neighbors + *avg* args = neigh cutoff2 + neigh value = *yes* or *no* = whether to average the pair entropy over neighbors cutoff2 = cutoff for the averaging over neighbors - *local* values = *yes* or *no* = use the local density around each atom to normalize the g(r) + *local* arg = *yes* or *no* = use the local density around each atom to normalize the g(r) Examples """""""" @@ -53,31 +52,32 @@ This parameter for atom i is computed using the following formula from s_S^i=-2\pi\rho k_B \int\limits_0^{r_m} \left [ g(r) \ln g(r) - g(r) + 1 \right ] r^2 dr -where r is a distance, g(r) is the radial distribution function of atom -i and rho is the density of the system. The g(r) computed for each -atom i can be noisy and therefore it is smoothed using: +where :math:`r` is a distance, :math:`g(r)` is the radial distribution function +of atom :math:`i`, and :math:`\rho` is the density of the system. +The :math:`g(r)` computed for each atom :math:`i` can be noisy and therefore it +is smoothed using .. math:: g_m^i(r) = \frac{1}{4 \pi \rho r^2} \sum\limits_{j} \frac{1}{\sqrt{2 \pi \sigma^2}} e^{-(r-r_{ij})^2/(2\sigma^2)} -where the sum in j goes through the neighbors of atom i, and :math:`\sigma` -is a parameter to control the smoothing. +where the sum over :math:`j` goes through the neighbors of atom :math:`i` and +:math:`\sigma` is a parameter to control the smoothing. The input parameters are *sigma* the smoothing parameter :math:`\sigma`, -and the *cutoff* for the calculation of g(r). +and the *cutoff* for the calculation of :math:`g(r)`. If the keyword *avg* has the setting *yes*, then this compute also -averages the parameter over the neighbors of atom i according to: +averages the parameter over the neighbors of atom :math:`i` according to .. math:: - \left< s_S^i \right> = \frac{\sum_j s_S^j + s_S^i}{N + 1} + \left< s_S^i \right> = \frac{\sum_j s_S^j + s_S^i}{N + 1}, -where the sum j goes over the neighbors of atom i and N is the number -of neighbors. This procedure provides a sharper distinction between -order and disorder environments. In this case the input parameter -*cutoff2* is the cutoff for the averaging over the neighbors and +where the sum over :math:`j` goes over the neighbors of atom :math:`i` and +:math:`N` is the number of neighbors. This procedure provides a sharper +distinction between order and disorder environments. In this case the input +parameter *cutoff2* is the cutoff for the averaging over the neighbors and must also be specified. If the *avg yes* option is used, the effective cutoff of the neighbor @@ -90,14 +90,14 @@ to increase the skin of the neighbor list with: See :doc:`neighbor ` for details. -If the *local yes* option is used, the g(r) is normalized by the +If the *local yes* option is used, the :math:`g(r)` is normalized by the local density around each atom, that is to say the density around each atom is the number of neighbors within the neighbor list cutoff divided by the corresponding volume. This option can be useful when dealing with inhomogeneous systems such as those that have surfaces. Here are typical input parameters for fcc aluminum (lattice -constant 4.05 Angstroms), +constant :math:`4.05~\mathrm{\mathring A}`), .. parsed-literal:: @@ -114,7 +114,8 @@ Output info By default, this compute calculates the pair entropy value for each atom as a per-atom vector, which can be accessed by any command that -uses per-atom values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +uses per-atom values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The pair entropy values have units of the Boltzmann constant. They are diff --git a/doc/src/compute_erotate_asphere.rst b/doc/src/compute_erotate_asphere.rst index 2b4edc8017..44415c63cc 100644 --- a/doc/src/compute_erotate_asphere.rst +++ b/doc/src/compute_erotate_asphere.rst @@ -6,7 +6,7 @@ compute erotate/asphere command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID erotate/asphere @@ -30,9 +30,9 @@ ellipsoids, or line segments, or triangles. See the for descriptions of these options. For all 3 types of particles, the rotational kinetic energy is -computed as 1/2 I w\^2, where I is the inertia tensor for the -aspherical particle and w is its angular velocity, which is computed -from its angular momentum if needed. +computed as :math:`\frac12 I \omega^2`, where :math:`I` is the inertia tensor +for the aspherical particle and :math:`\omega` is its angular velocity, which +is computed from its angular momentum if needed. .. note:: @@ -48,7 +48,7 @@ used by any command that uses a global scalar value from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "extensive". The +The scalar value calculated by this compute is "extensive." The scalar value will be in energy :doc:`units `. Restrictions @@ -65,7 +65,7 @@ This compute requires that triangular particles atoms store a size and shape and quaternion orientation and angular momentum as defined by the :doc:`atom_style tri ` command. -All particles in the group must be finite-size. They cannot be point +All particles in the group must be of finite size. They cannot be point particles. Related commands diff --git a/doc/src/compute_erotate_rigid.rst b/doc/src/compute_erotate_rigid.rst index acbcf5cb0c..1e03a2316c 100644 --- a/doc/src/compute_erotate_rigid.rst +++ b/doc/src/compute_erotate_rigid.rst @@ -6,7 +6,7 @@ compute erotate/rigid command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID erotate/rigid fix-ID @@ -25,18 +25,20 @@ Description """"""""""" Define a computation that calculates the rotational kinetic energy of -a collection of rigid bodies, as defined by one of the :doc:`fix rigid ` command variants. +a collection of rigid bodies, as defined by one of the +:doc:`fix rigid ` command variants. -The rotational energy of each rigid body is computed as 1/2 I Wbody\^2, -where I is the inertia tensor for the rigid body, and Wbody is its -angular velocity vector. Both I and Wbody are in the frame of -reference of the rigid body, i.e. I is diagonalized. +The rotational energy of each rigid body is computed as +:math:`\frac12 I \omega_\text{body}^2`, +where :math:`I` is the inertia tensor for the rigid body and +:math:`\omega_\text{body}` is its angular velocity vector. +Both :math:`I` and :math:`\omega_\text{body}` are in the frame of +reference of the rigid body (i.e., :math:`I` is diagonal). The *fix-ID* should be the ID of one of the :doc:`fix rigid ` commands which defines the rigid bodies. The group specified in the compute command is ignored. The rotational energy of all the rigid -bodies defined by the fix rigid command in included in the -calculation. +bodies defined by the fix rigid command in included in the calculation. Output info """"""""""" @@ -46,14 +48,15 @@ of all the rigid bodies). This value can be used by any command that uses a global scalar value from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "extensive". The +The scalar value calculated by this compute is "extensive." The scalar value will be in energy :doc:`units `. Restrictions """""""""""" This compute is part of the RIGID package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. Related commands """""""""""""""" diff --git a/doc/src/compute_erotate_sphere.rst b/doc/src/compute_erotate_sphere.rst index 6890f18212..28b0052b89 100644 --- a/doc/src/compute_erotate_sphere.rst +++ b/doc/src/compute_erotate_sphere.rst @@ -6,7 +6,7 @@ compute erotate/sphere command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID erotate/sphere @@ -26,8 +26,9 @@ Description Define a computation that calculates the rotational kinetic energy of a group of spherical particles. -The rotational energy is computed as 1/2 I w\^2, where I is the moment -of inertia for a sphere and w is the particle's angular velocity. +The rotational energy is computed as :math:`\frac12 I \omega^2`, +where :math:`I` is the moment of inertia for a sphere and :math:`\omega` +is the particle's angular velocity. .. note:: @@ -43,7 +44,7 @@ used by any command that uses a global scalar value from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "extensive". The +The scalar value calculated by this compute is "extensive." The scalar value will be in energy :doc:`units `. Restrictions diff --git a/doc/src/compute_erotate_sphere_atom.rst b/doc/src/compute_erotate_sphere_atom.rst index 76025b36f7..611cd83c01 100644 --- a/doc/src/compute_erotate_sphere_atom.rst +++ b/doc/src/compute_erotate_sphere_atom.rst @@ -6,7 +6,7 @@ compute erotate/sphere/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID erotate/sphere/atom @@ -26,8 +26,9 @@ Description Define a computation that calculates the rotational kinetic energy for each particle in a group. -The rotational energy is computed as 1/2 I w\^2, where I is the moment -of inertia for a sphere and w is the particle's angular velocity. +The rotational energy is computed as :math:`\frac12 I \omega^2`, where +:math:`I` is the moment of inertia for a sphere and :math:`\omega` is the +particle's angular velocity. .. note:: @@ -36,8 +37,7 @@ of inertia for a sphere and w is the particle's angular velocity. as in 3d. The value of the rotational kinetic energy will be 0.0 for atoms not -in the specified compute group or for point particles with a radius = -0.0. +in the specified compute group or for point particles with a radius of 0.0. Output info """"""""""" diff --git a/doc/src/compute_event_displace.rst b/doc/src/compute_event_displace.rst index 6cf04e83ba..f8911e1224 100644 --- a/doc/src/compute_event_displace.rst +++ b/doc/src/compute_event_displace.rst @@ -6,7 +6,7 @@ compute event/displace command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID event/displace threshold @@ -27,10 +27,9 @@ Description Define a computation that flags an "event" if any particle in the group has moved a distance greater than the specified threshold distance when compared to a previously stored reference state -(i.e. the previous event). This compute is typically used in +(i.e., the previous event). This compute is typically used in conjunction with the :doc:`prd ` and :doc:`tad ` commands, -to detect if a transition -to a new minimum energy basin has occurred. +to detect if a transition to a new minimum energy basin has occurred. This value calculated by the compute is equal to 0 if no particle has moved far enough, and equal to 1 if one or more particles have moved @@ -51,7 +50,7 @@ used by any command that uses a global scalar value from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The +The scalar value calculated by this compute is "intensive." The scalar value will be a 0 or 1 as explained above. Restrictions diff --git a/doc/src/compute_fabric.rst b/doc/src/compute_fabric.rst index 3ded3d7adc..f1a5d3d7f9 100644 --- a/doc/src/compute_fabric.rst +++ b/doc/src/compute_fabric.rst @@ -6,9 +6,9 @@ compute fabric command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS - compute ID group-ID fabric cutoff attribute1 attribute2 ... keyword values ... + compute ID group-ID fabric cutoff attribute ... keyword values ... * ID, group-ID are documented in :doc:`compute ` command * fabric = style name of this compute command @@ -20,6 +20,7 @@ Syntax *radius* = cutoffs determined based on atom diameters (atom style sphere) * one or more attributes may be appended +* attribute = *contact* or *branch* or *force/normal* or *force/tangential* .. parsed-literal:: @@ -63,7 +64,7 @@ tangential force tensor. The contact tensor is calculated as .. math:: - C_{ab} = \frac{15}{2} (\phi_{ab} - \mathrm{tr}(\phi) \delta_{ab}) + C_{ab} = \frac{15}{2} (\phi_{ab} - \mathrm{Tr}(\phi) \delta_{ab}) where :math:`a` and :math:`b` are the :math:`x`, :math:`y`, :math:`z` directions, :math:`\delta_{ab}` is the Kronecker delta function, and @@ -75,13 +76,14 @@ the tensor :math:`\phi` is defined as where :math:`n` loops over the :math:`N_p` pair interactions in the simulation, :math:`r_{a}` is the :math:`a` component of the radial vector between the -two pairwise interacting particles, and :math:`r` is the magnitude of the radial vector. +two pairwise interacting particles, and :math:`r` is the magnitude of the +radial vector. The branch tensor is calculated as .. math:: - B_{ab} = \frac{15}{6 \mathrm{tr}(D)} (D_{ab} - \mathrm{tr}(D) \delta_{ab}) + B_{ab} = \frac{15}{6 \mathrm{Tr}(D)} (D_{ab} - \mathrm{Tr}(D) \delta_{ab}) where the tensor :math:`D` is defined as @@ -91,14 +93,15 @@ where the tensor :math:`D` is defined as \frac{1}{N_c (r^2 + C_{cd} r_c r_d)} \frac{r_{a} r_{b}}{r} -where :math:`N_c` is the total number of contacts in the system and the subscripts -:math:`c` and :math:`d` indices are summed according to Einstein notation. +where :math:`N_c` is the total number of contacts in the system and the +subscripts :math:`c` and :math:`d` indices are summed according to Einstein +notation. The normal force fabric tensor is calculated as .. math:: - F^n_{ab} = \frac{15}{6 \mathrm{tr}(N)} (N_{ab} - \mathrm{tr}(N) \delta_{ab}) + F^n_{ab} = \frac{15}{6\, \mathrm{Tr}(N)} (N_{ab} - \mathrm{Tr}(N) \delta_{ab}) where the tensor :math:`N` is defined as @@ -116,7 +119,7 @@ as .. math:: - F^t_{ab} = \frac{15}{9 \mathrm{tr}(N)} (T_{ab} - \mathrm{tr}(T) \delta_{ab}) + F^t_{ab} = \frac{15}{9\, \mathrm{Tr}(N)} (T_{ab} - \mathrm{Tr}(T) \delta_{ab}) where the tensor :math:`T` is defined as @@ -133,21 +136,23 @@ Interactions between two atoms are only included in calculations if the atom typ are in the two lists. Each list consists of a series of type ranges separated by commas. The range can be specified as a single numeric value, or a wildcard asterisk can be used to specify a range -of values. This takes the form "\*" or "\*n" or "n\*" or "m\*n". For -example, if M = the number of atom types, then an asterisk with no numeric -values means all types from 1 to M. A leading asterisk means all types -from 1 to n (inclusive). A trailing asterisk means all types from n to M -(inclusive). A middle asterisk means all types from m to n (inclusive). -Multiple *type/include* keywords may be added. +of values. This takes the form "\*" or "\*n" or "m\*" or "m\*n". For +example, if :math:`M` is the number of atom types, then an asterisk with no +numeric values means all types from 1 to :math:`M`. A leading asterisk means +all types from 1 to n (inclusive). A trailing asterisk means all types from +m to :math:`M` (inclusive). A middle asterisk means all types from m to n +(inclusive). Multiple *type/include* keywords may be added. Output info """"""""""" -This compute calculates a local vector of doubles and a scalar. The vector stores the -unique components of the first requested tensor in the order xx, yy, zz, xy, xz, yz -followed by the same components for all subsequent tensors. The length of the vector -is therefore six times the number of requested tensors. The scalar output is the -number of pairwise interactions included in the calculation of the fabric tensor. +This compute calculates a local vector of doubles and a scalar. The vector +stores the unique components of the first requested tensor in the order +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz` +followed by the same components for all subsequent tensors. +The length of the vector is therefore six times the number of requested +tensors. The scalar output is the number of pairwise interactions included in +the calculation of the fabric tensor. Restrictions """""""""""" @@ -164,7 +169,7 @@ following fixes which add rigid-body constraints: :doc:`fix shake `, :doc:`fix rattle `, :doc:`fix rigid `, :doc:`fix rigid/small `. It does not support granular pair styles that extend beyond the contact of atomic radii -(e.g. JKR and DMT). +(e.g., JKR and DMT). Related commands """""""""""""""" diff --git a/doc/src/compute_fep.rst b/doc/src/compute_fep.rst index 5275716c45..e2de8d405b 100644 --- a/doc/src/compute_fep.rst +++ b/doc/src/compute_fep.rst @@ -6,7 +6,7 @@ compute fep command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID fep temp attribute args ... keyword value ... @@ -19,12 +19,12 @@ Syntax .. parsed-literal:: *pair* args = pstyle pparam I J v_delta - pstyle = pair style name, e.g. lj/cut + pstyle = pair style name (e.g., *lj/cut*) pparam = parameter to perturb I,J = type pair(s) to set parameter for v_delta = variable with perturbation to apply (in the units of the parameter) *atom* args = aparam I v_delta - aparam = parameter to perturb + aparam = *charge* = parameter to perturb I = type to set parameter for v_delta = variable with perturbation to apply (in the units of the parameter) @@ -37,8 +37,8 @@ Syntax *no* = ignore tail correction to pair energies (usually small in fep) *yes* = include tail correction to pair energies *volume* value = *no* or *yes* - *no* = ignore volume changes (e.g. in *NVE* or *NVT* trajectories) - *yes* = include volume changes (e.g. in *NpT* trajectories) + *no* = ignore volume changes (e.g., in *NVE* or *NVT* trajectories) + *yes* = include volume changes (e.g., in *NPT* trajectories) Examples """""""" @@ -84,7 +84,7 @@ It is possible but not necessary that the coupling parameter (or a function thereof) appears as a multiplication factor of the potential energy. Therefore, this compute can apply perturbations to interaction parameters that are not directly proportional to the potential energy -(e.g. :math:`\sigma` in Lennard-Jones potentials). +(e.g., :math:`\sigma` in Lennard-Jones potentials). This command can be combined with :doc:`fix adapt ` to perform multistage free-energy perturbation calculations along @@ -92,9 +92,9 @@ stepwise alchemical transformations during a simulation run: .. math:: - \Delta_0^1 A = \sum_{i=0}^{n-1} \Delta_{\lambda_i}^{\lambda_{i+1}} A = - kT + \Delta_0^1 A = \sum_{i=0}^{n-1} \Delta_{\lambda_i}^{\lambda_{i+1}} A = - k_B T \sum_{i=0}^{n-1} \ln \left< \exp \left( - \frac{U(\lambda_{i+1}) - - U(\lambda_i)}{kT} \right) \right>_{\lambda_i} + U(\lambda_i)}{k_B T} \right) \right>_{\lambda_i} This compute is suitable for the finite-difference thermodynamic integration (FDTI) method :ref:`(Mezei) `, which is based on an @@ -107,7 +107,8 @@ perturbation method using a very small :math:`\delta`: A(\lambda)}{\partial\lambda} \right)_\lambda \mathrm{d}\lambda \approx \sum_{i=0}^{n-1} w_i \frac{A(\lambda_{i} + \delta) - A(\lambda_i)}{\delta} -where :math:`w_i` are weights of a numerical quadrature. The :doc:`fix adapt ` command can be used to define the stages of +where :math:`w_i` are weights of a numerical quadrature. The +:doc:`fix adapt ` command can be used to define the stages of :math:`\lambda` at which the derivative is calculated and averaged. The compute fep calculates the exponential Boltzmann term and also the @@ -125,14 +126,14 @@ the derivative of the potential energy with respect to :math:`\lambda`: Another technique to calculate free energy differences is the acceptance ratio method :ref:`(Bennet) `, which can be implemented -by calculating the potential energy differences with :math:`\delta` = 1.0 on +by calculating the potential energy differences with :math:`\delta = 1.0` on both the forward and reverse routes: .. math:: - \left< \frac{1}{1 + \exp\left[\left(U_1 - U_0 - \Delta_0^1A \right) /kT + \left< \frac{1}{1 + \exp\left[\left(U_1 - U_0 - \Delta_0^1A \right) /k_B T \right]} \right>_0 = \left< \frac{1}{1 + \exp\left[\left(U_0 - U_1 + - \Delta_0^1A \right) /kT \right]} \right>_1 + \Delta_0^1A \right) /k_B T \right]} \right>_1 The value of the free energy difference is determined by numerical root finding to establish the equality. @@ -226,17 +227,17 @@ the pair\_\*.cpp file associated with the potential. Similar to the :doc:`pair_coeff ` command, 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. I :math:`\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 +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 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 I :math:`\le` J are considered; if +asterisks imply type pairs where J :math:`<` I, they are ignored. If :doc:`pair_style hybrid or hybrid/overlay ` is being used, then the *pstyle* will be a sub-style name. You must specify @@ -275,8 +276,8 @@ trajectories during which the volume fluctuates or changes :ref:`(Allen and Tild .. math:: - \Delta_0^1 A = - kT \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( - - \frac{U(\lambda_{i+1}) - U(\lambda_i)}{kT} \right) + \Delta_0^1 A = - k_B T \sum_{i=0}^{n-1} \ln \frac{\left< V \exp \left( - + \frac{U(\lambda_{i+1}) - U(\lambda_i)}{k_B T} \right) \right>_{\lambda_i}}{\left< V \right>_{\lambda_i}} ---------- @@ -286,8 +287,8 @@ Output info This compute calculates a global vector of length 3 which contains the energy difference ( :math:`U_1-U_0` ) as c_ID[1], the -Boltzmann factor :math:`\exp(-(U_1-U_0)/kT)`, or -:math:`V \exp(-(U_1-U_0)/kT)`, as c_ID[2] and the +Boltzmann factor :math:`\exp(-(U_1-U_0)/k_B T)`, or +:math:`V \exp(-(U_1-U_0)/k_B T)`, as c_ID[2] and the volume of the simulation box :math:`V` as c_ID[3]. :math:`U_1` is the pair potential energy obtained with the perturbed parameters and :math:`U_0` is the pair potential energy obtained with the @@ -298,7 +299,7 @@ These output results can be used by any command that uses a global scalar or vector from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. For example, the computed values can be averaged using :doc:`fix ave/time `. -The values calculated by this compute are "extensive". +The values calculated by this compute are "extensive." Restrictions """""""""""" diff --git a/doc/src/compute_fep_ta.rst b/doc/src/compute_fep_ta.rst index eeb4a10915..1fe89194ca 100644 --- a/doc/src/compute_fep_ta.rst +++ b/doc/src/compute_fep_ta.rst @@ -6,7 +6,7 @@ compute fep/ta command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID fep/ta temp plane scale_factor keyword value ... @@ -20,9 +20,9 @@ Syntax .. parsed-literal:: - *tail* value = *no* or *yes* - *no* = ignore tail correction to pair energies (usually small in fep) - *yes* = include tail correction to pair energies + *tail* value = *no* or *yes* + *no* = ignore tail correction to pair energies (usually small in fep) + *yes* = include tail correction to pair energies Examples """""""" @@ -42,11 +42,12 @@ in a single simulation: .. math:: \gamma = \lim_{\Delta \mathcal{A} \to 0} \left( \frac{\Delta A_{0 \to 1 }}{\Delta \mathcal{A}}\right)_{N,V,T} - = - \frac{kT}{\Delta \mathcal{A}} \ln \left< \exp(-(U_1 - U_0)/kT) \right>_0 + = - \frac{k_B T}{\Delta \mathcal{A}} \ln \left\langle \exp\left(\frac{-(U_1 - U_0)}{k_B T}\right) \right\rangle_0 During the perturbation, both axes of *plane* are scaled by multiplying -:math:`\sqrt{scale\_factor}`, while the other axis divided by -*scale_factor* such that the overall volume of the system is maintained. +:math:`\sqrt{\mathrm{scale\_factor}}`, while the other axis divided by +:math:`\mathrm{scale\_factor}` such that the overall volume of the system is +maintained. The *tail* keyword controls the calculation of the tail correction to "van der Waals" pair energies beyond the cutoff, if this has been @@ -60,8 +61,8 @@ Output info """"""""""" This compute calculates a global vector of length 3 which contains the -energy difference ( :math:`U_1-U_0` ) as c_ID[1], the Boltzmann factor -:math:`\exp(-(U_1-U_0)/kT)`, as c_ID[2] and the change in the *plane* +energy difference :math:`(U_1-U_0)` as c_ID[1], the Boltzmann factor +:math:`\exp\bigl(-(U_1-U_0)/k_B T\bigr)`, as c_ID[2] and the change in the *plane* area :math:`\Delta \mathcal{A}` as c_ID[3]. :math:`U_1` is the potential energy of the perturbed state and :math:`U_0` is the potential energy of the reference state. The energies include kspace terms if these are diff --git a/doc/src/compute_global_atom.rst b/doc/src/compute_global_atom.rst index 1ee4abdde0..b013a6f270 100644 --- a/doc/src/compute_global_atom.rst +++ b/doc/src/compute_global_atom.rst @@ -6,7 +6,7 @@ compute global/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID style index input1 input2 ... @@ -55,18 +55,20 @@ reference a global vector or array from a :doc:`compute ` or :doc:`fix ` or the evaluation of an vector-style :doc:`variable `. Details are given below. -The *index* value for an atom is used as a index I (from 1 to N) into -the vector associated with each of the input values. The Ith value +The *index* value for an atom is used as an index :math:`I` (from 1 to +:math:`N`, where :math:`N` is the number of atoms) into the vector +associated with each of the input values. The :math:`I`\ th value from the input vector becomes one output value for that atom. If the -atom is not in the specified group, or the index I < 1 or I > M, where -M is the actual length of the input vector, then an output value of -0.0 is assigned to the atom. +atom is not in the specified group, or the index :math:`I < 1` or +:math:`I > M`, where :math:`M` is the actual length of the input vector, +then an output value of 0.0 is assigned to the atom. An example of how this command is useful, is in the context of "chunks" which are static or dynamic subsets of atoms. The :doc:`compute chunk/atom ` command assigns unique chunk IDs -to each atom. It's output can be used as the *index* parameter for +to each atom. Its output can be used as the *index* parameter for this command. Various other computes with "chunk" in their style -name, such as :doc:`compute com/chunk ` or :doc:`compute msd/chunk `, calculate properties for each +name, such as :doc:`compute com/chunk ` or +:doc:`compute msd/chunk `, calculate properties for each chunk. The output of these commands are global vectors or arrays, with one or more values per chunk, and can be used as input values for this command. This command will then assign the global chunk value to @@ -102,17 +104,18 @@ they work. Note that for input 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 "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). +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 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 compute global/atom commands -are equivalent, since the :doc:`compute com/chunk ` -command creates a global array with 3 columns: +had been listed one by one. For example, the following two compute global/atom +commands are equivalent, since the :doc:`compute com/chunk ` +command creates a global array with three columns: .. code-block:: LAMMPS @@ -124,14 +127,14 @@ command creates a global array with 3 columns: ---------- This section explains the *index* parameter. Note that it must -reference per-atom values, as contrasted with the *input* values which +reference per-atom values, as contrasted with the *input* values, which must reference global values. Note that all of these options generate floating point values. When they are used as an index into the specified input vectors, they simple rounded down to convert the value to integer indices. The -final values should range from 1 to N (inclusive), since they are used -to access values from N-length vectors. +final values should range from 1 to :math:`N` (inclusive), since they are used +to access values from :math:`N`-length vectors. If *index* begins with "c\_", a compute ID must follow which has been previously defined in the input script. The compute must generate @@ -177,7 +180,8 @@ global vector or array. See the individual :doc:`compute ` doc page for details. If no bracketed integer is appended, the vector calculated by the compute is used. If a bracketed integer is appended, the Ith column of the array calculated by the compute is -used. Users can also write code for their own compute styles and :doc:`add them to LAMMPS `. See the discussion above for how +used. Users can also write code for their own compute styles and +:doc:`add them to LAMMPS `. See the discussion above for how I can be specified with a wildcard asterisk to effectively specify multiple values. diff --git a/doc/src/compute_group_group.rst b/doc/src/compute_group_group.rst index d361bc806d..87e855ae1e 100644 --- a/doc/src/compute_group_group.rst +++ b/doc/src/compute_group_group.rst @@ -6,7 +6,7 @@ compute group/group command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID group/group group2-ID keyword value ... @@ -102,19 +102,20 @@ frequently. If you have a bonded system, then the settings of :doc:`special_bonds ` command can remove pairwise - interactions between atoms in the same bond, angle, or dihedral. This - is the default setting for the :doc:`special_bonds ` - command, and means those pairwise interactions do not appear in the - neighbor list. Because this compute uses a neighbor list, it also - means those pairs will not be included in the group/group interaction. - This does not apply when using long-range coulomb interactions - (\ *coul/long*, *coul/msm*, *coul/wolf* or similar. One way to get - around this would be to set special_bond scaling factors to very tiny - numbers that are not exactly zero (e.g. 1.0e-50). Another workaround - is to write a dump file, and use the :doc:`rerun ` command to - compute the group/group interactions for snapshots in the dump file. - The rerun script can use a :doc:`special_bonds ` command - that includes all pairs in the neighbor list. + interactions between atoms in the same bond, angle, or dihedral. This is + the default setting for the :doc:`special_bonds ` command, + and means those pairwise interactions do not appear in the neighbor list. + Because this compute uses a neighbor list, it also means those pairs will + not be included in the group/group interaction. This does not apply when + using long-range Coulomb interactions + (\ *coul/long*, *coul/msm*, *coul/wolf* or similar). One way to get + around this would be to set *special_bond* scaling factors to very tiny + numbers that are not exactly zero (e.g., :math:`1.0 \times 10^{-50}`). + Another workaround would be to write a dump file and use the + :doc:`rerun ` command to compute the group/group interactions for + snapshots in the dump file. The rerun script can use a + :doc:`special_bonds ` command that includes all pairs in the + neighbor list. If you desire a breakdown of the interactions into a pairwise and Kspace component, simply invoke the compute twice with the appropriate @@ -132,20 +133,21 @@ Output info """"""""""" This compute calculates a global scalar (the energy) and a global -vector of length 3 (force), which can be accessed by indices 1-3. +vector of length 3 (force), which can be accessed by indices 1--3. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. Both the scalar and vector values calculated by this compute are -"extensive". The scalar value will be in energy :doc:`units `. +"extensive." The scalar value will be in energy :doc:`units `. The vector values will be in force :doc:`units `. Restrictions """""""""""" Not all pair styles can be evaluated in a pairwise mode as required by -this compute. For example, 3-body and other many-body potentials, +this compute. For example, three-body and other many-body potentials, such as :doc:`Tersoff ` and :doc:`Stillinger-Weber ` cannot be used. :doc:`EAM ` potentials will re-use previously computed embedding term contributions, diff --git a/doc/src/compute_gyration.rst b/doc/src/compute_gyration.rst index 18c46f4772..5610dd1d98 100644 --- a/doc/src/compute_gyration.rst +++ b/doc/src/compute_gyration.rst @@ -6,7 +6,7 @@ compute gyration command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID gyration @@ -23,51 +23,54 @@ Examples Description """"""""""" -Define a computation that calculates the radius of gyration Rg of the +Define a computation that calculates the radius of gyration :math:`R_g` of the group of atoms, including all effects due to atoms passing through periodic boundaries. -Rg is a measure of the size of the group of atoms, and is computed as -the square root of the Rg\^2 value in this formula +:math:`R_g` is a measure of the size of the group of atoms, and is computed as +the square root of the :math:`R_g^2` value in this formula .. math:: - {R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2 + R_g^2 = \frac{1}{M} \sum_i m_i (r_i - r_{\text{cm}})^2 -where :math:`M` is the total mass of the group, :math:`r_{cm}` is the +where :math:`M` is the total mass of the group, :math:`r_{\text{cm}}` is the center-of-mass position of the group, and the sum is over all atoms in the group. -A :math:`{R_g}^2` tensor, stored as a 6-element vector, is also calculated +A :math:`R_g^2` tensor, stored as a 6-element vector, is also calculated by this compute. The formula for the components of the tensor is the -same as the above formula, except that :math:`(r_i - r_{cm})^2` is replaced -by :math:`(r_{i,x} - r_{cm,x}) \cdot (r_{i,y} - r_{cm,y})` for the xy component, -and so on. The 6 components of the vector are ordered xx, yy, zz, xy, xz, yz. -Note that unlike the scalar :math:`R_g`, each of the 6 values of the tensor +same as the above formula, except that :math:`(r_i - r_{\text{cm}})^2` is +replaced by +:math:`(r_{i,x} - r_{\text{cm},x}) \cdot (r_{i,y} - r_{\text{cm},y})` for the +:math:`xy` component, and so on. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. +Note that unlike the scalar :math:`R_g`, each of the six values of the tensor is effectively a "squared" value, since the cross-terms may be negative -and taking a sqrt() would be invalid. +and taking a square root would be invalid. .. note:: The coordinates of an atom contribute to :math:`R_g` in "unwrapped" form, - by using the image flags associated with each atom. See the :doc:`dump custom ` command for a discussion of "unwrapped" coordinates. + by using the image flags associated with each atom. See the + :doc:`dump custom ` command for a discussion of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can - reset the image flags (e.g. to 0) before invoking this compute by + reset the image flags (e.g., to 0) before invoking this compute by using the :doc:`set image ` command. Output info """"""""""" This compute calculates a global scalar (:math:`R_g`) and a global vector of -length 6 (:math:`{R_g}^2` tensor), which can be accessed by indices 1-6. These +length 6 (:math:`R_g^2` tensor), which can be accessed by indices 1--6. These values can be used by any command that uses a global scalar value or vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. The scalar and vector values calculated by this compute are -"intensive". The scalar and vector values will be in distance and -distance\^2 :doc:`units ` respectively. +"intensive." The scalar and vector values will be in distance and +distance\ :math:`^2` :doc:`units `, respectively. Restrictions """""""""""" diff --git a/doc/src/compute_gyration_chunk.rst b/doc/src/compute_gyration_chunk.rst index 0255d4f95a..e7517cdbcd 100644 --- a/doc/src/compute_gyration_chunk.rst +++ b/doc/src/compute_gyration_chunk.rst @@ -6,7 +6,7 @@ compute gyration/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID gyration/chunk chunkID keyword value ... @@ -31,28 +31,31 @@ Examples Description """"""""""" -Define a computation that calculates the radius of gyration Rg for +Define a computation that calculates the radius of gyration :math:`R_g` for multiple chunks of atoms. -In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom ` command, which assigns each atom +In LAMMPS, chunks are collections of atoms defined by a +:doc:`compute chunk/atom ` command, which assigns each atom to a single chunk (or no chunk). The ID for this command is specified as chunkID. For example, a single chunk could be the atoms in a -molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom ` and :doc:`Howto chunk ` +molecule or atoms in a spatial bin. +See the :doc:`compute chunk/atom ` and +:doc:`Howto chunk ` doc pages for details of how chunks can be defined and examples of how they can be used to measure properties of a system. -This compute calculates the radius of gyration Rg for each chunk, +This compute calculates the radius of gyration :math:`R_g` for each chunk, which includes all effects due to atoms passing through periodic boundaries. -Rg is a measure of the size of a chunk, and is computed by this +:math:`R_g` is a measure of the size of a chunk, and is computed by the formula .. math:: - {R_g}^2 = \frac{1}{M} \sum_i m_i (r_i - r_{cm})^2 + R_g^2 = \frac{1}{M} \sum_i m_i (r_i - r_{\text{cm}})^2 -where :math:`M` is the total mass of the chunk, :math:`r_{cm}` is +where :math:`M` is the total mass of the chunk, :math:`r_{\text{cm}}` is the center-of-mass position of the chunk, and the sum is over all atoms in the chunk. @@ -64,13 +67,13 @@ thus also not contribute to this calculation. You can specify the "all" group for this command if you simply want to include atoms with non-zero chunk IDs. -If the *tensor* keyword is specified, then the scalar Rg value is not -calculated, but an Rg tensor is instead calculated for each chunk. +If the *tensor* keyword is specified, then the scalar :math:`R_g` value is not +calculated, but an :math:`R_g` tensor is instead calculated for each chunk. The formula for the components of the tensor is the same as the above -formula, except that :math:`(r_i - r_{cm})^2` is replaced by -:math:`(r_{i,x} - r_{cm,x}) \cdot (r_{i,y} - r_{cm,y})` for the xy -component, and so on. The 6 components of the tensor are -ordered xx, yy, zz, xy, xz, yz. +formula, except that :math:`(r_i - r_{\text{cm}})^2` is replaced by +:math:`(r_{i,x} - r_{\text{cm},x}) \cdot (r_{i,y} - r_{\text{cm},y})` for the +:math:`xy` component, and so on. The six components of the tensor are +ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. .. note:: @@ -79,7 +82,7 @@ ordered xx, yy, zz, xy, xz, yz. command for a discussion of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can - reset the image flags (e.g. to 0) before invoking this compute by + reset the image flags (e.g., to 0) before invoking this compute by using the :doc:`set image ` command. The simplest way to output the results of the compute gyration/chunk @@ -98,8 +101,9 @@ Output info This compute calculates a global vector if the *tensor* keyword is not specified and a global array if it is. The length of the vector or number of rows in the array = the number of chunks *Nchunk* as -calculated by the specified :doc:`compute chunk/atom ` command. If the *tensor* keyword -is specified, the global array has 6 columns. The vector or array can +calculated by the specified :doc:`compute chunk/atom ` +command. If the *tensor* keyword is specified, the global array has six +columns. The vector or array can be accessed by any command that uses global values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. diff --git a/doc/src/compute_gyration_shape.rst b/doc/src/compute_gyration_shape.rst index 8eee14e787..892677b0ba 100644 --- a/doc/src/compute_gyration_shape.rst +++ b/doc/src/compute_gyration_shape.rst @@ -6,7 +6,7 @@ compute gyration/shape command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID gyration/shape compute-ID @@ -28,30 +28,33 @@ Define a computation that calculates the eigenvalues of the gyration tensor of a group of atoms and three shape parameters. The computation includes all effects due to atoms passing through periodic boundaries. -The three computed shape parameters are the asphericity, b, the acylindricity, c, -and the relative shape anisotropy, k: +The three computed shape parameters are the asphericity, :math:`b`, +the acylindricity, :math:`c`, and the relative shape anisotropy, :math:`k`, +viz., .. math:: - c = & l_z - 0.5(l_y+l_x) \\ - b = & l_y - l_x \\ - k = & \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} + b &= l_z - \frac12(l_y+l_x) \\ + c &= l_y - l_x \\ + k &= \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} -where :math:`l_x` <= :math:`l_y` <= :math:`l_z` are the three eigenvalues of the gyration tensor. A general description -of these parameters is provided in :ref:`(Mattice) ` while an application to polymer systems +where :math:`l_x \le l_y \le l_z` are the three eigenvalues of the gyration +tensor. A general description of these parameters is provided in +:ref:`(Mattice) ` while an application to polymer systems can be found in :ref:`(Theodorou) `. -The asphericity is always non-negative and zero only when the three principal -moments are equal. This zero condition is met when the distribution of particles -is spherically symmetric (hence the name asphericity) but also whenever the particle -distribution is symmetric with respect to the three coordinate axes, e.g., -when the particles are distributed uniformly on a cube, tetrahedron or other Platonic -solid. The acylindricity is always non-negative and zero only when the two principal -moments are equal. This zero condition is met when the distribution of particles is -cylindrically symmetric (hence the name, acylindricity), but also whenever the particle -distribution is symmetric with respect to the two coordinate axes, e.g., when the -particles are distributed uniformly on a regular prism. the relative shape anisotropy -is bounded between zero (if all points are spherically symmetric) and one -(if all points lie on a line). +The asphericity is always non-negative and zero only when the three principal +moments are equal. This zero condition is met when the distribution of +particles is spherically symmetric (hence the name asphericity) but also +whenever the particle distribution is symmetric with respect to the three +coordinate axes (e.g., when the particles are distributed uniformly on a cube, +tetrahedron or other Platonic solid). The acylindricity is always non-negative +and zero only when the two principal moments are equal. This zero condition is +met when the distribution of particles is cylindrically symmetric (hence the +name, acylindricity), but also whenever the particle distribution is symmetric +with respect to the two coordinate axes (e.g., when the +particles are distributed uniformly on a regular prism). +The relative shape anisotropy is bounded between zero (if all points are +spherically symmetric) and one (if all points lie on a line). .. note:: @@ -60,22 +63,23 @@ is bounded between zero (if all points are spherically symmetric) and one See the :doc:`dump custom ` command for a discussion of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each - atom. You can reset the image flags (e.g. to 0) before invoking this + atom. You can reset the image flags (e.g., to 0) before invoking this compute by using the :doc:`set image ` command. Output info """"""""""" -This compute calculates a global vector of -length 6, which can be accessed by indices 1-6. The first three values are the -eigenvalues of the gyration tensor followed by the asphericity, the acylindricity -and the relative shape anisotropy. The computed values can be used by any command -that uses global vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +This compute calculates a global vector of length 6, which can be accessed by +indices 1--6. The first three values are the eigenvalues of the gyration tensor +followed by the asphericity, the acylindricity and the relative shape +anisotropy. The computed values can be used by any command that uses global +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The vector values calculated by this compute are -"intensive". The first five vector values will be in -distance\^2 :doc:`units ` while the sixth one is dimensionless. +"intensive." The first five vector values will be in +distance\ :math:`2` :doc:`units ` while the sixth one is dimensionless. Restrictions """""""""""" diff --git a/doc/src/compute_gyration_shape_chunk.rst b/doc/src/compute_gyration_shape_chunk.rst index f9d9df8db0..2bf8c970e9 100644 --- a/doc/src/compute_gyration_shape_chunk.rst +++ b/doc/src/compute_gyration_shape_chunk.rst @@ -6,7 +6,7 @@ compute gyration/shape/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID gyration/shape/chunk compute-ID @@ -28,28 +28,32 @@ Define a computation that calculates the eigenvalues of the gyration tensor and three shape parameters of multiple chunks of atoms. The computation includes all effects due to atoms passing through periodic boundaries. -The three computed shape parameters are the asphericity, b, the acylindricity, c, -and the relative shape anisotropy, k: +The three computed shape parameters are the asphericity, :math:`b`, +the acylindricity, :math:`c`, and the relative shape anisotropy, :math:`k`, +viz., .. math:: - c = & l_z - 0.5(l_y+l_x) \\ - b = & l_y - l_x \\ - k = & \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} + b &= l_z - \frac12(l_y+l_x) \\ + c &= l_y - l_x \\ + k &= \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} -where :math:`l_x` <= :math:`l_y` <= :math:`l_z` are the three eigenvalues of the gyration tensor. A general description -of these parameters is provided in :ref:`(Mattice) ` while an application to polymer systems -can be found in :ref:`(Theodorou) `. The asphericity is always non-negative and zero -only when the three principal moments are equal. This zero condition is met when the distribution -of particles is spherically symmetric (hence the name asphericity) but also whenever the particle -distribution is symmetric with respect to the three coordinate axes, e.g., -when the particles are distributed uniformly on a cube, tetrahedron or other Platonic -solid. The acylindricity is always non-negative and zero only when the two principal -moments are equal. This zero condition is met when the distribution of particles is -cylindrically symmetric (hence the name, acylindricity), but also whenever the particle -distribution is symmetric with respect to the two coordinate axes, e.g., when the -particles are distributed uniformly on a regular prism. the relative shape anisotropy -is bounded between zero (if all points are spherically symmetric) and one +where :math:`l_x \le l_y \le l_z` are the three eigenvalues of the gyration +tensor. A general description of these parameters is provided in +:ref:`(Mattice) ` while an application to polymer systems +can be found in :ref:`(Theodorou) `. The asphericity is always +non-negative and zero only when the three principal moments are equal. +This zero condition is met when the distribution of particles is spherically +symmetric (hence the name asphericity) but also whenever the particle +distribution is symmetric with respect to the three coordinate axes (e.g., +when the particles are distributed uniformly on a cube, tetrahedron, or other +Platonic solid). The acylindricity is always non-negative and zero only when +the two principal moments are equal. This zero condition is met when the +distribution of particles is cylindrically symmetric (hence the name, +acylindricity), but also whenever the particle distribution is symmetric with +respect to the two coordinate axes (e.g., when the particles are distributed +uniformly on a regular prism). The relative shape anisotropy +is bounded between 0 (if all points are spherically symmetric) and 1 (if all points lie on a line). The tensor keyword must be specified in the compute gyration/chunk command. @@ -61,22 +65,23 @@ The tensor keyword must be specified in the compute gyration/chunk command. See the :doc:`dump custom ` command for a discussion of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each - atom. You can reset the image flags (e.g. to 0) before invoking this + atom. You can reset the image flags (e.g., to 0) before invoking this compute by using the :doc:`set image ` command. Output info """"""""""" This compute calculates a global array with six columns, -which can be accessed by indices 1-6. The first three columns are the -eigenvalues of the gyration tensor followed by the asphericity, the acylindricity -and the relative shape anisotropy. The computed values can be used by any command -that uses global array values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output -options. +which can be accessed by indices 1--6. The first three columns are the +eigenvalues of the gyration tensor followed by the asphericity, the +acylindricity and the relative shape anisotropy. The computed values can be +used by any command that uses global array values from a compute as input. +See the :doc:`Howto output ` page for an overview of LAMMPS +output options. The array calculated by this compute is -"intensive". The first five columns will be in -distance\^2 :doc:`units ` while the sixth one is dimensionless. +"intensive." The first five columns will be in +distance\ :math:`^2` :doc:`units ` while the sixth one is dimensionless. Restrictions """""""""""" diff --git a/doc/src/compute_heat_flux.rst b/doc/src/compute_heat_flux.rst index 56975adc70..4302ecddb8 100644 --- a/doc/src/compute_heat_flux.rst +++ b/doc/src/compute_heat_flux.rst @@ -6,7 +6,7 @@ compute heat/flux command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID heat/flux ke-ID pe-ID stress-ID @@ -28,13 +28,13 @@ Description Define a computation that calculates the heat flux vector based on contributions from atoms in the specified group. This can be used by -itself to measure the heat flux through a set of atoms (e.g. a region +itself to measure the heat flux through a set of atoms (e.g., a region between two thermostatted reservoirs held at different temperatures), or to calculate a thermal conductivity using the equilibrium Green-Kubo formalism. For other non-equilibrium ways to compute a thermal conductivity, see -the :doc:`Howto kappa ` doc page.. These include use of +the :doc:`Howto kappa ` doc page. These include use of the :doc:`fix thermal/conductivity ` command for the Muller-Plathe method. Or the :doc:`fix heat ` command which can add or subtract heat from groups of atoms. @@ -52,12 +52,12 @@ third calculates per-atom stress (\ *stress-ID*\ ). (or any group whose atoms are superset of the atoms in this compute's group). LAMMPS does not check for this. -In case of two-body interactions, the heat flux is defined as: +In case of two-body interactions, the heat flux :math:`\mathbf{J}` is defined as .. math:: \mathbf{J} &= \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i - \sum_{i} \mathbf{S}_{i} \mathbf{v}_i \right] \\ &= \frac{1}{V} \left[ \sum_i e_i \mathbf{v}_i + \sum_{i` and :doc:`compute centroid/stress/atom ` for possible definitions of atomic stress :math:`\mathbf{S}_i` in the case of bonded and many-body interactions. -The tensor multiplies :math:`\mathbf{v}_i` as a 3x3 matrix-vector multiply +The tensor multiplies :math:`\mathbf{v}_i` by a :math:`3\times3` matrix to yield a vector. -Note that as discussed below, the 1/:math:`{V}` scaling factor in the -equation for :math:`\mathbf{J}` is NOT included in the calculation performed by -these computes; you need to add it for a volume appropriate to the atoms -included in the calculation. +Note that as discussed below, the :math:`1/V` scaling factor in the +equation for :math:`\mathbf{J}` is **not** included in the calculation +performed by these computes; you need to add it for a volume appropriate to the +atoms included in the calculation. .. note:: @@ -103,7 +103,7 @@ included in the calculation. contribution when computed via :doc:`compute stress/atom ` are highly unphysical and should not be used. -The Green-Kubo formulas relate the ensemble average of the +The Green--Kubo formulas relate the ensemble average of the auto-correlation of the heat flux :math:`\mathbf{J}` to the thermal conductivity :math:`\kappa`: @@ -112,17 +112,18 @@ to the thermal conductivity :math:`\kappa`: ---------- -The heat flux can be output every so many timesteps (e.g. via the +The heat flux can be output every so many timesteps (e.g., via the :doc:`thermo_style custom ` command). Then as a post-processing operation, an auto-correlation can be performed, its -integral estimated, and the Green-Kubo formula above evaluated. +integral estimated, and the Green--Kubo formula above evaluated. The :doc:`fix ave/correlate ` command can calculate the auto-correlation. The trap() function in the :doc:`variable ` command can calculate the integral. -An example LAMMPS input script for solid Ar is appended below. The -result should be: average conductivity ~0.29 in W/mK. +An example LAMMPS input script for solid argon is appended below. The +result should be an average conductivity +:math:`\approx 0.29~\mathrm{W/m \cdot K}`. ---------- @@ -130,22 +131,22 @@ Output info """"""""""" This compute calculates a global vector of length 6. -The first 3 components are the :math:`x`, :math:`y`, :math:`z` -components of the full heat flux vector, -i.e. (:math:`J_x`, :math:`J_y`, :math:`J_z`). -The next 3 components are the :math:`x`, :math:`y`, :math:`z` components -of just the convective portion of the flux, i.e. the -first term in the equation for :math:`\mathbf{J}`. -Each component can be -accessed by indices 1-6. These values can be used by any command that -uses global vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output -options. +The first three components are the :math:`x`, :math:`y`, and :math:`z` +components of the full heat flux vector +(i.e., :math:`J_x`, :math:`J_y`, and :math:`J_z`). +The next three components are the :math:`x`, :math:`y`, and :math:`z` +components of just the convective portion of the flux (i.e., the +first term in the equation for :math:`\mathbf{J}`). +Each component can be accessed by indices 1--6. These values can be used by any +command that uses global vector values from a compute as input. +See the :doc:`Howto output ` documentation for an overview of +LAMMPS output options. -The vector values calculated by this compute are "extensive", meaning +The vector values calculated by this compute are "extensive," meaning they scale with the number of atoms in the simulation. They can be divided by the appropriate volume to get a flux, which would then be an "intensive" value, meaning independent of the number of atoms in -the simulation. Note that if the compute is "all", then the +the simulation. Note that if the compute is "all," then the appropriate volume to divide by is the simulation box volume. However, if a sub-group is used, it should be the volume containing those atoms. @@ -172,6 +173,9 @@ none ---------- +Example Input File +------------------ + .. code-block:: LAMMPS # Sample LAMMPS input script for thermal conductivity of solid Ar diff --git a/doc/src/compute_hexorder_atom.rst b/doc/src/compute_hexorder_atom.rst index 8b8bc3f4d0..1fb8113a89 100644 --- a/doc/src/compute_hexorder_atom.rst +++ b/doc/src/compute_hexorder_atom.rst @@ -6,7 +6,7 @@ compute hexorder/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID hexorder/atom keyword values ... @@ -102,7 +102,7 @@ Output info This compute calculates a per-atom array with 2 columns, giving the real and imaginary parts :math:`q_n`, a complex number restricted to the -unit disk of the complex plane i.e. :math:`Re(q_n)^2 + Im(q_n)^2 <= 1`. +unit disk of the complex plane (i.e., :math:`\Re(q_n)^2 + \Im(q_n)^2 \le 1`). These values can be accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` doc diff --git a/doc/src/compute_hma.rst b/doc/src/compute_hma.rst index e9c3133ebb..8c0c958ae5 100644 --- a/doc/src/compute_hma.rst +++ b/doc/src/compute_hma.rst @@ -6,20 +6,23 @@ compute hma command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID hma temp-ID keyword ... * ID, group-ID are documented in :doc:`compute ` command * hma = style name of this compute command * temp-ID = ID of fix that specifies the set temperature during canonical simulation -* keyword = *anharmonic* *u* *p Pharm* *cv* +* one or more keywords or keyword/argument pairs must be appended +* keyword = *anharmonic* or *u* or *p* or *cv* .. parsed-literal:: *anharmonic* = compute will return anharmonic property values *u* = compute will return potential energy - *p* = compute will return pressure. the following keyword must be the difference between the harmonic pressure and lattice pressure as described below + *p* value = Pharm = compute will return pressure + Pharm = difference between the harmonic pressure and lattice pressure + as described below *cv* = compute will return the heat capacity Examples @@ -74,44 +77,48 @@ A detailed description of this method can be found in (:ref:`Moustafa _{HMA} = \frac{d}{2} (N-1) k_B T + \left< U + \frac{1}{2} F\bullet\Delta r \right> + \left< U\right>_\text{HMA} = \frac{d}{2} (N-1) k_B T + \left< U + \frac{1}{2} \vec F\cdot\Delta \vec r \right> where :math:`N` is the number of atoms in the system, :math:`k_B` is Boltzmann's -constant, :math:`T` is the temperature, :math:`d` is the -dimensionality of the system (2 or 3 for 2d/3d), :math:`F\bullet\Delta r` is the sum of dot products of the -atomic force vectors and displacement (from lattice sites) vectors, and :math:`U` is the sum of -pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies. +constant, :math:`T` is the temperature, :math:`d` is the dimensionality of the +system (2 or 3 for 2d/3d), :math:`\vec F\cdot\Delta\vec r` is the sum of dot +products of the atomic force vectors and displacement (from lattice sites) +vectors, and :math:`U` is the sum of pair, bond, angle, dihedral, improper, +kspace (long-range), and fix energies. The pressure is computed by the formula: .. math:: - \left< P\right>_{HMA} = \Delta \hat P + \left< P_{vir} + \frac{\beta \Delta \hat P - \rho}{d(N-1)} F\bullet\Delta r \right> + \left< P\right>_{HMA} = \Delta \hat P + \left< P_\text{vir} + + \frac{\beta \Delta \hat P - \rho}{d(N-1)} \vec F\cdot\Delta \vec r \right> -where :math:`\rho` is the number density of the system, :math:`\Delta \hat P` is the -difference between the harmonic and lattice pressure, :math:`P_{vir}` is -the virial pressure computed as the sum of pair, bond, angle, dihedral, -improper, kspace (long-range), and fix contributions to the force on each -atom, and :math:`k_B=1/k_B T`. Although the method will work for any value of :math:`\Delta \hat P` +where :math:`\rho` is the number density of the system, :math:`\Delta \hat P` +is the difference between the harmonic and lattice pressure, +:math:`P_\text{vir}` is the virial pressure computed as the sum of pair, bond, +angle, dihedral, improper, kspace (long-range), and fix contributions to the +force on each atom, and :math:`k_B=1/k_B T`. Although the method will work for +any value of :math:`\Delta \hat P` specified (use pressure :doc:`units `), the precision of the resultant pressure is sensitive to :math:`\Delta \hat P`; the precision tends to be -best when :math:`\Delta \hat P` is the actual the difference between the lattice -pressure and harmonic pressure. +best when :math:`\Delta \hat P` is the actual the difference between the +lattice pressure and harmonic pressure. .. math:: - \left_{HMA} = \frac{d}{2} (N-1) k_B + \frac{1}{k_B T^2} \left( \left< - U_{HMA}^2 \right> - \left^2 \right) + \frac{1}{4 T} - \left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right> + \left_\text{HMA} = \frac{d}{2} (N-1) k_B + + \frac{1}{k_B T^2} \left( \left + - \left^2 \right) + \frac{1}{4 T} + \left<\vec F\cdot\Delta\vec r + \Delta r \cdot\Phi\cdot \Delta\vec r\right> where :math:`\Phi` is the Hessian matrix. The compute hma command computes the full expression for :math:`C_V` except for the -:math:`\left^2` in the variance term, which can be obtained by -passing the *u* keyword; you must add this extra contribution to the :math:`C_V` -value reported by this compute. The variance term can cause significant -round-off error when computing :math:`C_V`. To address this, the *anharmonic* -keyword can be passed and/or the output format can be specified with more -digits. +:math:`\left^2` in the variance term, which can be obtained +by passing the *u* keyword; you must add this extra contribution to the +:math:`C_V` value reported by this compute. The variance term can cause +significant round-off error when computing :math:`C_V`. To address this, the +*anharmonic* keyword can be passed and/or the output format can be specified +with more digits. .. code-block:: LAMMPS @@ -124,8 +131,10 @@ When using this keyword, the compute must be first active (it must be included via a :doc:`thermo_style custom ` command) while the atoms are still at their lattice sites (before equilibration). -The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover (:doc:`fix nvt `) or -Berendsen (:doc:`fix temp/berendsen `) thermostat used for the simulation. While using this command, Langevin thermostat +The temp-ID specified with compute hma command should be same as the fix-ID of +the Nose--Hoover (:doc:`fix nvt `) or +Berendsen (:doc:`fix temp/berendsen `) thermostat used for +the simulation. While using this command, the Langevin thermostat (:doc:`fix langevin `) should be avoided as its extra forces interfere with the HMA implementation. @@ -160,10 +169,10 @@ Output info This compute calculates a global vector that includes the n properties requested as arguments to the command (the potential energy, pressure and/or heat -capacity). The elements of the vector can be accessed by indices 1-n by any +capacity). The elements of the vector can be accessed by indices 1--n by any command that uses global vector values as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The vector values calculated by this compute are "extensive". The +The vector values calculated by this compute are "extensive." The scalar value will be in energy :doc:`units `. Restrictions @@ -180,7 +189,7 @@ Related commands :doc:`compute pe `, :doc:`compute pressure ` :doc:`dynamical matrix ` provides a finite difference -formulation of the hessian provided by Pair's single_hessian, which is used by +formulation of the Hessian provided by Pair's single_hessian, which is used by this compute. Default diff --git a/doc/src/compute_improper.rst b/doc/src/compute_improper.rst index 2d6684b240..75e944d8d2 100644 --- a/doc/src/compute_improper.rst +++ b/doc/src/compute_improper.rst @@ -6,7 +6,7 @@ compute improper command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID improper @@ -34,11 +34,13 @@ total energy contributed by one or more of the hybrid sub-styles. Output info """"""""""" -This compute calculates a global vector of length N where N is the -number of sub_styles defined by the :doc:`improper_style hybrid ` command. which can be accessed by indices -1-N. These values can be used by any command that uses global scalar -or vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output -options. +This compute calculates a global vector of length :math:`N`, where :math:`N` is +the number of sub_styles defined by the +:doc:`improper_style hybrid ` command. +These styles can be accessed by the indices 1 through :math:`N`. +These values can be used by any command that uses global scalar or vector +values from a compute as input. See the :doc:`Howto output ` +page for an overview of LAMMPS output options. The vector values are "extensive" and will be in energy :doc:`units `. diff --git a/doc/src/compute_improper_local.rst b/doc/src/compute_improper_local.rst index 3a849bf20c..5377b60baa 100644 --- a/doc/src/compute_improper_local.rst +++ b/doc/src/compute_improper_local.rst @@ -6,7 +6,7 @@ compute improper/local command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID improper/local value1 value2 ... @@ -40,7 +40,7 @@ the individual improper styles listed on The local data stored by this command is generated by looping over all the atoms owned on a processor and their impropers. An improper will -only be included if all 4 atoms in the improper are in the specified +only be included if all four atoms in the improper are in the specified compute group. Note that as atoms migrate from processor to processor, there will be @@ -69,7 +69,8 @@ array is the number of impropers. If a single keyword is specified, a local vector is produced. If two or more keywords are specified, a local array is produced where the number of columns = the number of keywords. The vector or array can be accessed by any command that -uses local values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +uses local values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The output for *chi* will be in degrees. diff --git a/doc/src/compute_inertia_chunk.rst b/doc/src/compute_inertia_chunk.rst index 42f5725d92..74f59dd7a7 100644 --- a/doc/src/compute_inertia_chunk.rst +++ b/doc/src/compute_inertia_chunk.rst @@ -6,7 +6,7 @@ compute inertia/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID inertia/chunk chunkID @@ -27,16 +27,20 @@ Description Define a computation that calculates the inertia tensor for multiple chunks of atoms. -In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom ` command, which assigns each atom +In LAMMPS, chunks are collections of atoms defined by a +:doc:`compute chunk/atom ` command, which assigns each atom to a single chunk (or no chunk). The ID for this command is specified as chunkID. For example, a single chunk could be the atoms in a -molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom ` and :doc:`Howto chunk ` +molecule or atoms in a spatial bin. See the +:doc:`compute chunk/atom ` and +:doc:`Howto chunk ` doc pages for details of how chunks can be defined and examples of how they can be used to measure properties of a system. -This compute calculates the 6 components of the symmetric inertia -tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz. The -calculation includes all effects due to atoms passing through periodic +This compute calculates the six components of the symmetric inertia +tensor for each chunk, ordered +:math:`I_{xx},I_{yy},I_{zz},I_{xy},I_{yz},I_{xz}`. +The calculation includes all effects due to atoms passing through periodic boundaries. Note that only atoms in the specified group contribute to the @@ -55,7 +59,8 @@ non-zero chunk IDs. of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can reset the image flags - (e.g. to 0) before invoking this compute by using the :doc:`set image ` command. + (e.g., to 0) before invoking this compute by using the + :doc:`set image ` command. The simplest way to output the results of the compute inertia/chunk calculation to a file is to use the :doc:`fix ave/time ` @@ -71,14 +76,16 @@ Output info """"""""""" This compute calculates a global array where the number of rows = the -number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom ` command. The number of columns = -6 for the 6 components of the inertia tensor for each chunk, ordered -as listed above. These values can be accessed by any command that -uses global array values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +number of chunks *Nchunk* as calculated by the specified +:doc:`compute chunk/atom ` command. +The number of columns is 6, one for each of the 6 components of the inertia +tensor for each chunk, ordered as listed above. These values can be accessed +by any command that uses global array values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. -The array values are "intensive". The array values will be in -mass\*distance\^2 :doc:`units `. +The array values are "intensive." The array values will be in +mass\*distance\ :math:`^2` :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_ke.rst b/doc/src/compute_ke.rst index 786f17b1d8..4eb07b920c 100644 --- a/doc/src/compute_ke.rst +++ b/doc/src/compute_ke.rst @@ -6,7 +6,7 @@ compute ke command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID ke @@ -27,7 +27,8 @@ Define a computation that calculates the translational kinetic energy of a group of particles. The kinetic energy of each particle is computed as :math:`\frac{1}{2} m -v^2`, where *m* and *v* are the mass and velocity of the particle. +v^2`, where *m* and *v* are the mass and velocity of the particle, +respectively. There is a subtle difference between the quantity calculated by this compute and the kinetic energy calculated by the *ke* or *etotal* @@ -38,10 +39,10 @@ formula above. For thermodynamic output, the *ke* keyword infers kinetic energy from the temperature of the system with :math:`\frac{1}{2} k_B T` of energy for each degree of freedom. For the default temperature computation via the :doc:`compute temp -` command, these are the same. But different computes -that calculate temperature can subtract out different non-thermal -components of velocity and/or include different degrees of freedom -(translational, rotational, etc). +` command, these are the same. +However, different computes that calculate temperature can subtract out +different non-thermal components of velocity and/or include different degrees +of freedom (translational, rotational, etc.). Output info """"""""""" @@ -51,7 +52,7 @@ can be used by any command that uses a global scalar value from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "extensive". The +The scalar value calculated by this compute is "extensive." The scalar value will be in energy :doc:`units `. Restrictions diff --git a/doc/src/compute_ke_atom.rst b/doc/src/compute_ke_atom.rst index 277b6ea6d6..34a5ab4073 100644 --- a/doc/src/compute_ke_atom.rst +++ b/doc/src/compute_ke_atom.rst @@ -6,7 +6,7 @@ compute ke/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID ke/atom @@ -26,8 +26,8 @@ Description Define a computation that calculates the per-atom translational kinetic energy for each atom in a group. -The kinetic energy is simply 1/2 m v\^2, where m is the mass and v is -the velocity of each atom. +The kinetic energy is simply :math:`\frac12 m v^2`, where :math:`m` is the mass +and :math:`v` is the velocity of each atom. The value of the kinetic energy will be 0.0 for atoms not in the specified compute group. diff --git a/doc/src/compute_ke_atom_eff.rst b/doc/src/compute_ke_atom_eff.rst index 4587632818..fa186225bd 100644 --- a/doc/src/compute_ke_atom_eff.rst +++ b/doc/src/compute_ke_atom_eff.rst @@ -6,7 +6,7 @@ compute ke/atom/eff command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID ke/atom/eff diff --git a/doc/src/compute_ke_eff.rst b/doc/src/compute_ke_eff.rst index 233352ba7a..8e49d25cbe 100644 --- a/doc/src/compute_ke_eff.rst +++ b/doc/src/compute_ke_eff.rst @@ -6,7 +6,7 @@ compute ke/eff command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID ke/eff @@ -29,9 +29,9 @@ group of eFF particles (nuclei and electrons), as modeled with the The kinetic energy for each nucleus is computed as :math:`\frac{1}{2} m v^2` and the kinetic energy for each electron is computed as -:math:`\frac{1}{2}(m_e v^2 + \frac{3}{4} m_e s^2)`, where *m* -corresponds to the nuclear mass, :math:`m_e` to the electron mass, *v* -to the translational velocity of each particle, and *s* to the radial +:math:`\frac{1}{2}(m_e v^2 + \frac{3}{4} m_e s^2)`, where :math:`m` +corresponds to the nuclear mass, :math:`m_e` to the electron mass, :math:`v` +to the translational velocity of each particle, and :math:`s` to the radial velocity of the electron, respectively. There is a subtle difference between the quantity calculated by this diff --git a/doc/src/compute_ke_rigid.rst b/doc/src/compute_ke_rigid.rst index 680b1a60fc..b3e446daf6 100644 --- a/doc/src/compute_ke_rigid.rst +++ b/doc/src/compute_ke_rigid.rst @@ -6,7 +6,7 @@ compute ke/rigid command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID ke/rigid fix-ID @@ -25,11 +25,13 @@ Description """"""""""" Define a computation that calculates the translational kinetic energy -of a collection of rigid bodies, as defined by one of the :doc:`fix rigid ` command variants. +of a collection of rigid bodies, as defined by one of the +:doc:`fix rigid ` command variants. -The kinetic energy of each rigid body is computed as 1/2 M Vcm\^2, -where M is the total mass of the rigid body, and Vcm is its -center-of-mass velocity. +The kinetic energy of each rigid body is computed as +:math:`\frac12 M V_\text{cm}^2`, +where :math:`M` is the total mass of the rigid body, and :math:`V_\text{cm}` +is its center-of-mass velocity. The *fix-ID* should be the ID of one of the :doc:`fix rigid ` commands which defines the rigid bodies. The group specified in the @@ -42,10 +44,11 @@ Output info This compute calculates a global scalar (the summed KE of all the rigid bodies). This value can be used by any command that uses a -global scalar value from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +global scalar value from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "extensive". The +The scalar value calculated by this compute is "extensive." The scalar value will be in energy :doc:`units `. Restrictions diff --git a/doc/src/compute_mesont.rst b/doc/src/compute_mesont.rst index c396a33dbc..0569155134 100644 --- a/doc/src/compute_mesont.rst +++ b/doc/src/compute_mesont.rst @@ -6,30 +6,29 @@ compute mesont command Syntax """""" +.. code-block:: LAMMPS -.. parsed-literal:: - - compute ID group-ID mesont mode + compute ID group-ID mesont style * ID, group-ID are documented in :doc:`compute ` command * mesont = style name of the compute command -* mode = one of estretch, ebend, etube (see details below) +* style = *estretch* or *ebend* or *etube* Examples """""""" -.. parsed-literal:: +.. code-block:: LAMMPS compute 1 all mesont estretch Description """"""""""" -These computes define computations for the stretching (estretch), bending -(ebend), and intertube (etube) per-node (atom) and total energies. The -evaluated value is selected by a parameter passed to the compute: estretch, -ebend, etube. +These computes define computations for the stretching (*estretch*), bending +(*ebend*), and intertube (*etube*) per-node (atom) and total energies. The +evaluated value is selected by the style parameter passed to the compute +(*estretch*, *ebend*,or *etube*). Output info """"""""""" diff --git a/doc/src/compute_mliap.rst b/doc/src/compute_mliap.rst index 350f4c800c..6abd3e5a6b 100644 --- a/doc/src/compute_mliap.rst +++ b/doc/src/compute_mliap.rst @@ -36,10 +36,10 @@ Description """"""""""" Compute style *mliap* provides a general interface to the gradient -of machine-learning interatomic potentials w.r.t. model parameters. +of machine-learning interatomic potentials with respect to model parameters. It is used primarily for calculating the gradient of energy, force, and -stress components w.r.t. model parameters, which is useful when training -:doc:`mliap pair_style ` models to match target data. +stress components with respect to model parameters, which is useful when +training :doc:`mliap pair_style ` models to match target data. It provides separate definitions of the interatomic potential functional form (*model*) and the geometric quantities that characterize the atomic positions @@ -58,8 +58,8 @@ The compute *mliap* command must be followed by two keywords The *model* keyword is followed by the model style (*linear*, *quadratic* or *mliappy*). The *mliappy* model is only available if -LAMMPS is built with the *mliappy* python module. There are -:ref:`specific installation instructions ` for that. +LAMMPS is built with the *mliappy* Python module. There are +:ref:`specific installation instructions ` for that module. The *descriptor* keyword is followed by a descriptor style, and additional arguments. The compute currently supports two descriptor @@ -79,13 +79,13 @@ described in detail there. must match the value of *nelems* in the descriptor file. Compute *mliap* calculates a global array containing gradient information. -The number of columns in the array is :math:`nelems \times nparams + 1`. -The first row of the array contain the derivative of potential energy w.r.t. to -each parameter and each element. The last six rows +The number of columns in the array is *nelems* :math:`\times` *nparams* + 1. +The first row of the array contain the derivative of potential energy with +respect to. to each parameter and each element. The last six rows of the array contain the corresponding derivatives of the virial stress tensor, listed in Voigt notation: *pxx*, *pyy*, *pzz*, -*pyz*, *pxz*, *pxy*. In between the energy and stress rows are -the 3\*\ *N* rows containing the derivatives of the force components. +*pyz*, *pxz*, and *pxy*. In between the energy and stress rows are +the :math:`3N` rows containing the derivatives of the force components. See section below on output for a detailed description of how rows and columns are ordered. @@ -107,19 +107,19 @@ layout in the global array. The optional keyword *gradgradflag* controls how the force gradient is calculated. A value of 1 requires that the model provide -the matrix of double gradients of energy w.r.t. both parameters +the matrix of double gradients of energy with respect to both parameters and descriptors. For the linear and quadratic models this matrix is sparse and so is easily calculated and stored. For other models, this matrix may be prohibitively expensive to calculate and store. A value of 0 requires that the descriptor provide the derivative -of the descriptors w.r.t. the position of every neighbor atom. +of the descriptors with respect to the position of every neighbor atom. This is not optimal for linear and quadratic models, but may be a better choice for more complex models. Atoms not in the group do not contribute to this compute. Neighbor atoms not in the group do not contribute to this compute. The neighbor list needed to compute this quantity is constructed each -time the calculation is performed (i.e. each time a snapshot of atoms +time the calculation is performed (i.e., each time a snapshot of atoms is dumped). Thus it can be inefficient to compute/dump this quantity too frequently. @@ -144,17 +144,20 @@ too frequently. Output info """"""""""" -Compute *mliap* evaluates a global array. -The columns are arranged into +Compute *mliap* evaluates a global array. The columns are arranged into *nelems* blocks, listed in order of element *I*\ . Each block contains one column for each of the *nparams* model parameters. A final column contains the corresponding energy, force component on an atom, or virial stress component. The rows of the array appear in the following order: -* 1 row: Derivatives of potential energy w.r.t. each parameter of each element. -* 3\*\ *N* rows: Derivatives of force components. x, y, and z components of force on atom *i* appearing in consecutive rows. The atoms are sorted based on atom ID. -* 6 rows: Derivatives of virial stress tensor w.r.t. each parameter of each element. The ordering of the rows follows Voigt notation: *pxx*, *pyy*, *pzz*, *pyz*, *pxz*, *pxy*. +* 1 row: Derivatives of potential energy with respect to each parameter of each element. +* :math:`3N` rows: Derivatives of force components; the *x*, *y*, and *z* + components of the force on atom *i* appear in consecutive rows. The atoms are + sorted based on atom ID. +* 6 rows: Derivatives of the virial stress tensor with respect to each + parameter of each element. The ordering of the rows follows Voigt notation: + *pxx*, *pyy*, *pzz*, *pyz*, *pxz*, *pxy*. These values can be accessed by any command that uses a global array from a compute as input. See the :doc:`Howto output ` doc diff --git a/doc/src/compute_modify.rst b/doc/src/compute_modify.rst index a68f3c14e1..947a610b88 100644 --- a/doc/src/compute_modify.rst +++ b/doc/src/compute_modify.rst @@ -37,24 +37,27 @@ Description Modify one or more parameters of a previously defined compute. Not all compute styles support all parameters. -The *extra/dof* or *extra* keyword refers to how many -degrees-of-freedom are subtracted (typically from 3N) as a normalizing +The *extra/dof* or *extra* keyword refers to how many degrees of freedom are +subtracted (typically from :math:`3N`) as a normalizing factor in a temperature computation. Only computes that compute a -temperature use this option. The default is 2 or 3 for :doc:`2d or 3d systems ` which is a correction factor for an ensemble -of velocities with zero total linear momentum. For compute +temperature use this option. The default is 2 or 3 for +:doc:`2d or 3d systems `, which is a correction factor for an +ensemble of velocities with zero total linear momentum. For compute temp/partial, if one or more velocity components are excluded, the value used for *extra* is scaled accordingly. You can use a negative number for the *extra* parameter if you need to add degrees-of-freedom. See the :doc:`compute temp/asphere ` command for an example. The *dynamic/dof* or *dynamic* keyword determines whether the number -of atoms N in the compute group and their associated degrees of -freedom are re-computed each time a temperature is computed. Only +of atoms :math:`N` in the compute group and their associated degrees of +freedom (DOF) are re-computed each time a temperature is computed. Only compute styles that calculate a temperature use this option. By -default, N and their DOF are assumed to be constant. If you are -adding atoms or molecules to the system (see the :doc:`fix pour `, :doc:`fix deposit `, and :doc:`fix gcmc ` commands) or expect atoms or molecules to be lost -(e.g. due to exiting the simulation box or via :doc:`fix evaporate `), then this option should be used to -insure the temperature is correctly normalized. +default, :math:`N` and their DOF are assumed to be constant. If you are +adding atoms or molecules to the system (see the :doc:`fix pour `, +:doc:`fix deposit `, and :doc:`fix gcmc ` commands) or +expect atoms or molecules to be lost (e.g., due to exiting the simulation box +or via :doc:`fix evaporate `), then this option should be used +to ensure the temperature is correctly normalized. .. note:: @@ -75,4 +78,4 @@ Default """"""" The option defaults are extra/dof = 2 or 3 for 2d or 3d systems and -dynamic/dof = no. +dynamic/dof = *no*. diff --git a/doc/src/compute_momentum.rst b/doc/src/compute_momentum.rst index 40d2f527f5..59215c889b 100644 --- a/doc/src/compute_momentum.rst +++ b/doc/src/compute_momentum.rst @@ -6,7 +6,7 @@ compute momentum command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID momentum @@ -24,7 +24,8 @@ Description """"""""""" Define a computation that calculates the translational momentum *p* -of a group of particles. It is computed as the sum :math:`\vec{p} = \sum_i m_i \cdot \vec{v}_i` +of a group of particles. It is computed as the sum +:math:`\vec{p} = \sum_i m_i \cdot \vec{v}_i` over all particles in the compute group, where *m* and *v* are the mass and velocity vector of the particle, respectively. @@ -36,7 +37,7 @@ length 3. This value can be used by any command that uses a global vector value from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The vector value calculated by this compute is "extensive". The vector +The vector value calculated by this compute is "extensive." The vector value will be in mass\*velocity :doc:`units `. Restrictions diff --git a/doc/src/compute_msd.rst b/doc/src/compute_msd.rst index 6e89cc59c1..77694ca8fc 100644 --- a/doc/src/compute_msd.rst +++ b/doc/src/compute_msd.rst @@ -6,7 +6,7 @@ compute msd command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID msd keyword values ... @@ -34,12 +34,13 @@ Description Define a computation that calculates the mean-squared displacement (MSD) of the group of atoms, including all effects due to atoms passing through periodic boundaries. For computation of the non-Gaussian -parameter of mean-squared displacement, see the :doc:`compute msd/nongauss ` command. +parameter of mean-squared displacement, see the +:doc:`compute msd/nongauss ` command. -A vector of four quantities is calculated by this compute. The first 3 -elements of the vector are the squared dx,dy,dz displacements, summed -and averaged over atoms in the group. The fourth element is the total -squared displacement, i.e. (dx\*dx + dy\*dy + dz\*dz), summed and +A vector of four quantities is calculated by this compute. The first three +elements of the vector are the squared *dx*, *dy*, and *dz* displacements, +summed and averaged over atoms in the group. The fourth element is the total +squared displacement (i.e., :math:`dx^2 + dy^2 + dz^2`), summed and averaged over atoms in the group. The slope of the mean-squared displacement (MSD) versus time is @@ -100,12 +101,12 @@ Output info """"""""""" This compute calculates a global vector of length 4, which can be -accessed by indices 1-4 by any command that uses global vector values +accessed by indices 1--4 by any command that uses global vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The vector values are "intensive". The vector values will be in -distance\^2 :doc:`units `. +The vector values are "intensive." The vector values will be in +distance\ :math:`^2` :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_msd_chunk.rst b/doc/src/compute_msd_chunk.rst index ed13a32b7c..6be5196782 100644 --- a/doc/src/compute_msd_chunk.rst +++ b/doc/src/compute_msd_chunk.rst @@ -6,7 +6,7 @@ compute msd/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID msd/chunk chunkID @@ -27,19 +27,21 @@ Description Define a computation that calculates the mean-squared displacement (MSD) for multiple chunks of atoms. -In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom ` command, which assigns each atom +In LAMMPS, chunks are collections of atoms defined by a +:doc:`compute chunk/atom ` command, which assigns each atom to a single chunk (or no chunk). The ID for this command is specified as chunkID. For example, a single chunk could be the atoms in a -molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom ` and :doc:`Howto chunk ` +molecule or atoms in a spatial bin. See the +:doc:`compute chunk/atom ` and +:doc:`Howto chunk ` doc pages for details of how chunks can be defined and examples of how they can be used to measure properties of a system. Four quantities are calculated by this compute for each chunk. The -first 3 quantities are the squared dx,dy,dz displacements of the -center-of-mass. The fourth component is the total squared displacement, -i.e. (dx\*dx + dy\*dy + dz\*dz) of the center-of-mass. These -calculations include all effects due to atoms passing through periodic -boundaries. +first 3 quantities are the squared *dx*, *dy*, and *dz* displacements of the +center-of-mass. The fourth component is the total squared displacement +(i.e., :math:`dx^2 + dy^2 + dz^2`) of the center-of-mass. These calculations +include all effects due to atoms passing through periodic boundaries. Note that only atoms in the specified group contribute to the calculation. The :doc:`compute chunk/atom ` command @@ -58,12 +60,14 @@ compute command was first invoked. .. note:: - The number of chunks *Nchunk* calculated by the :doc:`compute chunk/atom ` command must remain constant each - time this compute is invoked, so that the displacement for each chunk + The number of chunks *Nchunk* calculated by the + :doc:`compute chunk/atom ` command must remain constant + each time this compute is invoked, so that the displacement for each chunk from its original position can be computed consistently. If *Nchunk* does not remain constant, an error will be generated. If needed, you - can enforce a constant *Nchunk* by using the *nchunk once* or *ids - once* options when specifying the :doc:`compute chunk/atom ` command. + can enforce a constant *Nchunk* by using the *nchunk once* or *ids once* + options when specifying the :doc:`compute chunk/atom ` + command. .. note:: @@ -84,7 +88,8 @@ compute command was first invoked. "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can reset the image flags - (e.g. to 0) before invoking this compute by using the :doc:`set image ` command. + (e.g., to 0) before invoking this compute by using the + :doc:`set image ` command. .. note:: @@ -109,14 +114,15 @@ Output info """"""""""" This compute calculates a global array where the number of rows = the -number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom ` command. The number of columns = -4 for dx,dy,dz and the total displacement. These values can be -accessed by any command that uses global array values from a compute -as input. See the :doc:`Howto output ` page for an +number of chunks *Nchunk* as calculated by the specified +:doc:`compute chunk/atom ` command. +The number of columns = 4 for *dx*, *dy*, *dz*, and the total displacement. +These values can be accessed by any command that uses global array values from +a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The array values are "intensive". The array values will be in -distance\^2 :doc:`units `. +The array values are "intensive." The array values will be in +distance\ :math:`^2` :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_msd_nongauss.rst b/doc/src/compute_msd_nongauss.rst index 1658d26f93..16c4e0b06c 100644 --- a/doc/src/compute_msd_nongauss.rst +++ b/doc/src/compute_msd_nongauss.rst @@ -6,7 +6,7 @@ compute msd/nongauss command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID msd/nongauss keyword values ... @@ -35,21 +35,21 @@ Define a computation that calculates the mean-squared displacement including all effects due to atoms passing through periodic boundaries. A vector of three quantities is calculated by this compute. The first -element of the vector is the total squared dx,dy,dz displacements -drsquared = (dx\*dx + dy\*dy + dz\*dz) of atoms, and the second is the -fourth power of these displacements drfourth = (dx\*dx + dy\*dy + -dz\*dz)\*(dx\*dx + dy\*dy + dz\*dz), summed and averaged over atoms in the -group. The third component is the nonGaussian diffusion parameter NGP = -3\*drfourth/(5\*drsquared\*drsquared), i.e. +element of the vector is the total squared displacement, +:math:`dr^2 = dx^2 + dy^2 + dz^2`, of the atoms, and the second is the +fourth power of these displacements, :math:`dr^4 = (dx^2 + dy^2 + dz^2)^2`, +summed and averaged over atoms in the group. The third component is the +non-Gaussian diffusion parameter NGP, .. math:: - NGP(t) = 3<(r(t)-r(0))^4>/(5<(r(t)-r(0))^2>^2) - 1 + \text{NGP}(t) = \frac{3\left\langle(r(t)-r(0))^4\right\rangle} + {5\left\langle(r(t)-r(0))^2\right\rangle^2} - 1. The NGP is a commonly used quantity in studies of dynamical -heterogeneity. Its minimum theoretical value (-0.4) occurs when all -atoms have the same displacement magnitude. NGP=0 for Brownian -diffusion, while NGP > 0 when some mobile atoms move faster than +heterogeneity. Its minimum theoretical value :math:`(-0.4)` occurs when all +atoms have the same displacement magnitude. :math:`\text{NGP}=0` for Brownian +diffusion, while :math:`\text{NGP} > 0` when some mobile atoms move faster than others. If the *com* option is set to *yes* then the effect of any drift in @@ -63,13 +63,13 @@ Output info """"""""""" This compute calculates a global vector of length 3, which can be -accessed by indices 1-3 by any command that uses global vector values +accessed by indices 1--3 by any command that uses global vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The vector values are "intensive". The first vector value will be in -distance\^2 :doc:`units `, the second is in distance\^4 units, and -the third is dimensionless. +The vector values are "intensive." The first vector value will be in +distance\ :math:`^2` :doc:`units `, the second is in +distance\ :math:`^4` units, and the third is dimensionless. Restrictions """""""""""" diff --git a/doc/src/compute_nbond_atom.rst b/doc/src/compute_nbond_atom.rst index e86986287f..0e53de3e49 100644 --- a/doc/src/compute_nbond_atom.rst +++ b/doc/src/compute_nbond_atom.rst @@ -6,7 +6,7 @@ compute nbond/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID nbond/atom diff --git a/doc/src/compute_omega_chunk.rst b/doc/src/compute_omega_chunk.rst index 90baf9e2b3..8c32d6491e 100644 --- a/doc/src/compute_omega_chunk.rst +++ b/doc/src/compute_omega_chunk.rst @@ -6,7 +6,7 @@ compute omega/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID omega/chunk chunkID @@ -27,18 +27,23 @@ Description Define a computation that calculates the angular velocity (omega) of multiple chunks of atoms. -In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom ` command, which assigns each atom +In LAMMPS, chunks are collections of atoms defined by a +:doc:`compute chunk/atom ` command, which assigns each atom to a single chunk (or no chunk). The ID for this command is specified as chunkID. For example, a single chunk could be the atoms in a -molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom ` and :doc:`Howto chunk ` +molecule or atoms in a spatial bin. See the +:doc:`compute chunk/atom ` and +:doc:`Howto chunk ` doc pages for details of how chunks can be defined and examples of how they can be used to measure properties of a system. -This compute calculates the 3 components of the angular velocity -vector for each chunk, via the formula L = Iw where L is the angular -momentum vector of the chunk, I is its moment of inertia tensor, and w -is omega = angular velocity of the chunk. The calculation includes -all effects due to atoms passing through periodic boundaries. +This compute calculates the three components of the angular velocity +vector for each chunk via the formula +:math:`\vec L = \mathrm{I}\cdot \vec\omega`, where :math:`\vec L` is the +angular momentum vector of the chunk, :math:`\mathrm{I}` is its moment of +inertia tensor, and :math:`\omega` is the angular velocity of the chunk. +The calculation includes all effects due to atoms passing through periodic +boundaries. Note that only atoms in the specified group contribute to the calculation. The :doc:`compute chunk/atom ` command @@ -56,7 +61,8 @@ non-zero chunk IDs. of "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can reset the image flags - (e.g. to 0) before invoking this compute by using the :doc:`set image ` command. + (e.g., to 0) before invoking this compute by using the + :doc:`set image ` command. The simplest way to output the results of the compute omega/chunk calculation to a file is to use the :doc:`fix ave/time ` @@ -71,14 +77,14 @@ command, for example: Output info """"""""""" -This compute calculates a global array where the number of rows = the -number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom ` command. The number of columns = -3 for the 3 xyz components of the angular velocity for each chunk. +This compute calculates a global array where the number of rows is the +number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom ` command. The number of columns is 3 for the three +(*x*, *y*, *z*) components of the angular velocity for each chunk. These values can be accessed by any command that uses global array -values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output -options. +values from a compute as input. See the :doc:`Howto output ` +page for an overview of LAMMPS output options. -The array values are "intensive". The array values will be in +The array values are "intensive." The array values will be in velocity/distance :doc:`units `. Restrictions diff --git a/doc/src/compute_orientorder_atom.rst b/doc/src/compute_orientorder_atom.rst index 82c7c57495..01535aa880 100644 --- a/doc/src/compute_orientorder_atom.rst +++ b/doc/src/compute_orientorder_atom.rst @@ -9,7 +9,7 @@ Accelerator Variants: *orientorder/atom/kk* Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID orientorder/atom keyword values ... @@ -42,30 +42,30 @@ Description """"""""""" Define a computation that calculates a set of bond-orientational -order parameters :math:`Q_l` for each atom in a group. These order parameters +order parameters :math:`Q_\ell` for each atom in a group. These order parameters were introduced by :ref:`Steinhardt et al. ` as a way to characterize the local orientational order in atomic structures. -For each atom, :math:`Q_l` is a real number defined as follows: +For each atom, :math:`Q_\ell` is a real number defined as follows: .. math:: - \bar{Y}_{lm} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{lm}( \theta( {\bf r}_{ij} ), \phi( {\bf r}_{ij} ) ) \\ - Q_l = & \sqrt{\frac{4 \pi}{2 l + 1} \sum_{m = -l}^{m = l} \bar{Y}_{lm} \bar{Y}^*_{lm}} + \bar{Y}_{\ell m} = & \frac{1}{nnn}\sum_{j = 1}^{nnn} Y_{\ell m}\bigl( \theta( {\bf r}_{ij} ), \phi( {\bf r}_{ij} ) \bigr) \\ + Q_\ell = & \sqrt{\frac{4 \pi}{2 \ell + 1} \sum_{m = -\ell }^{m = \ell } \bar{Y}_{\ell m} \bar{Y}^*_{\ell m}} The first equation defines the local order parameters as averages -of the spherical harmonics :math:`Y_{lm}` for each neighbor. +of the spherical harmonics :math:`Y_{\ell m}` for each neighbor. These are complex number components of the 3D analog of the 2D order parameter :math:`q_n`, which is implemented as LAMMPS compute :doc:`hexorder/atom `. The summation is over the *nnn* nearest -neighbors of the central atom. -The angles :math:`theta` and :math:`phi` are the standard spherical polar angles +neighbors of the central atom. The angles :math:`\theta` and :math:`\phi` are +the standard spherical polar angles defining the direction of the bond vector :math:`r_{ij}`. -The phase and sign of :math:`Y_{lm}` follow the standard conventions, -so that :math:`{\rm sign}(Y_{ll}(0,0)) = (-1)^l`. -The second equation defines :math:`Q_l`, which is a +The phase and sign of :math:`Y_{\ell m}` follow the standard conventions, +so that :math:`\mathrm{sign}(Y_{\ell\ell}(0,0)) = (-1)^\ell`. +The second equation defines :math:`Q_\ell`, which is a rotationally invariant non-negative amplitude obtained by summing -over all the components of degree *l*\ . +over all the components of degree :math:`\ell`. The optional keyword *cutoff* defines the distance cutoff used when searching for neighbors. The default value, also @@ -73,7 +73,7 @@ the maximum allowable value, is the cutoff specified by the pair style. The optional keyword *nnn* defines the number of nearest -neighbors used to calculate :math:`Q_l`. The default value is 12. +neighbors used to calculate :math:`Q_\ell`. The default value is 12. If the value is NULL, then all neighbors up to the specified distance cutoff are used. @@ -84,32 +84,45 @@ degree of each order parameter. Because :math:`Q_2` and all odd-degree order parameters are zero for atoms in cubic crystals (see :ref:`Steinhardt `), the default order parameters are :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`. For the FCC -crystal with *nnn* =12, :math:`Q_4 = \sqrt{\frac{7}{192}} = 0.19094...`. +crystal with *nnn* =12, + +.. math:: + Q_4 = \sqrt{\frac{7}{192}} \approx 0.19094 + The numerical values of all order -parameters up to :math:`Q_12` for a range of commonly encountered +parameters up to :math:`Q_{12}` for a range of commonly encountered high-symmetry structures are given in Table I of :ref:`Mickel et al. `, and these can be reproduced with this compute. -The optional keyword *wl* will output the third-order invariants :math:`W_l` +The optional keyword *wl* will output the third-order invariants :math:`W_\ell` (see Eq. 1.4 in :ref:`Steinhardt `) for the same degrees as -for the :math:`Q_l` parameters. For the FCC crystal with *nnn* =12, -:math:`W_4` = -sqrt(14/143).(49/4096)/Pi\^1.5 = -0.0006722136... +for the :math:`Q_\ell` parameters. For the FCC crystal with *nnn* = 12, + +.. math:: + + W_4 = -\sqrt{\frac{14}{143}} \left(\frac{49}{4096}\right) \pi^{-3/2} \approx -0.0006722136 The optional keyword *wl/hat* will output the normalized third-order -invariants :math:`\hat{W}_l` (see Eq. 2.2 in :ref:`Steinhardt `) -for the same degrees as for the :math:`Q_l` parameters. For the FCC crystal -with *nnn* =12, :math:`\hat{W}_4 = -\frac{7}{3} \sqrt{\frac{2}{429}} = -0.159317...` -The numerical -values of :math:`\hat{W}_l` for a range of commonly encountered high-symmetry -structures are given in Table I of :ref:`Steinhardt `, and these -can be reproduced with this keyword. +invariants :math:`\hat{W}_\ell` (see Eq. 2.2 in :ref:`Steinhardt `) +for the same degrees as for the :math:`Q_\ell` parameters. For the FCC crystal +with *nnn* =12, + +.. math:: + + \hat{W}_4 = -\frac{7}{3} \sqrt{\frac{2}{429}} \approx -0.159317 + +The numerical values of :math:`\hat{W}_\ell` for a range of commonly +encountered high-symmetry structures are given in Table I of +:ref:`Steinhardt `, and these can be reproduced with this keyword. The optional keyword *components* will output the components of the -*normalized* complex vector :math:`\hat{Y}_{lm} = \bar{Y}_{lm}/|\bar{Y}_{lm}|` of degree *ldegree*\, -which must be included in the list of order parameters to be computed. This option can be used -in conjunction with :doc:`compute coord_atom ` to -calculate the ten Wolde's criterion to identify crystal-like -particles, as discussed in :ref:`ten Wolde `. +*normalized* complex vector +:math:`\hat{Y}_{\ell m} = \bar{Y}_{\ell m}/|\bar{Y}_{\ell m}|` +of degree *ldegree*\, which must be included in the list of order parameters to +be computed. This option can be used in conjunction with +:doc:`compute coord_atom ` to calculate the ten Wolde's +criterion to identify crystal-like particles, as discussed in +:ref:`ten Wolde `. The optional keyword *chunksize* is only applicable when using the the KOKKOS package and is ignored otherwise. This keyword controls @@ -119,12 +132,12 @@ if there are 32768 atoms in the simulation and the *chunksize* is set to 16384, the parameter calculation will be broken up into two passes. -The value of :math:`Q_l` is set to zero for atoms not in the +The value of :math:`Q_\ell` is set to zero for atoms not in the specified compute group, as well as for atoms that have less than *nnn* neighbors within the distance cutoff, unless *nnn* is NULL. The neighbor list needed to compute this quantity is constructed each -time the calculation is performed (i.e. each time a snapshot of atoms +time the calculation is performed (i.e., each time a snapshot of atoms is dumped). Thus it can be inefficient to compute/dump this quantity too frequently. @@ -155,19 +168,21 @@ Output info """"""""""" This compute calculates a per-atom array with *nlvalues* columns, -giving the :math:`Q_l` values for each atom, which are real numbers on the -range :math:`0 <= Q_l <= 1`. +giving the :math:`Q_\ell` values for each atom, which are real numbers in the +range :math:`0 \le Q_\ell \le 1`. -If the keyword *wl* is set to yes, then the :math:`W_l` values for each +If the keyword *wl* is set to yes, then the :math:`W_\ell` values for each atom will be added to the output array, which are real numbers. -If the keyword *wl/hat* is set to yes, then the :math:`\hat{W}_l` +If the keyword *wl/hat* is set to yes, then the :math:`\hat{W}_\ell` values for each atom will be added to the output array, which are real numbers. If the keyword *components* is set, then the real and imaginary parts -of each component of *normalized* :math:`\hat{Y}_{lm}` will be added to the -output array in the following order: :math:`{\rm Re}(\hat{Y}_{-m}), {\rm Im}(\hat{Y}_{-m}), -{\rm Re}(\hat{Y}_{-m+1}), {\rm Im}(\hat{Y}_{-m+1}), \dots , {\rm Re}(\hat{Y}_m), {\rm Im}(\hat{Y}_m)`. +of each component of *normalized* :math:`\hat{Y}_{\ell m}` will be added to the +output array in the following order: +:math:`\Re(\hat{Y}_{-m}),` :math:`\Im(\hat{Y}_{-m}),` +:math:`\Re(\hat{Y}_{-m+1}),` :math:`\Im(\hat{Y}_{-m+1}), \dotsc,` +:math:`\Re(\hat{Y}_m),` :math:`\Im(\hat{Y}_m).` In summary, the per-atom array will contain *nlvalues* columns, followed by an additional *nlvalues* columns if *wl* is set to yes, followed by @@ -193,7 +208,7 @@ Default """"""" The option defaults are *cutoff* = pair style cutoff, *nnn* = 12, -*degrees* = 5 4 6 8 10 12 i.e. :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`, +*degrees* = 5 4 6 8 10 12 (i.e., :math:`Q_4`, :math:`Q_6`, :math:`Q_8`, :math:`Q_{10}`, and :math:`Q_{12}`), *wl* = no, *wl/hat* = no, *components* off, and *chunksize* = 16384 ---------- diff --git a/doc/src/compute_pair.rst b/doc/src/compute_pair.rst index b43c4bd6d7..2ec7fc0421 100644 --- a/doc/src/compute_pair.rst +++ b/doc/src/compute_pair.rst @@ -6,7 +6,7 @@ compute pair command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID pair pstyle [nstyle] [evalue] @@ -74,7 +74,7 @@ Output info This compute calculates a global scalar which is *epair* or *evdwl* or *ecoul*\ . If the pair style supports it, it also calculates a global -vector of length >= 1, as determined by the pair style. These values +vector of length :math:`\ge` 1, as determined by the pair style. These values can be used by any command that uses global scalar or vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. diff --git a/doc/src/compute_pair_local.rst b/doc/src/compute_pair_local.rst index 38953d203c..bcfec11f80 100644 --- a/doc/src/compute_pair_local.rst +++ b/doc/src/compute_pair_local.rst @@ -6,14 +6,14 @@ compute pair/local command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID pair/local value1 value2 ... keyword args ... * ID, group-ID are documented in :doc:`compute ` command * pair/local = style name of this compute command * one or more values may be appended -* value = *dist* or *dx* or *dy* or *dz* or *eng* or *force* or *fx* or *fy* or *fz* or *pN* +* value = *dist* or *dx* or *dy* or *dz* or *eng* or *force* or *fx* or *fy* or *fz* or *p1* or *p2* or ... .. parsed-literal:: @@ -22,7 +22,7 @@ Syntax *eng* = pairwise energy *force* = pairwise force *fx*,\ *fy*,\ *fz* = components of pairwise force - *pN* = pair style specific quantities for allowed N values + *p1*, *p2*, ... = pair style specific quantities for allowed N values * zero or more keyword/arg pairs may be appended * keyword = *cutoff* @@ -57,7 +57,7 @@ force cutoff distance for that interaction, as defined by the commands. The value *dist* is the distance between the pair of atoms. -The values *dx*, *dy*, and *dz* are the xyz components of the +The values *dx*, *dy*, and *dz* are the :math:`(x,y,z)` components of the *distance* between the pair of atoms. This value is always the distance from the atom of lower to the one with the higher id. @@ -65,21 +65,21 @@ The value *eng* is the interaction energy for the pair of atoms. The value *force* is the force acting between the pair of atoms, which is positive for a repulsive force and negative for an attractive -force. The values *fx*, *fy*, and *fz* are the xyz components of +force. The values *fx*, *fy*, and *fz* are the :math:`(x,y,z)` components of *force* on atom I. A pair style may define additional pairwise quantities which can be -accessed as *p1* to *pN*, where N is defined by the pair style. Most -pair styles do not define any additional quantities, so N = 0. An -example of ones that do are the :doc:`granular pair styles ` +accessed as *p1* to *pN*, where :math:`N` is defined by the pair style. +Most pair styles do not define any additional quantities, so :math:`N = 0`. +An example of ones that do are the :doc:`granular pair styles ` which calculate the tangential force between two particles and return -its components and magnitude acting on atom I for N = 1,2,3,4. See -individual pair styles for details. +its components and magnitude acting on atom :math:`I` for +:math:`N \in \{1,2,3,4\}`. See individual pair styles for details. When using *pN* with pair style *hybrid*, the output will be the Nth quantity from the sub-style that computes the pairwise interaction (based on atom types). If that sub-style does not define a *pN*, -the output will be 0.0. The maximum allowed N is the maximum number +the output will be 0.0. The maximum allowed :math:`N` is the maximum number of quantities provided by any sub-style. When using *pN* with pair style *hybrid/overlay* the quantities @@ -104,7 +104,9 @@ the pairwise cutoff defined by the :doc:`pair_style ` command for the types of the two atoms is used. For the *radius* setting, the sum of the radii of the two particles is used as a cutoff. For example, this is appropriate for granular particles which -only interact when they are overlapping, as computed by :doc:`granular pair styles `. Note that if a granular model defines atom +only interact when they are overlapping, as computed by +:doc:`granular pair styles `. +Note that if a granular model defines atom types such that all particles of a specific type are monodisperse (same diameter), then the two settings are effectively identical. @@ -113,7 +115,8 @@ no consistent ordering of the entries within the local vector or array from one timestep to the next. The only consistency that is guaranteed is that the ordering on a particular timestep will be the same for local vectors or arrays generated by other compute commands. -For example, pair output from the :doc:`compute property/local ` command can be combined +For example, pair output from the +:doc:`compute property/local ` command can be combined with data from this command and output by the :doc:`dump local ` command in a consistent way. @@ -127,13 +130,13 @@ Here is an example of how to do this: .. note:: - For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4 + For pairs, if two atoms I,J are involved in 1--2, 1--3, and 1--4 interactions within the molecular topology, their pairwise interaction may be turned off, and thus they may not appear in the neighbor list, and will not be part of the local data created by this command. More specifically, this will be true of I,J pairs with a weighting factor of 0.0; pairs with a non-zero weighting factor are included. The - weighting factors for 1-2, 1-3, and 1-4 pairwise interactions are set + weighting factors for 1--2, 1--3, and 1--4 pairwise interactions are set by the :doc:`special_bonds ` command. An exception is if long-range Coulombics are being computed via the :doc:`kspace_style ` command, then atom pairs with diff --git a/doc/src/compute_pe.rst b/doc/src/compute_pe.rst index 4597ea7533..825fe4cba4 100644 --- a/doc/src/compute_pe.rst +++ b/doc/src/compute_pe.rst @@ -6,7 +6,7 @@ compute pe command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID pe keyword ... @@ -27,19 +27,19 @@ Description """"""""""" Define a computation that calculates the potential energy of the -entire system of atoms. The specified group must be "all". See the +entire system of atoms. The specified group must be "all." See the :doc:`compute pe/atom ` command if you want per-atom energies. These per-atom values could be summed for a group of atoms via the :doc:`compute reduce ` command. -The energy is calculated by the various pair, bond, etc potentials +The energy is calculated by the various pair, bond, etc. potentials defined for the simulation. If no extra keywords are listed, then the potential energy is the sum of pair, bond, angle, dihedral, improper, -kspace (long-range), and fix energy. I.e. it is as if all the -keywords were listed. If any extra keywords are listed, then only +:math:`k`-space (long-range), and fix energy (i.e., it is as though all the +keywords were listed). If any extra keywords are listed, then only those components are summed to compute the potential energy. -The Kspace contribution requires 1 extra FFT each timestep the energy +The :math:`k`-space contribution requires 1 extra FFT each timestep the energy is calculated, if using the PPPM solver via the :doc:`kspace_style pppm ` command. Thus it can increase the cost of the PPPM calculation if it is needed on a large fraction of the simulation timesteps. @@ -73,7 +73,7 @@ value can be used by any command that uses a global scalar value from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "extensive". The +The scalar value calculated by this compute is "extensive." The scalar value will be in energy :doc:`units `. Restrictions diff --git a/doc/src/compute_pe_atom.rst b/doc/src/compute_pe_atom.rst index ab6db9c786..99f63ca877 100644 --- a/doc/src/compute_pe_atom.rst +++ b/doc/src/compute_pe_atom.rst @@ -6,7 +6,7 @@ compute pe/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID pe/atom keyword ... @@ -34,20 +34,20 @@ you want the potential energy of the entire system. The per-atom energy is calculated by the various pair, bond, etc potentials defined for the simulation. If no extra keywords are listed, then the potential energy is the sum of pair, bond, angle, -dihedral,improper, kspace (long-range), and fix energy. I.e. it is as -if all the keywords were listed. If any extra keywords are listed, +dihedral, improper, :math:`k`-space (long-range), and fix energy (i.e., it is as +though all the keywords were listed). If any extra keywords are listed, then only those components are summed to compute the potential energy. Note that the energy of each atom is due to its interaction with all other atoms in the simulation, not just with other atoms in the group. -For an energy contribution produced by a small set of atoms (e.g. 4 +For an energy contribution produced by a small set of atoms (e.g., 4 atoms in a dihedral or 3 atoms in a Tersoff 3-body interaction), that -energy is assigned in equal portions to each atom in the set. -E.g. 1/4 of the dihedral energy to each of the 4 atoms. +energy is assigned in equal portions to each atom in the set (e.g., 1/4 of the +dihedral energy to each of the four atoms). The :doc:`dihedral_style charmm ` style calculates -pairwise interactions between 1-4 atoms. The energy contribution of +pairwise interactions between 1--4 atoms. The energy contribution of these terms is included in the pair energy, not the dihedral energy. The KSpace contribution is calculated using the method in @@ -81,8 +81,9 @@ in the last 2 columns of thermo output: .. note:: The per-atom energy does not include any Lennard-Jones tail - corrections to the energy added by the :doc:`pair_modify tail yes ` command, since those are contributions to the - global system energy. + corrections to the energy added by the + :doc:`pair_modify tail yes ` command, since those are + contributions to the global system energy. Output info """"""""""" diff --git a/doc/src/compute_plasticity_atom.rst b/doc/src/compute_plasticity_atom.rst index 6861dd7cfc..ad0c22dbf5 100644 --- a/doc/src/compute_plasticity_atom.rst +++ b/doc/src/compute_plasticity_atom.rst @@ -6,7 +6,7 @@ compute plasticity/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID plasticity/atom @@ -24,16 +24,19 @@ Description """"""""""" Define a computation that calculates the per-atom plasticity for each -atom in a group. This is a quantity relevant for :doc:`Peridynamics models `. See `this document `_ +atom in a group. This is a quantity relevant for +:doc:`Peridynamics models `. +See `this document `_ for an overview of LAMMPS commands for Peridynamics modeling. The plasticity for a Peridynamic particle is the so-called consistency -parameter (lambda). For elastic deformation lambda = 0, otherwise -lambda > 0 for plastic deformation. For details, see +parameter (:math:`\lambda`). For elastic deformation, :math:`\lambda = 0`, +otherwise :math:`\lambda > 0` for plastic deformation. For details, see :ref:`(Mitchell) ` and the PDF doc included in the LAMMPS distribution in `doc/PDF/PDLammps_EPS.pdf `_. -This command can be invoked for one of the Peridynamic :doc:`pair styles `: peri/eps. +This command can be invoked for one of the Peridynamic +:doc:`pair styles `: peri/eps. The plasticity value will be 0.0 for atoms not in the specified compute group. @@ -46,7 +49,7 @@ any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The per-atom vector values are unitless numbers (lambda) >= 0.0. +The per-atom vector values are unitless numbers :math:`\lambda \ge 0.0`. Restrictions """""""""""" @@ -70,5 +73,5 @@ none .. _Mitchell: **(Mitchell)** Mitchell, "A non-local, ordinary-state-based -viscoelasticity model for peridynamics", Sandia National Lab Report, +viscoelasticity model for peridynamics," Sandia National Lab Report, 8064:1-28 (2011). diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst index ab57786c05..c1a9e3d2ec 100644 --- a/doc/src/compute_pressure.rst +++ b/doc/src/compute_pressure.rst @@ -6,7 +6,7 @@ compute pressure command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID pressure temp-ID keyword ... @@ -29,7 +29,8 @@ Description """"""""""" Define a computation that calculates the pressure of the entire system -of atoms. The specified group must be "all". See the :doc:`compute stress/atom ` command if you want per-atom +of atoms. The specified group must be "all." See the +:doc:`compute stress/atom ` command if you want per-atom pressure (stress). These per-atom values could be summed for a group of atoms via the :doc:`compute reduce ` command. @@ -37,35 +38,37 @@ The pressure is computed by the formula .. math:: - P = \frac{N k_B T}{V} + \frac{\sum_{i}^{N'} r_i \bullet f_i}{dV} + P = \frac{N k_B T}{V} + \frac{1}{V d}\sum_{i=1}^{N'} \vec r_i \cdot \vec f_i where *N* is the number of atoms in the system (see discussion of DOF -below), :math:`k_B` is the Boltzmann constant, *T* is the temperature, d -is the dimensionality of the system (2 or 3 for 2d/3d), and *V* is the -system volume (or area in 2d). The second term is the virial, equal to --dU/dV, computed for all pairwise as well as 2-body, 3-body, 4-body, -many-body, and long-range interactions, where :math:`r_i` and -:math:`f_i` are the position and force vector of atom *i*, and the black -dot indicates a dot product. This is computed in parallel for each -sub-domain and then summed over all parallel processes. Thus N' -necessarily includes atoms from neighboring sub-domains (so-called ghost -atoms) and the position and force vectors of ghost atoms are thus -included in the summation. Only when running in serial and without -periodic boundary conditions is N' = N = the number of atoms in the -system. :doc:`Fixes ` that impose constraints (e.g. the :doc:`fix -shake ` command) may also contribute to the virial term. +below), :math:`k_B` is the Boltzmann constant, :math:`T` is the +temperature, *d* is the dimensionality of the system (2 for 2d, 3 for +3d), and *V* is the system volume (or area in 2d). The second term is +the virial, equal to :math:`-dU/dV`, computed for all pairwise as well +as 2-body, 3-body, 4-body, many-body, and long-range interactions, where +:math:`\vec r_i` and :math:`\vec f_i` are the position and force vector +of atom *i*, and the dot indicates the dot product (scalar product). +This is computed in parallel for each sub-domain and then summed over +all parallel processes. Thus :math:`N'` necessarily includes atoms from +neighboring sub-domains (so-called ghost atoms) and the position and +force vectors of ghost atoms are thus included in the summation. Only +when running in serial and without periodic boundary conditions is +:math:`N' = N` the number of atoms in the system. :doc:`Fixes ` +that impose constraints (e.g., the :doc:`fix shake ` command) +may also contribute to the virial term. A symmetric pressure tensor, stored as a 6-element vector, is also -calculated by this compute. The 6 components of the vector are -ordered xx, yy, zz, xy, xz, yz. The equation for the I,J components -(where I and J = x,y,z) is similar to the above formula, except that -the first term uses components of the kinetic energy tensor and the +calculated by this compute. The six components of the vector are +ordered :math:`xx,` :math:`yy,` :math:`zz,` :math:`xy,` :math:`xz,` :math:`yz.` +The equation for the :math:`(I,J)` components (where :math:`I` and :math:`J` +are :math:`x`, :math:`y`, or :math:`z`) is similar to the above formula, +except that the first term uses components of the kinetic energy tensor and the second term uses components of the virial tensor: .. math:: - P_{IJ} = \frac{\sum_{k}^{N} m_k v_{k_I} v_{k_J}}{V} + - \frac{\sum_{k}^{N'} r_{k_I} f_{k_J}}{V} + P_{IJ} = \frac{1}{V}\sum_{k=1}^{N} m_k v_{k_I} v_{k_J} + + \frac{1}{V}\sum_{k=1}^{N'} r_{k_I} f_{k_J}. If no extra keywords are listed, the entire equations above are calculated. This includes a kinetic energy (temperature) term and the @@ -89,27 +92,30 @@ command. If the kinetic energy is not included in the pressure, than the temperature compute is not used and can be specified as NULL. Normally the temperature compute used by compute pressure should calculate the temperature of all atoms for consistency with the virial -term, but any compute style that calculates temperature can be used, -e.g. one that excludes frozen atoms or other degrees of freedom. +term, but any compute style that calculates temperature can be used +(e.g., one that excludes frozen atoms or other degrees of freedom). Note that if desired the specified temperature compute can be one that subtracts off a bias to calculate a temperature using only the thermal -velocity of the atoms, e.g. by subtracting a background streaming -velocity. See the doc pages for individual :doc:`compute commands ` to determine which ones include a bias. +velocity of the atoms (e.g., by subtracting a background streaming +velocity). +See the doc pages for individual :doc:`compute commands ` to determine +which ones include a bias. -Also note that the N in the first formula above is really -degrees-of-freedom divided by d = dimensionality, where the DOF value -is calculated by the temperature compute. See the various :doc:`compute temperature ` styles for details. +Also note that the :math:`N` in the first formula above is really +degrees-of-freedom divided by :math:`d` = dimensionality, where the DOF value +is calculated by the temperature compute. +See the various :doc:`compute temperature ` styles for details. -A compute of this style with the ID of "thermo_press" is created when +A compute of this style with the ID of thermo_press is created when LAMMPS starts up, as if this command were in the input script: .. code-block:: LAMMPS compute thermo_press all pressure thermo_temp -where "thermo_temp" is the ID of a similarly defined compute of style -"temp". See the "thermo_style" command for more details. +where thermo_temp is the ID of a similarly defined compute of style +"temp." See the :doc:`thermo_style ` command for more details. ---------- @@ -122,15 +128,16 @@ Output info This compute calculates a global scalar (the pressure) and a global vector of length 6 (pressure tensor), which can be accessed by indices -1-6. These values can be used by any command that uses global scalar +1--6. These values can be used by any command that uses global scalar or vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. The ordering of values in the symmetric pressure tensor is as follows: -pxx, pyy, pzz, pxy, pxz, pyz. +:math:`p_{xx},` :math:`p_{yy},` :math:`p_{zz},` :math:`p_{xy},` +:math:`p_{xz},` :math:`p_{yz}.` The scalar and vector values calculated by this compute are -"intensive". The scalar and vector values will be in pressure +"intensive." The scalar and vector values will be in pressure :doc:`units `. Restrictions diff --git a/doc/src/compute_pressure_uef.rst b/doc/src/compute_pressure_uef.rst index 2e53961d00..2168272b57 100644 --- a/doc/src/compute_pressure_uef.rst +++ b/doc/src/compute_pressure_uef.rst @@ -6,7 +6,7 @@ compute pressure/uef command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID pressure/uef temp-ID keyword ... @@ -42,14 +42,14 @@ 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 ` page for more info. +was built with that package. See the :doc:`Build package ` page +for more info. This command can only be used when :doc:`fix nvt/uef ` or :doc:`fix npt/uef ` is active. The kinetic contribution to the pressure tensor -will be accurate only when -the compute specified by *temp-ID* is a +will be accurate only when the compute specified by *temp-ID* is a :doc:`compute temp/uef `. Related commands diff --git a/doc/src/compute_property_atom.rst b/doc/src/compute_property_atom.rst index fee859d96e..71cf4dda72 100644 --- a/doc/src/compute_property_atom.rst +++ b/doc/src/compute_property_atom.rst @@ -6,7 +6,7 @@ compute property/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID property/atom input1 input2 ... @@ -31,7 +31,7 @@ Syntax corner2x, corner2y, corner2z, corner3x, corner3y, corner3z, i_name, d_name, i2_name[I], d2_name[I], - vfrac, s0, spin, eradius, ervel, erforce, + vfrac, s0, espin, eradius, ervel, erforce, rho, drho, e, de, cv, buckling, .. parsed-literal:: @@ -76,7 +76,7 @@ Syntax .. parsed-literal:: EFF and AWPMD package per-atom properties: - spin = electron spin + espin = electron spin eradius = electron radius ervel = electron radial velocity erforce = electron radial force @@ -127,7 +127,7 @@ LAMMPS. The values are stored in a per-atom vector or array as discussed below. Zeroes are stored for atoms not in the specified group or for quantities that are not defined for a particular particle in the group -(e.g. *shapex* if the particle is not an ellipsoid). +(e.g., *shapex* if the particle is not an ellipsoid). Attributes *i_name*, *d_name*, *i2_name*, *d2_name* refer to custom per-atom integer and floating-point vectors or arrays that have been @@ -135,7 +135,7 @@ added via the :doc:`fix property/atom ` command. When that command is used specific names are given to each attribute which are the "name" portion of these attributes. For arrays *i2_name* and *d2_name*, the column of the array must also be included following -the name in brackets: e.g. d2_xyz[2], i2_mySpin[3]. +the name in brackets (e.g., d2_xyz[2] or i2_mySpin[3]). The additional quantities only accessible via this command, and not directly via the :doc:`dump custom ` command, are as follows. @@ -144,21 +144,21 @@ directly via the :doc:`dump custom ` command, are as follows. number of explicit bonds assigned to an atom. Note that if the :doc:`newton bond ` command is set to *on*\ , which is the default, then every bond in the system is assigned to only one of the -two atoms in the bond. Thus a bond between atoms I,J may be tallied -for either atom I or atom J. If :doc:`newton bond off ` is -set, it will be tallied with both atom I and atom J. +two atoms in the bond. Thus a bond between atoms :math:`I` and :math:`J` may +be tallied for either atom :math:`I` or atom :math:`J`. +If :doc:`newton bond off ` is set, it will be tallied with both atom +:math:`I` and atom :math:`J`. -*Shapex*, *shapey*, and *shapez* are defined for ellipsoidal particles -and define the 3d shape of each particle. +The quantities *shapex*, *shapey*, and *shapez* are defined for ellipsoidal +particles and define the 3d shape of each particle. -*Quatw*, *quati*, *quatj*, and *quatk* are defined for ellipsoidal -particles and body particles and store the 4-vector quaternion +The quantities *quatw*, *quati*, *quatj*, and *quatk* are defined for +ellipsoidal particles and body particles and store the 4-vector quaternion representing the orientation of each particle. See the :doc:`set ` command for an explanation of the quaternion vector. -*End1x*, *end1y*, *end1z*, *end2x*, *end2y*, *end2z*, are -defined for line segment particles and define the end points of each -line segment. +*End1x*, *end1y*, *end1z*, *end2x*, *end2y*, *end2z*, are defined for line +segment particles and define the end points of each line segment. *Corner1x*, *corner1y*, *corner1z*, *corner2x*, *corner2y*, *corner2z*, *corner3x*, *corner3y*, *corner3z*, are defined for @@ -167,6 +167,10 @@ triangular particles and define the corner points of each triangle. In addition, the various per-atom quantities listed above for specific packages are only accessible by this command. +.. versionchanged:: TBD + + The *espin* property was previously called *spin*. + Output info """"""""""" @@ -179,12 +183,12 @@ per-atom values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. The vector or array values will be in whatever :doc:`units ` the -corresponding attribute is in, e.g. velocity units for vx, charge -units for q, etc. +corresponding attribute is in (e.g., velocity units for *vx*, charge +units for *q*). -For the spin quantities, sp is in the units of the Bohr magneton, spx, -spy, and spz are unitless quantities, and fmx, fmy and fmz are given -in rad/THz. +For the spin quantities, *sp* is in the units of the Bohr magneton; +*spx*, *spy*, and *spz* are unitless quantities; and *fmx*, *fmy*, and *fmz* +are given in rad/THz. Restrictions """""""""""" @@ -194,8 +198,8 @@ Related commands """""""""""""""" :doc:`dump custom `, :doc:`compute reduce `, -:doc::doc:`fix ave/atom `, :doc:`fix ave/chunk -:doc:`, `fix property/atom ` +:doc:`fix ave/atom `, :doc:`fix ave/chunk `, +:doc:`fix property/atom ` Default """"""" diff --git a/doc/src/compute_property_chunk.rst b/doc/src/compute_property_chunk.rst index 48b3641e84..6475a4b962 100644 --- a/doc/src/compute_property_chunk.rst +++ b/doc/src/compute_property_chunk.rst @@ -6,7 +6,7 @@ compute property/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID property/chunk chunkID input1 input2 ... @@ -35,19 +35,24 @@ Description Define a computation that stores the specified attributes of chunks of atoms. -In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom ` command, which assigns each atom +In LAMMPS, chunks are collections of atoms defined by a +:doc:`compute chunk/atom ` command, which assigns each atom to a single chunk (or no chunk). The ID for this command is specified -as chunkID. For example, a single chunk could be the atoms in a -molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom ` and :doc:`Howto chunk ` -doc pages for details of how chunks can be defined and examples of how -they can be used to measure properties of a system. +as chunkID. For example, a single chunk could be the atoms in a molecule or +atoms in a spatial bin. See the :doc:`compute chunk/atom ` +and :doc:`Howto chunk ` doc pages for details of how chunks can be +defined and examples of how they can be used to measure properties of a system. This compute calculates and stores the specified attributes of chunks -as global data so they can be accessed by other :doc:`output commands ` and used in conjunction with other -commands that generate per-chunk data, such as :doc:`compute com/chunk ` or :doc:`compute msd/chunk `. +as global data so they can be accessed by other +:doc:`output commands ` and used in conjunction with other +commands that generate per-chunk data, such as +:doc:`compute com/chunk ` or +:doc:`compute msd/chunk `. Note that only atoms in the specified group contribute to the -calculation of the *count* attribute. The :doc:`compute chunk/atom ` command defines its own group; +calculation of the *count* attribute. The +:doc:`compute chunk/atom ` command defines its own group; atoms will have a chunk ID = 0 if they are not in that group, signifying they are not assigned to a chunk, and will thus also not contribute to this calculation. You can specify the "all" group for @@ -59,7 +64,7 @@ The *count* attribute is the number of atoms in the chunk. The *id* attribute stores the original chunk ID for each chunk. It can only be used if the *compress* keyword was set to *yes* for the :doc:`compute chunk/atom ` command referenced by -chunkID. This means that the original chunk IDs (e.g. molecule IDs) +chunkID. This means 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 (molecule ID in this case) of 415. The *id* attribute will @@ -75,7 +80,7 @@ is the center point of the bin in the corresponding dimension. Style Note that if the value of the *units* keyword used in the :doc:`compute chunk/atom command ` is *box* or *lattice*, the *coordN* attributes will be in distance :doc:`units `. If the value of the *units* keyword is *reduced*, the *coordN* attributes -will be in unitless reduced units (0-1). +will be in unitless reduced units (0--1). The simplest way to output the results of the compute property/chunk calculation to a file is to use the :doc:`fix ave/time ` @@ -105,7 +110,7 @@ accessed by any command that uses global values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The vector or array values are "intensive". The values will be +The vector or array values are "intensive." The values will be unitless or in the units discussed above. Restrictions diff --git a/doc/src/compute_property_local.rst b/doc/src/compute_property_local.rst index 357f46b70d..2f74f45bf4 100644 --- a/doc/src/compute_property_local.rst +++ b/doc/src/compute_property_local.rst @@ -6,37 +6,65 @@ compute property/local command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID property/local attribute1 attribute2 ... keyword args ... * ID, group-ID are documented in :doc:`compute ` command * property/local = style name of this compute command -* one or more attributes may be appended +* one or more attributes of the same type (neighbor, pair, bond, angle, + dihedral, or improper) may be appended .. parsed-literal:: - possible attributes = natom1 natom2 ntype1 ntype2 - patom1 patom2 ptype1 ptype2 - batom1 batom2 btype - aatom1 aatom2 aatom3 atype - datom1 datom2 datom3 datom4 dtype - iatom1 iatom2 iatom3 iatom4 itype + possible attributes = natom1, natom2, ntype1, ntype2, + patom1, patom2, ptype1, ptype2, + batom1, batom2, btype, + aatom1, aatom2, aatom3, atype, + datom1, datom2, datom3, datom4, dtype, + iatom1, iatom2, iatom3, iatom4, itype + + * Neighbor attributes .. parsed-literal:: - natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff) - ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff) - patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff) - ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff) - batom1, batom2 = IDs of 2 atoms in each bond - btype = bond type of each bond - aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle - atype = angle type of each angle - datom1, datom2, datom3, datom4 = IDs of 4 atoms in each dihedral - dtype = dihedral type of each dihedral - iatom1, iatom2, iatom3, iatom4 = IDs of 4 atoms in each improper - itype = improper type of each improper + natom1, natom2 = store IDs of 2 atoms in each pair (within neighbor cutoff) + ntype1, ntype2 = store types of 2 atoms in each pair (within neighbor cutoff) + + * Pair attributes + + .. parsed-literal:: + + patom1, patom2 = store IDs of 2 atoms in each pair (within force cutoff) + ptype1, ptype2 = store types of 2 atoms in each pair (within force cutoff) + + * Bond attributes + + .. parsed-literal:: + + batom1, batom2 = store IDs of 2 atoms in each bond + btype = store bond type of each bond + + * Angle attributes + + .. parsed-literal:: + + aatom1, aatom2, aatom3 = store IDs of 3 atoms in each angle + atype = store angle type of each angle + + * Dihedral attributes + + .. parsed-literal:: + + datom1, datom2, datom3, datom4 = store IDs of 4 atoms in each dihedral + dtype = store dihedral type of each dihedral + + * Improper attributes + + .. parsed-literal:: + + iatom1, iatom2, iatom3, iatom4 = store IDs of 4 atoms in each improper + itype = store improper type of each improper * zero or more keyword/arg pairs may be appended * keyword = *cutoff* @@ -66,7 +94,7 @@ If multiple attributes are specified then they must all generate the same amount of information, so that the resulting local array has the same number of rows for each column. This means that only bond attributes can be specified together, or angle attributes, etc. Bond -and angle attributes can not be mixed in the same compute +and angle attributes cannot be mixed in the same compute property/local command. If the inputs are pair attributes, the local data is generated by @@ -113,21 +141,21 @@ same for local vectors or arrays generated by other compute commands. For example, output from the :doc:`compute bond/local ` command can be combined with bond atom indices from this command and output by the :doc:`dump local ` command in a consistent way. -The *natom1* and *natom2*, or *patom1* and *patom2* attributes refer +The *natom1* and *natom2* or *patom1* and *patom2* attributes refer to the atom IDs of the 2 atoms in each pairwise interaction computed by the :doc:`pair_style ` command. The *ntype1* and -*ntype2*, or *ptype1* and *ptype2* attributes refer to the atom types +*ntype2* or *ptype1* and *ptype2* attributes refer to the atom types of the 2 atoms in each pairwise interaction. .. note:: - For pairs, if two atoms I,J are involved in 1-2, 1-3, 1-4 + For pairs, if two atoms :math:`I,J` are involved in 1--2, 1--3, 1--4 interactions within the molecular topology, their pairwise interaction may be turned off, and thus they may not appear in the neighbor list, and will not be part of the local data created by this command. More - specifically, this may be true of I,J pairs with a weighting factor of - 0.0; pairs with a non-zero weighting factor are included. The - weighting factors for 1-2, 1-3, and 1-4 pairwise interactions are set + specifically, this may be true of :math:`I,J` pairs with a weighting factor + of 0.0; pairs with a non-zero weighting factor are included. The + weighting factors for 1--2, 1--3, and 1--4 pairwise interactions are set by the :doc:`special_bonds ` command. The *batom1* and *batom2* attributes refer to the atom IDs of the 2 @@ -136,7 +164,7 @@ the type of the bond, from 1 to Nbtypes = # of bond types. The number of bond types is defined in the data file read by the :doc:`read_data ` command. -The attributes that start with "a", "d", "i", refer to similar values +The attributes that start with "a," "d," and "i" refer to similar values for :doc:`angles `, :doc:`dihedrals `, and :doc:`impropers `. @@ -149,7 +177,8 @@ the array is the number of bonds, angles, etc. If a single input is specified, a local vector is produced. If two or more inputs are specified, a local array is produced where the number of columns = the number of inputs. The vector or array can be accessed by any command -that uses local values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +that uses local values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. The vector or array values will be integers that correspond to the diff --git a/doc/src/compute_ptm_atom.rst b/doc/src/compute_ptm_atom.rst index 3e209d1dc5..3d024802ab 100644 --- a/doc/src/compute_ptm_atom.rst +++ b/doc/src/compute_ptm_atom.rst @@ -6,13 +6,13 @@ compute ptm/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID ptm/atom structures threshold group2-ID * ID, group-ID are documented in :doc:`compute ` command * ptm/atom = style name of this compute command -* structures = structure types to search for +* structures = *default* or *all* or any hyphen-separated combination of *fcc*, *hcp*, *bcc*, *ico*, *sc*, *dcub*, *dhex*, or *graphene* = structure types to search for * threshold = lattice distortion threshold (RMSD) * group2-ID determines which group is used for neighbor selection (optional, default "all") @@ -43,9 +43,10 @@ Currently, there are seven lattice structures PTM recognizes: * dhex (diamond hexagonal) = 7 * graphene = 8 -The value of the PTM structure will be 0 for unknown types and -1 for atoms not in the specified -compute group. The choice of structures to search for can be specified using the "structures" -argument, which is a hyphen-separated list of structure keywords. +The value of the PTM structure will be 0 for unknown types and :math:`-1` for +atoms not in the specified compute group. The choice of structures to search +for can be specified using the "structures" argument, which is a +hyphen-separated list of structure keywords. Two convenient pre-set options are provided: * default: fcc-hcp-bcc-ico @@ -63,21 +64,25 @@ The deviation is calculated as: .. math:: - \text{RMSD}(\mathbf{u}, \mathbf{v}) = \min_{s, \mathbf{Q}} \sqrt{\frac{1}{N} \sum\limits_{i=1}^{N} - {\left|\left| s[\vec{u_i} - \overline{\mathbf{u}}] - \mathbf{Q} \vec{v_i} \right|\right|}^2} + \text{RMSD}(\mathbf{u}, \mathbf{v}) + = \min_{s, \mathbf{Q}} \sqrt{\frac{1}{N} \sum\limits_{i=1}^{N} + {\left\lVert s[\vec{u_i} - \mathbf{\bar{u}}] + - \mathbf{Q} \cdot \vec{v_i} \right\rVert}^2} -Here, u and v contain the coordinates of the local and ideal structures respectively, -s is a scale factor, and Q is a rotation. The best match is identified by the -lowest RMSD value, using the optimal scaling, rotation, and correspondence between the +Here, :math:`\vec u` and :math:`\vec v` contain the coordinates of the local +and ideal structures respectively, :math:`s` is a scale factor, and +:math:`\mathbf Q` is a rotation. The best match is identified by the lowest +RMSD value, using the optimal scaling, rotation, and correspondence between the points. -The 'threshold' keyword sets an upper limit on the maximum permitted deviation before -a local structure is identified as disordered. Typical values are in the range 0.1-0.15, -but larger values may be desirable at higher temperatures. -A value of 0 is equivalent to infinity and can be used if no threshold is desired. +The *threshold* keyword sets an upper limit on the maximum permitted deviation +before a local structure is identified as disordered. Typical values are in +the range 0.1--0.15, but larger values may be desirable at higher temperatures. +A value of 0 is equivalent to infinity and can be used if no threshold is +desired. The neighbor list needed to compute this quantity is constructed each -time the calculation is performed (e.g. each time a snapshot of atoms +time the calculation is performed (e.g., each time a snapshot of atoms is dumped). Thus it can be inefficient to compute/dump this quantity too frequently or to have multiple compute/dump commands, each with a *ptm/atom* style. By default the compute processes **all** neighbors @@ -102,11 +107,12 @@ Results are stored in the per-atom array in the following order: * qy * qz -The type is a number from -1 to 8. The rmsd is a positive real number. +The type is a number from :math:`-1` to 8. The rmsd is a positive real number. The interatomic distance is computed from the scale factor in the RMSD equation. -The (qw,qx,qy,qz) parameters represent the orientation of the local structure -in quaternion form. The reference coordinates for each template (from which the -orientation is determined) can be found in the *ptm_constants.h* file in the PTM source directory. +The :math:`(qw,qx,qy,qz)` parameters represent the orientation of the local +structure in quaternion form. The reference coordinates for each template +(from which the orientation is determined) can be found in the +*ptm_constants.h* file in the PTM source directory. For atoms that are not within the compute group-ID, all values are set to zero. Restrictions diff --git a/doc/src/compute_rdf.rst b/doc/src/compute_rdf.rst index 85366eab2a..2ccc03cf8f 100644 --- a/doc/src/compute_rdf.rst +++ b/doc/src/compute_rdf.rst @@ -6,7 +6,7 @@ compute rdf command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID rdf Nbin itype1 jtype1 itype2 jtype2 ... keyword/value ... @@ -38,7 +38,7 @@ Description """"""""""" Define a computation that calculates the radial distribution function -(RDF), also called g(r), and the coordination number for a group of +(RDF), also called :math:`g(r)`, and the coordination number for a group of particles. Both are calculated in histogram form by binning pairwise distances into *Nbin* bins from 0.0 to the maximum force cutoff defined by the :doc:`pair_style ` command or the cutoff @@ -58,27 +58,27 @@ shell of distances in 3d and a thin ring of distances in 2d. using long-range coulomb interactions (\ *coul/long*, *coul/msm*, *coul/wolf* or similar. One way to get around this would be to set special_bond scaling factors to very tiny numbers that are not exactly - zero (e.g. 1.0e-50). Another workaround is to write a dump file, and - use the :doc:`rerun ` command to compute the RDF for snapshots in - the dump file. The rerun script can use a + zero (e.g., :math:`1.0 \times 10^{-50}`). Another workaround is to write a + dump file, and use the :doc:`rerun ` command to compute the RDF for + snapshots in the dump file. The rerun script can use a :doc:`special_bonds ` command that includes all pairs in the neighbor list. By default the RDF is computed out to the maximum force cutoff defined by the :doc:`pair_style ` command. If the *cutoff* keyword -is used, then the RDF is computed accurately out to the *Rcut* > 0.0 +is used, then the RDF is computed accurately out to the *Rcut* :math:`> 0.0` distance specified. .. note:: Normally, you should only use the *cutoff* keyword if no pair - style is defined, e.g. the :doc:`rerun ` command is being used to - post-process a dump file of snapshots. Or if you really want the RDF + style is defined (e.g., the :doc:`rerun ` command is being used to + post-process a dump file of snapshots) or if you really want the RDF for distances beyond the pair_style force cutoff and cannot easily post-process a dump file to calculate it. This is because using the *cutoff* keyword incurs extra computation and possibly communication, - which may slow down your simulation. If you specify a *Rcut* <= force - cutoff, you will force an additional neighbor list to be built at + which may slow down your simulation. If you specify *Rcut* :math:`\le` + force cutoff, you will force an additional neighbor list to be built at every timestep this command is invoked (or every reneighboring timestep, whichever is less frequent), which is inefficient. LAMMPS will warn you if this is the case. If you specify a *Rcut* > force @@ -92,56 +92,56 @@ distance specified. The *itypeN* and *jtypeN* arguments are optional. These arguments must come in pairs. If no pairs are listed, then a single histogram -is computed for g(r) between all atom types. If one or more pairs are +is computed for :math:`g(r)` between all atom types. If one or more pairs are listed, then a separate histogram is generated for each *itype*,\ *jtype* pair. The *itypeN* and *jtypeN* settings can be specified in one of two ways. An explicit numeric value can be used, as in the fourth example above. Or a wild-card asterisk can be used to specify a range 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). +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). If both *itypeN* and *jtypeN* are single values, as in the fourth example -above, this means that a g(r) is computed where atoms of type *itypeN* +above, this means that a :math:`g(r)` is computed where atoms of type *itypeN* are the central atom, and atoms of type *jtypeN* are the distribution atom. If either *itypeN* and *jtypeN* represent a range of values via the wild-card asterisk, as in the fifth example above, this means that a -g(r) is computed where atoms of any of the range of types represented +:math:`g(r)` is computed where atoms of any of the range of types represented by *itypeN* are the central atom, and atoms of any of the range of types represented by *jtypeN* are the distribution atom. Pairwise distances are generated by looping over a pairwise neighbor list, just as they would be in a :doc:`pair_style ` -computation. The distance between two atoms I and J is included in a -specific histogram if the following criteria are met: +computation. The distance between two atoms :math:`I` and :math:`J` is +included in a specific histogram if the following criteria are met: -* atoms I,J are both in the specified compute group -* the distance between atoms I,J is less than the maximum force cutoff -* the type of the I atom matches itypeN (one or a range of types) -* the type of the J atom matches jtypeN (one or a range of types) +* atoms :math:`I` and :math:`J` are both in the specified compute group +* the distance between atoms :math:`I` and :math:`J` is less than the maximum + force cutoff +* the type of the :math:`I` atom matches *itypeN* (one or a range of types) +* the type of the :math:`J` atom matches *jtypeN* (one or a range of types) It is OK if a particular pairwise distance is included in more than one individual histogram, due to the way the *itypeN* and *jtypeN* arguments are specified. -The g(r) value for a bin is calculated from the histogram count by +The :math:`g(r)` value for a bin is calculated from the histogram count by scaling it by the idealized number of how many counts there would be if atoms of type *jtypeN* were uniformly distributed. Thus it involves the count of *itypeN* atoms, the count of *jtypeN* atoms, the volume of the entire simulation box, and the volume of the bin's thin shell in 3d (or the area of the bin's thin ring in 2d). -A coordination number coord(r) is also calculated, which is the number -of atoms of type *jtypeN* within the current bin or closer, averaged +A coordination number :math:`\mathrm{coord}(r)` is also calculated, which is +the number of atoms of type *jtypeN* within the current bin or closer, averaged over atoms of type *itypeN*\ . This is calculated as the area- or -volume-weighted sum of g(r) values over all bins up to and including +volume-weighted sum of :math:`g(r)` values over all bins up to and including the current bin, multiplied by the global average volume density of -atoms of type jtypeN. +atoms of type *jtypeN*. The simplest way to output the results of the compute rdf calculation to a file is to use the :doc:`fix ave/time ` command, for @@ -155,41 +155,43 @@ example: Output info """"""""""" -This compute calculates a global array with the number of rows = -*Nbins*, and the number of columns = 1 + 2\*Npairs, where Npairs is the -number of I,J pairings specified. The first column has the bin -coordinate (center of the bin), Each successive set of 2 columns has -the g(r) and coord(r) values for a specific set of *itypeN* versus -*jtypeN* interactions, as described above. These values can be used +This compute calculates a global array in which the number of rows is +*Nbins* and the number of columns is :math:`1 + 2N_\text{pairs}`, where +:math:`N_\text{pairs}` is the number of :math:`I,J` pairings specified. +The first column has the bin coordinate (center of the bin), and each +successive set of two columns has the :math:`g(r)` and :math:`\text{coord}(r)` +values for a specific set of *itypeN* versus *jtypeN* interactions, +as described above. These values can be used by any command that uses a global values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The array values calculated by this compute are all "intensive". +The array values calculated by this compute are all "intensive." The first column of array values will be in distance -:doc:`units `. The g(r) columns of array values are normalized -numbers >= 0.0. The coordination number columns of array values are -also numbers >= 0.0. +:doc:`units `. The :math:`g(r)` columns of array values are normalized +numbers :math:`\ge 0.0`. The coordination number columns of array values are +also numbers :math:`\ge 0.0`. Restrictions """""""""""" The RDF is not computed for distances longer than the force cutoff, -since processors (in parallel) don't know about atom coordinates for +since processors (in parallel) do not know about atom coordinates for atoms further away than that distance. If you want an RDF for larger distances, you can use the :doc:`rerun ` command to post-process a dump file and set the cutoff for the potential to be longer in the rerun script. Note that in the rerun context, the force cutoff is arbitrary, since you are not running dynamics and thus are not changing -your model. The definition of g(r) used by LAMMPS is only appropriate +your model. The definition of :math:`g(r)` used by LAMMPS is only appropriate for characterizing atoms that are uniformly distributed throughout the simulation cell. In such cases, the coordination number is still correct and meaningful. As an example, if a large simulation cell -contains only one atom of type *itypeN* and one of *jtypeN*, then g(r) +contains only one atom of type *itypeN* and one of *jtypeN*, then :math:`g(r)` will register an arbitrarily large spike at whatever distance they -happen to be at, and zero everywhere else. Coord(r) will show a step -change from zero to one at the location of the spike in g(r). +happen to be at, and zero everywhere else. +The function :math:`\text{coord}(r)` will show a step +change from zero to one at the location of the spike in :math:`g(r)`. .. note:: @@ -198,7 +200,7 @@ change from zero to one at the location of the spike in g(r). parameters need to be re-computed in every step and include collective communication operations. This will reduce performance and limit parallel efficiency and scaling. For systems, where only the type - of atoms changes (e.g. when using :doc:`fix atom/swap `), + of atoms changes (e.g., when using :doc:`fix atom/swap `), you need to explicitly request the dynamic normalization updates via :doc:`compute_modify dynamic yes ` diff --git a/doc/src/compute_reduce.rst b/doc/src/compute_reduce.rst index c2d85753db..b85b2b7dbb 100644 --- a/doc/src/compute_reduce.rst +++ b/doc/src/compute_reduce.rst @@ -10,7 +10,7 @@ compute reduce/region command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID style arg mode input1 input2 ... keyword args ... @@ -25,11 +25,11 @@ Syntax * mode = *sum* or *min* or *max* or *ave* or *sumsq* or *avesq* or *sumabs* or *aveabs* * one or more inputs can be listed -* input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name +* input = *x* or *y* or *z* or *vx* or *vy* or *vz* or *fx* or *fy* or *fz* or c_ID or c_ID[N] or f_ID or f_ID[N] or v_name .. parsed-literal:: - x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component) + *x*,\ *y*,\ *z*,\ *vx*,\ *vy*,\ *vz*,\ *fx*,\ *fy*,\ *fz* = atom attribute (position, velocity, force component) c_ID = per-atom or local vector calculated by a compute with ID c_ID[I] = Ith column of per-atom or local array calculated by a compute with ID, I can include wildcard (see below) f_ID = per-atom or local vector calculated by a fix with ID @@ -76,10 +76,10 @@ then divides by the number of values in the vector. The *sumsq* option sums the square of the values in the vector into a global total. The *avesq* setting does the same as *sumsq*, then divides the sum of squares by the number of values. The last two options can be -useful for calculating the variance of some quantity, e.g. variance = -sumsq - ave\^2. The *sumabs* option sums the absolute values in the -vector into a global total. The *aveabs* setting does the same as -*sumabs*, then divides the sum of absolute values by the number of +useful for calculating the variance of some quantity (e.g., variance = +sumsq :math:`-` ave\ :math:`^2`). The *sumabs* option sums the absolute +values in the vector into a global total. The *aveabs* setting does the same +as *sumabs*, then divides the sum of absolute values by the number of values. Each listed input is operated on independently. For per-atom inputs, @@ -97,20 +97,21 @@ component) or can be the result of a :doc:`compute ` or :doc:`fix ` or the evaluation of an atom-style :doc:`variable `. -Note that for values from a compute or fix, the bracketed index I can +Note that for values from a compute or fix, the bracketed index :math:`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 compute reduce commands are -equivalent, since the :doc:`compute stress/atom ` -command creates a per-atom array with 6 columns: +had been listed one by one. For example, the following two compute reduce +commands are equivalent, since the +:doc:`compute stress/atom ` command creates a per-atom +array with six columns: .. code-block:: LAMMPS @@ -121,12 +122,13 @@ command creates a per-atom array with 6 columns: ---------- -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 ` command and then specifying +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 ` 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. Computes can generate per-atom or local quantities. See the individual :doc:`compute ` page for details. If no bracketed integer @@ -134,10 +136,10 @@ is appended, the vector calculated by the compute is used. If a bracketed integer is appended, the Ith column of the array calculated by the compute is used. Users can also write code for their own compute styles and :doc:`add them to LAMMPS `. See the -discussion above for how I can be specified with a wildcard asterisk +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 +If a value begins with "f\_," a fix ID must follow which has been previously defined in the input script. Fixes can generate per-atom or local quantities. See the individual :doc:`fix ` page for details. Note that some fixes only produce their values on certain @@ -145,27 +147,27 @@ timesteps, which must be compatible with when compute reduce references the values, else an error results. If no bracketed integer is appended, the vector calculated by the fix is used. If a bracketed integer is appended, the Ith column of the array calculated by the fix -is used. Users can also write code for their own fix style and :doc:`add them to LAMMPS `. See the discussion above for how I can -be specified with a wildcard asterisk to effectively specify multiple -values. +is used. Users can also write code for their own fix style and +:doc:`add them to LAMMPS `. 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 +If a value begins with "v\_," a variable name must follow which has been previously defined in the input script. It must be an :doc:`atom-style variable `. Atom-style variables can reference thermodynamic keywords and various per-atom attributes, or invoke other computes, fixes, or variables when they are evaluated, so -this is a very general means of generating per-atom quantities to -reduce. +this is a very general means of generating per-atom quantities to reduce. ---------- If the *replace* keyword is used, two indices *vec1* and *vec2* are -specified, where each index ranges from 1 to the # of input values. +specified, where each index ranges from 1 to the number of input values. The replace keyword can only be used if the *mode* is *min* or *max*\ . It works as follows. A min/max is computed as usual on the *vec2* -input vector. The index N of that value within *vec2* is also stored. +input vector. The index :math:`N` of that value within *vec2* is also stored. Then, instead of performing a min/max on the *vec1* input vector, the -stored index is used to select the Nth element of the *vec1* vector. +stored index is used to select the :math:`N`\ th element of the *vec1* vector. Thus, for example, if you wish to use this compute to find the bond with maximum stretch, you can do it as follows: @@ -178,8 +180,10 @@ with maximum stretch, you can do it as follows: thermo_style custom step temp c_3[1] c_3[2] c_3[3] The first two input values in the compute reduce command are vectors -with the IDs of the 2 atoms in each bond, using the :doc:`compute property/local ` command. The last input -value is bond distance, using the :doc:`compute bond/local ` command. Instead of taking the +with the IDs of the 2 atoms in each bond, using the +:doc:`compute property/local ` command. The last input +value is bond distance, using the +:doc:`compute bond/local ` command. Instead of taking the max of the two atom ID vectors, which does not yield useful information in this context, the *replace* keywords will extract the atom IDs for the two atoms in the bond of maximum stretch. These atom @@ -192,10 +196,13 @@ value. If multiple inputs are specified, this compute produces a global vector of values, the length of which is equal to the number of inputs specified. -As discussed below, for the *sum*, *sumabs* and *sumsq* modes, the value(s) -produced by this compute are all "extensive", meaning their value +As discussed below, for the *sum*, *sumabs*, and *sumsq* modes, the value(s) +produced by this compute are all "extensive," meaning their value scales linearly with the number of atoms involved. If normalized -values are desired, this compute can be accessed by the :doc:`thermo_style custom ` command with :doc:`thermo_modify norm yes ` set as an option. Or it can be accessed by a +values are desired, this compute can be accessed by the +:doc:`thermo_style custom ` command with +:doc:`thermo_modify norm yes ` set as an option. +Or it can be accessed by a :doc:`variable ` that divides by the appropriate atom count. ---------- @@ -203,17 +210,17 @@ values are desired, this compute can be accessed by the :doc:`thermo_style custo Output info """"""""""" -This compute calculates a global scalar if a single input value is -specified or a global vector of length N where N is the number of -inputs, and which can be accessed by indices 1 to N. These values can +This compute calculates a global scalar if a single input value is specified +or a global vector of length :math:`N`, where :math:`N` is the number of +inputs, and which can be accessed by indices 1 to :math:`N`. These values can be used by any command that uses global scalar or vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. All the scalar or vector values calculated by this compute are -"intensive", except when the *sum*, *sumabs* or *sumsq* modes are used on +"intensive," except when the *sum*, *sumabs*, or *sumsq* modes are used on per-atom or local vectors, in which case the calculated values are -"extensive". +"extensive." The scalar or vector values will be in whatever :doc:`units ` the quantities being reduced are in. diff --git a/doc/src/compute_reduce_chunk.rst b/doc/src/compute_reduce_chunk.rst index 256ff15920..c988af276f 100644 --- a/doc/src/compute_reduce_chunk.rst +++ b/doc/src/compute_reduce_chunk.rst @@ -61,7 +61,7 @@ per-atom values for each chunk. Note that only atoms in the specified group contribute to the reduction operation. If the *chunkID* compute returns a 0 for the -chunk ID of an atom (i.e. the atom is not in a chunk defined by the +chunk ID of an atom (i.e., the atom is not in a chunk defined by the :doc:`compute chunk/atom ` command), that atom will also not contribute to the reduction operation. An input that is a compute or fix may define its own group which affects the quantities @@ -74,17 +74,18 @@ of an atom-style :doc:`variable `. 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 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 columns of the array -had been listed one by one. E.g. these 2 compute reduce/chunk -commands are equivalent, since the :doc:`compute property/chunk ` command creates a per-atom +had been listed one by one. For example, the following two compute reduce/chunk +commands are equivalent, since the +:doc:`compute property/chunk ` command creates a per-atom array with 3 columns: .. code-block:: LAMMPS @@ -101,13 +102,13 @@ The commands below can be added to the examples/in.micelle script. Imagine a collection of polymer chains or small molecules with hydrophobic end groups. All the hydrophobic (HP) atoms are assigned -to a group called "phobic". +to a group called "phobic." These commands will assign a unique cluster ID to all HP atoms within a specified distance of each other. A cluster will contain all HP -atoms in a single molecule, but also the HP atoms in nearby molecules, -e.g. molecules that have clumped to form a micelle due to the -attraction induced by the hydrophobicity. The output of the +atoms in a single molecule, but also the HP atoms in nearby molecules +(e.g., molecules that have clumped to form a micelle due to the +attraction induced by the hydrophobicity). The output of the chunk/reduce command will be a cluster ID per chunk (molecule). Molecules with the same cluster ID are in the same micelle. @@ -136,7 +137,7 @@ atoms of that atom's molecule belong to. The result from compute chunk/spread/atom can be used to define a new set of chunks, where all the atoms in all the molecules in the same -micelle are assigned to the same chunk, i.e. one chunk per micelle. +micelle are assigned to the same chunk (i.e., one chunk per micelle). .. code-block:: LAMMPS @@ -144,9 +145,8 @@ micelle are assigned to the same chunk, i.e. one chunk per micelle. Further analysis on a per-micelle basis can now be performed using any of the per-chunk computes listed on the :doc:`Howto chunk ` -doc page. E.g. count the number of atoms in each micelle, calculate -its center or mass, shape (moments of inertia), radius of gyration, -etc. +doc page (e.g., count the number of atoms in each micelle, calculate +its center or mass, shape/moments of inertia, and radius of gyration). .. code-block:: LAMMPS @@ -155,7 +155,7 @@ etc. Each snapshot in the tmp.micelle file will have one line per micelle with its count of atoms, plus a first line for a chunk with all the -solvent atoms. By the time 50000 steps have elapsed there are a +solvent atoms. By the time 50000 steps have elapsed, there are a handful of large micelles. ---------- diff --git a/doc/src/compute_rigid_local.rst b/doc/src/compute_rigid_local.rst index 6817f0ac1e..456fc57c38 100644 --- a/doc/src/compute_rigid_local.rst +++ b/doc/src/compute_rigid_local.rst @@ -108,7 +108,8 @@ The *mass* attribute is the total mass of the rigid body. There are two options for outputting the coordinates of the center of mass (COM) of the body. The *x*, *y*, *z* attributes write the COM -"unscaled", in the appropriate distance :doc:`units ` (Angstroms, +"unscaled", in the appropriate distance :doc:`units ` +(:math:`\mathrm{\mathring A}`, sigma, etc). Use *xu*, *yu*, *zu* if you want the COM "unwrapped" by the image flags for each body. Unwrapped means that if the body COM has passed through a periodic boundary one or more times, the value diff --git a/doc/src/compute_saed.rst b/doc/src/compute_saed.rst index 6704d8f0d6..1a746ab7b9 100644 --- a/doc/src/compute_saed.rst +++ b/doc/src/compute_saed.rst @@ -86,19 +86,20 @@ will defined using the *c* values for the spacing along each reciprocal lattice axis. Note that manual mapping of the reciprocal space mesh is good for comparing diffraction results from multiple simulations; however it can reduce the likelihood that Bragg reflections will be satisfied -unless small spacing parameters <0.05 Angstrom\^(-1) are implemented. -Meshes with manual spacing do not require a periodic boundary. +unless small spacing parameters (:math:`<0.05~\mathrm{\mathring A}^-1`) +are implemented. Meshes with manual spacing do not require a periodic +boundary. The limits of the reciprocal lattice mesh are determined by the use of the *Kmax*, *Zone*, and *dR_Ewald* parameters. The rectilinear mesh created about the origin of reciprocal space is terminated at the boundary of a sphere of radius *Kmax* centered at the origin. If -*Zone* parameters z1=z2=z3=0 are used, diffraction intensities are +*Zone* parameters *z1* = *z2* = *z3* = 0 are used, diffraction intensities are computed throughout the entire spherical volume - note this can greatly increase the cost of computation. Otherwise, *Zone* -parameters will denote the z1=h, z2=k, and z3=l (in a global since) -zone axis of an intersecting Ewald sphere. Diffraction intensities -will only be computed at the intersection of the reciprocal lattice +parameters will denote the :math:`z1=h`, :math:`z2=k`, and :math:`z3=\ell` +(in a global sense) zone axis of an intersecting Ewald sphere. Diffraction +intensities will only be computed at the intersection of the reciprocal lattice mesh and a *dR_Ewald* thick surface of the Ewald sphere. See the example 3D intensity data and the intersection of a [010] zone axis in the below image. diff --git a/doc/src/compute_stress_atom.rst b/doc/src/compute_stress_atom.rst index 2c8be0c05a..3b21fbf102 100644 --- a/doc/src/compute_stress_atom.rst +++ b/doc/src/compute_stress_atom.rst @@ -10,7 +10,7 @@ compute centroid/stress/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID style temp-ID keyword ... @@ -222,6 +222,26 @@ result. I.e. the last 2 columns of thermo output will be the same: ` 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/compute_stress_mop.rst b/doc/src/compute_stress_mop.rst index d439e18d34..4ad2261bb0 100644 --- a/doc/src/compute_stress_mop.rst +++ b/doc/src/compute_stress_mop.rst @@ -10,7 +10,7 @@ compute stress/mop/profile command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID style dir args keywords ... @@ -28,6 +28,9 @@ Syntax origin = *lower* or *center* or *upper* or coordinate value (distance units) is the position of the first plane delta = value (distance units) is the distance between planes +Examples +"""""""" + .. code-block:: LAMMPS compute 1 all stress/mop x lower total @@ -49,7 +52,7 @@ components are computed in directions *dir*,\ *x*\ ; *dir*,\ *y*\ ; and *dir*,\ *z*\ ; where *dir* is the direction normal to the plane, while in compute *stress/mop/profile* the profile of the stress is computed. -Contrary to methods based on histograms of atomic stress (i.e. using +Contrary to methods based on histograms of atomic stress (i.e., using :doc:`compute stress/atom `), the method of planes is compatible with mechanical balance in heterogeneous systems and at interfaces :ref:`(Todd) `. @@ -57,9 +60,9 @@ interfaces :ref:`(Todd) `. The stress tensor is the sum of a kinetic term and a configurational term, which are given respectively by Eq. (21) and Eq. (16) in :ref:`(Todd) `. For the kinetic part, the algorithm considers that -atoms have crossed the plane if their positions at times t-dt and t are -one on either side of the plane, and uses the velocity at time t-dt/2 -given by the velocity-Verlet algorithm. +atoms have crossed the plane if their positions at times :math:`t-\Delta t` +and :math:`t` are one on either side of the plane, and uses the velocity at +time :math:`t-\Delta t/2` given by the velocity Verlet algorithm. Between one and three keywords can be used to indicate which contributions to the stress must be computed: kinetic stress (kin), @@ -74,11 +77,9 @@ command, since those are contributions to the global system pressure. NOTE 3: The local stress profile generated by compute *stress/mop/profile* is similar to that obtained by compute :doc:`stress/cartesian `. -A key difference -is that compute *stress/mop/profile* considers particles -crossing a set of planes, -while compute *stress/cartesian* computes averages for a set of -small volumes. More information +A key difference is that compute *stress/mop/profile* considers particles +crossing a set of planes, while compute *stress/cartesian* computes averages +for a set of small volumes. More information on the similarities and differences can be found in :ref:`(Ikeshoji)`. diff --git a/doc/src/compute_stress_profile.rst b/doc/src/compute_stress_profile.rst index 9cd89fdb07..9761c68b1e 100644 --- a/doc/src/compute_stress_profile.rst +++ b/doc/src/compute_stress_profile.rst @@ -15,7 +15,7 @@ compute stress/spherical command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID style args @@ -26,8 +26,9 @@ Syntax .. parsed-literal:: *stress/cartesian* args = dim bin_width - dim = x, y, or z. One or two dim/bin_width pairs may be appended + dim = *x* or *y* or *z* bin_width = width of the bin + one or two dim/bin_width pairs may be appended *stress/cylinder* args = zlo zh Rmax bin_width keyword zlo = minimum z-boundary for cylinder zhi = maximum z-boundary for cylinder @@ -63,7 +64,7 @@ gives the total stress tensor :math:`P = P^k+P^v`. These computes can for example be used to calculate the diagonal components of the local stress tensor of interfaces with flat, cylindrical, or spherical symmetry. These computes obeys momentum balance through fluid -interfaces. They use the Irving-Kirkwood contour, which is the straight +interfaces. They use the Irving--Kirkwood contour, which is the straight line between particle pairs. The *stress/cartesian* computes the stress profile along one or two @@ -83,27 +84,28 @@ center of the local volume in the first and second dimensions, number density, :math:`P^k_{xx}`, :math:`P^k_{yy}`, :math:`P^k_{zz}`, :math:`P^v_{xx}`, :math:`P^v_{yy}`, and :math:`P^v_{zz}`. There are 8 columns when one dimension is specified and 9 columns when two -dimensions are specified. The number of bins/rows are -(L1/bin_width1)*(L2/bin_width2), L1 and L2 are the sizes of the -simulation box in the specified dimensions, and bin_width1 and -bin_width2 are the specified bin widths. When only one dimension is -specified the number of bins/rows are L1/bin_width. +dimensions are specified. The number of bins (rows) is +:math:`(L_1/b_1)(L_2/b_2)`, where :math:`L_1` and :math:`L_2` are the lengths +of the simulation box in the specified dimensions and :math:`b_1` and +:math:`b_2` are the specified bin widths. When only one dimension is +specified, the number of bins (rows) is :math:`L_1/b_1`. The default output columns for *stress/cylinder* are the radius to the center of the cylindrical shell, number density, :math:`P^k_{rr}`, :math:`P^k_{\phi\phi}`, :math:`P^k_{zz}`, :math:`P^v_{rr}`, :math:`P^v_{\phi\phi}`, and :math:`P^v_{zz}`. When the keyword *ke* is -set to no, the kinetic contributions are not calculated, and -consequently there are only 5 columns the radius to the center of the -cylindrical shell, number density, :math:`P^v_{rr}`, -:math:`P^v_{\phi\phi}`, :math:`P^v_{zz}`. The number of bins/rows are -Rmax/bin_width. +set to *no*, the kinetic contributions are not calculated, and +consequently there are only 5 columns: the position of the center of the +cylindrical shell, the number density, :math:`P^v_{rr}`, +:math:`P^v_{\phi\phi}`, and :math:`P^v_{zz}`. The number of bins (rows) is +:math:`R_\text{max}/b`, where :math:`b` is the specified bin width. -The output columns for *stress/spherical* are the radius to the center -of the spherical shell, number density, :math:`P^k_{rr}`, +The output columns for *stress/spherical* are the position of the center +of the spherical shell, the number density, :math:`P^k_{rr}`, :math:`P^k_{\theta\theta}`, :math:`P^k_{\phi\phi}`, :math:`P^v_{rr}`, :math:`P^v_{\theta\theta}`, and :math:`P^v_{\phi\phi}`. There are 8 -columns and the number of bins/rows are Rmax/bin_width. +columns and the number of bins (rows) is :math:`R_\text{max}/b`, where +:math:`b` is the specified bin width. This array can be output with :doc:`fix ave/time `, @@ -112,12 +114,13 @@ This array can be output with :doc:`fix ave/time `, compute p all stress/cartesian x 0.1 fix 2 all ave/time 100 1 100 c_p[*] file dump_p.out mode vector -The values calculated by this compute are "intensive". The stress +The values calculated by this compute are "intensive." The stress values will be in pressure :doc:`units `. The number density values are in inverse volume :doc:`units `. NOTE 1: The local stress does not include any Lennard-Jones tail -corrections to the stress added by the :doc:`pair_modify tail yes ` +corrections to the stress added by the +:doc:`pair_modify tail yes ` command, since those are contributions to the global system pressure. NOTE 2: The local stress profiles generated by these computes are @@ -134,11 +137,11 @@ Restrictions """""""""""" These computes calculate the stress tensor contributions for pair -styles only (i.e. no bond, angle, dihedral, etc. contributions, and in +styles only (i.e., no bond, angle, dihedral, etc. contributions, and in the presence of bonded interactions, the result will be incorrect due to exclusions for special bonds) and requires pairwise force calculations -not available for most many-body pair styles. K-space calculations are -also excluded. +not available for most many-body pair styles. +Note that :math:`k`-space calculations are also excluded. These computes are part of the EXTRA-COMPUTE package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build diff --git a/doc/src/compute_tally.rst b/doc/src/compute_tally.rst index 47f8c5da48..fd979d19a0 100644 --- a/doc/src/compute_tally.rst +++ b/doc/src/compute_tally.rst @@ -26,7 +26,7 @@ compute stress/tally command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID style group2-ID @@ -57,8 +57,8 @@ accumulated directly during the non-bonded force computation. The computes *force/tally*, *pe/tally*, *stress/tally*, and *heat/flux/tally* are primarily provided as example how to program additional, more sophisticated computes using the tally callback -mechanism. Compute *pe/mol/tally* is one such style, that can -- through using this mechanism - separately tally intermolecular +mechanism. Compute *pe/mol/tally* is one such style, that can---through using +this mechanism---separately tally intermolecular and intramolecular energies. Something that would otherwise be impossible without integrating this as a core functionality into the base classes of LAMMPS. @@ -92,7 +92,7 @@ Although, the *heat/flux/virial/tally* compute does not include the convective term, it can be used to obtain the total heat flux over control surfaces, when there are no particles crossing over, -such as is often in solid-solid and solid-liquid interfaces. +such as is often in solid--solid and solid--liquid interfaces. This would be identical to the method of planes method. Note that the *heat/flux/virial/tally* compute is distinctly different from the *heat/flux* and *heat/flux/tally* computes, @@ -152,7 +152,7 @@ Output info atom scalar (the contributions of the single atom to the global scalar). -- Compute *pe/mol/tally* calculates a global 4-element vector containing +- Compute *pe/mol/tally* calculates a global four-element vector containing (in this order): *evdwl* and *ecoul* for intramolecular pairs and *evdwl* and *ecoul* for intermolecular pairs. Since molecules are identified by their molecule IDs, the partitioning does not have to be @@ -165,24 +165,24 @@ Output info - Compute *stress/tally* calculates a global scalar (average of the diagonal elements of the stress tensor) and a per atom - vector (the 6 elements of stress tensor contributions from the + vector (the six elements of stress tensor contributions from the individual atom). - As in :doc:`compute heat/flux `, compute *heat/flux/tally* calculates a global vector of length 6, - where the first 3 components are the :math:`x`, :math:`y`, :math:`z` + where the first three components are the :math:`x`, :math:`y`, :math:`z` components of the full heat flow vector, - and the next 3 components are the corresponding components - of just the convective portion of the flow, i.e. the - first term in the equation for :math:`\mathbf{Q}`. + and the next three components are the corresponding components + of just the convective portion of the flow (i.e., the + first term in the equation for :math:`\mathbf{Q}`). - Compute *heat/flux/virial/tally* calculates a global scalar (heat flow) - and a per atom 3-element vector + and a per atom three-element vector (contribution to the force acting over atoms in the first group from individual atoms in both groups). Both the scalar and vector values calculated by this compute are -"extensive". +"extensive." Restrictions """""""""""" diff --git a/doc/src/compute_tdpd_cc_atom.rst b/doc/src/compute_tdpd_cc_atom.rst index d12cca7591..e0a68e6a0a 100644 --- a/doc/src/compute_tdpd_cc_atom.rst +++ b/doc/src/compute_tdpd_cc_atom.rst @@ -6,7 +6,7 @@ compute tdpd/cc/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID tdpd/cc/atom index diff --git a/doc/src/compute_temp.rst b/doc/src/compute_temp.rst index 3163de2272..2e9d4ab362 100644 --- a/doc/src/compute_temp.rst +++ b/doc/src/compute_temp.rst @@ -9,7 +9,7 @@ Accelerator Variants: *temp/kk* Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp @@ -29,19 +29,27 @@ Description Define a computation that calculates the temperature of a group of atoms. A compute of this style can be used by any command that -computes a temperature, e.g. :doc:`thermo_modify `, :doc:`fix temp/rescale `, :doc:`fix npt `, etc. +computes a temperature (e.g., :doc:`thermo_modify `, +:doc:`fix temp/rescale `, :doc:`fix npt `) -The temperature is calculated by the formula KE = dim/2 N k T, where -KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2), -dim = 2 or 3 = dimensionality of the simulation, N = number of atoms -in the group, k = Boltzmann constant, and T = temperature. +The temperature is calculated by the formula -A kinetic energy tensor, stored as a 6-element vector, is also +.. math:: + + \text{KE} = \frac{\text{dim}}{2} N k_B T, + +where KE = total kinetic energy of the group of atoms (sum of +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation, +:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann +constant, and :math:`T` is the absolute temperature. + +A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor. The formula for the components of the tensor is the same as -the above formula, except that v\^2 is replaced by vx\*vy for the xy -component, etc. The 6 components of the vector are ordered xx, yy, -zz, xy, xz, yz. +the above formula, except that :math:`v^2` is replaced by +:math:`v_x v_y` for the :math:`xy` component, and so on. +The six components of the vector are ordered :math:`xx`, :math:`yy`, +:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -77,12 +85,13 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length six (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The +The scalar value calculated by this compute is "intensive." The vector values are "extensive". The scalar value will be in temperature :doc:`units `. The diff --git a/doc/src/compute_temp_asphere.rst b/doc/src/compute_temp_asphere.rst index 815a42f76c..cef8d573c1 100644 --- a/doc/src/compute_temp_asphere.rst +++ b/doc/src/compute_temp_asphere.rst @@ -6,7 +6,7 @@ compute temp/asphere command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/asphere keyword value ... @@ -42,38 +42,38 @@ usual :doc:`compute temp ` command, which assumes point particles with only translational kinetic energy. Only finite-size particles (aspherical or spherical) can be included -in the group. For 3d finite-size particles, each has 6 degrees of -freedom (3 translational, 3 rotational). For 2d finite-size -particles, each has 3 degrees of freedom (2 translational, 1 +in the group. For 3d finite-size particles, each has six degrees of +freedom (three translational, three rotational). For 2d finite-size +particles, each has three degrees of freedom (two translational, one rotational). .. note:: - This choice for degrees of freedom (dof) assumes that all + This choice for degrees of freedom (DOF) assumes that all finite-size aspherical or spherical particles in your model will - freely rotate, sampling all their rotational dof. It is possible to + freely rotate, sampling all their rotational DOF. It is possible to use a combination of interaction potentials and fixes that induce no torque or otherwise constrain some of all of your particles so that - this is not the case. Then there are less dof and you should use the - :doc:`compute_modify extra ` command to adjust the dof + this is not the case. Then there are fewer DOF and you should use the + :doc:`compute_modify extra ` command to adjust the DOF accordingly. For example, an aspherical particle with all three of its shape parameters the same is a sphere. If it does not rotate, then it -should have 3 dof instead of 6 in 3d (or 2 instead of 3 in 2d). A -uniaxial aspherical particle has two of its three shape parameters the +should have 3 DOF instead of 6 in 3d (or two instead of three in 2d). +A uniaxial aspherical particle has two of its three shape parameters the same. If it does not rotate around the axis perpendicular to its -circular cross section, then it should have 5 dof instead of 6 in 3d. +circular cross section, then it should have 5 DOF instead of 6 in 3d. The latter is the case for uniaxial ellipsoids in a :doc:`GayBerne model ` since there is no induced torque around the -optical axis. It will also be the case for bi-axial ellipsoids when +optical axis. It will also be the case for biaxial ellipsoids when exactly two of the semiaxes have the same length and the corresponding relative well depths are equal. The translational kinetic energy is computed the same as is described by the :doc:`compute temp ` command. The rotational -kinetic energy is computed as 1/2 I w\^2, where I is the inertia tensor -for the aspherical particle and w is its angular velocity, which is -computed from its angular momentum. +kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is +the inertia tensor for the aspherical particle and :math:`\omega` is its +angular velocity, which is computed from its angular momentum. .. note:: @@ -81,12 +81,13 @@ computed from its angular momentum. ellipsoids, not ellipses, meaning their moments of inertia will be the same as in 3d. -A kinetic energy tensor, stored as a 6-element vector, is also +A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute. The formula for the components of the -tensor is the same as the above formula, except that v\^2 and w\^2 are -replaced by vx\*vy and wx\*wy for the xy component, and the appropriate -elements of the inertia tensor are used. The 6 components of the -vector are ordered xx, yy, zz, xy, xz, yz. +tensor is the same as the above formula, except that :math:`v^2` and +:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y` +for the :math:`xy` component, and the appropriate elements of the moment of +inertia tensor are used. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -111,14 +112,14 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature compute that removes a "bias" velocity from each atom. This allows compute temp/sphere to compute its thermal temperature after the translational kinetic energy components have been altered in a -prescribed way, e.g. to remove a flow velocity profile. Thermostats +prescribed way (e.g., to remove a flow velocity profile). Thermostats that use this compute will work with this bias term. See the doc pages for individual computes that calculate a temperature and the doc pages for fixes that perform thermostatting for more details. For the *dof* keyword, a setting of *all* calculates a temperature -that includes both translational and rotational degrees of freedom. A -setting of *rotate* calculates a temperature that includes only +that includes both translational and rotational degrees of freedom. +A setting of *rotate* calculates a temperature that includes only rotational degrees of freedom. ---------- @@ -127,13 +128,14 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output -options. +vector values from a compute as input. +See the :doc:`Howto output ` page for an overview of LAMMPS +output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." The scalar value will be in temperature :doc:`units `. The vector values will be in energy :doc:`units `. diff --git a/doc/src/compute_temp_body.rst b/doc/src/compute_temp_body.rst index 72d74d0c4a..42497e34cb 100644 --- a/doc/src/compute_temp_body.rst +++ b/doc/src/compute_temp_body.rst @@ -6,7 +6,7 @@ compute temp/body command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/body keyword value ... @@ -48,32 +48,36 @@ rotational). .. note:: - This choice for degrees of freedom (dof) assumes that all body + This choice for degrees of freedom (DOF) assumes that all body particles in your model will freely rotate, sampling all their - rotational dof. It is possible to use a combination of interaction + rotational DOF. It is possible to use a combination of interaction potentials and fixes that induce no torque or otherwise constrain some of all of your particles so that this is not the case. Then there are - less dof and you should use the :doc:`compute_modify extra ` command to adjust the dof accordingly. + less DOF and you should use the + :doc:`compute_modify extra ` command to adjust the DOF + accordingly. The translational kinetic energy is computed the same as is described by the :doc:`compute temp ` command. The rotational -kinetic energy is computed as 1/2 I w\^2, where I is the inertia tensor -for the aspherical particle and w is its angular velocity, which is -computed from its angular momentum. +kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` +is the moment of inertia tensor for the aspherical particle and :math:`\omega` +is its angular velocity, which is computed from its angular momentum. -A kinetic energy tensor, stored as a 6-element vector, is also -calculated by this compute. The formula for the components of the -tensor is the same as the above formula, except that v\^2 and w\^2 are -replaced by vx\*vy and wx\*wy for the xy component, and the appropriate -elements of the inertia tensor are used. The 6 components of the -vector are ordered xx, yy, zz, xy, xz, yz. +A kinetic energy tensor, stored as a 6-element vector, is also calculated by +this compute. The formula for the components of the tensor is the same as the +above formula, except that :math:`v^2` and :math:`\omega^2` are +replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y` for the +math:`xy` component, and the appropriate elements of the inertia tensor are +used. The six components of the vector are ordered :math:`xx`, :math:`yy`, +:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the :doc:`compute_modify ` command if this is not the case. This compute subtracts out translational degrees-of-freedom due to -fixes that constrain molecular motion, such as :doc:`fix shake ` and :doc:`fix rigid `. This means the +fixes that constrain molecular motion, such as :doc:`fix shake ` +and :doc:`fix rigid `. This means the temperature of groups of atoms that include these constraints will be computed correctly. If needed, the subtracted degrees-of-freedom can be altered using the *extra* option of the @@ -91,7 +95,7 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature compute that removes a "bias" velocity from each atom. This allows compute temp/sphere to compute its thermal temperature after the translational kinetic energy components have been altered in a -prescribed way, e.g. to remove a flow velocity profile. Thermostats +prescribed way (e.g., to remove a flow velocity profile). Thermostats that use this compute will work with this bias term. See the doc pages for individual computes that calculate a temperature and the doc pages for fixes that perform thermostatting for more details. @@ -107,22 +111,24 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output -options. +vector values from a compute as input. +See the :doc:`Howto output ` page for an overview of LAMMPS +output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value will be in temperature :doc:`units `. +The vector values will be in energy :doc:`units `. Restrictions """""""""""" This compute is part of the BODY package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. +See the :doc:`Build package ` page for more info. This compute requires that atoms store angular momentum and a quaternion as defined by the :doc:`atom_style body ` diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst index 1bd5ecbb40..f3d1a83351 100644 --- a/doc/src/compute_temp_chunk.rst +++ b/doc/src/compute_temp_chunk.rst @@ -6,14 +6,14 @@ compute temp/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ... * ID, group-ID are documented in :doc:`compute ` command * temp/chunk = style name of this compute command * chunkID = ID of :doc:`compute chunk/atom ` command -* zero or more values can be listed as value1,value2,etc +* zero or more values can be listed as value1,value2,etc. * value = *temp* or *kecom* or *internal* .. parsed-literal:: @@ -55,31 +55,43 @@ center-of-mass velocity of each chunk. By specifying optional values, it can also calculate the per-chunk temperature or energies of the multiple chunks of atoms. -In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom ` command, which assigns each atom +In LAMMPS, chunks are collections of atoms defined by a +:doc:`compute chunk/atom ` command, which assigns each atom to a single chunk (or no chunk). The ID for this command is specified as chunkID. For example, a single chunk could be the atoms in a -molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom ` and :doc:`Howto chunk ` +molecule or atoms in a spatial bin. See the +:doc:`compute chunk/atom ` and +:doc:`Howto chunk ` doc pages for details of how chunks can be defined and examples of how they can be used to measure properties of a system. -The temperature is calculated by the formula KE = DOF/2 k T, where KE = -total kinetic energy of all atoms assigned to chunks (sum of 1/2 m -v\^2), DOF = the total number of degrees of freedom for those atoms, k -= Boltzmann constant, and T = temperature. +The temperature is calculated by the formula -The DOF is calculated as N\*adof + Nchunk\*cdof, where N = number of -atoms contributing to the KE, 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 ` -command, and cdof = 0.0. This gives the usual formula for -temperature. +.. math:: -A kinetic energy tensor, stored as a 6-element vector, is also + \text{KE} = \frac{\text{DOF}}{2} k_B T, + +where KE is the total kinetic energy of all atoms assigned to chunks +(sum of :math:`\frac12 m v^2`), DOF is the the total number of degrees of +freedom for those atoms, :math:`k_B` is Boltzmann constant, and :math:`T` is the +absolute temperature. + +The DOF is calculated as :math:`N\times`\ *adof* ++ :math:`N_\text{chunk}\times`\ *cdof*, +where :math:`N` is the number of atoms contributing to the kinetic energy, +*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 ` command, and *cdof* = 0.0. +This gives the usual formula for temperature. + +A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor. The formula for the components of the tensor is the same as -the above formula, except that v\^2 is replaced by vx\*vy for the xy -component, etc. The 6 components of the vector are ordered xx, yy, -zz, xy, xz, yz. +the above formula, except that :math:`v^2` is replaced by +:math:`v_x v_y` for the :math:`xy` component, and so on. +The six components of the vector are ordered :math:`xx`, :math:`yy`, +:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. Note that the number of atoms contributing to the temperature is calculated each time the temperature is evaluated since it is assumed @@ -91,17 +103,24 @@ If any optional values are specified, then per-chunk quantities are also calculated and stored in a global array, as described below. The *temp* value calculates the temperature for each chunk by the -formula KE = DOF/2 k T, where KE = total kinetic energy of the chunk -of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees of -freedom for all atoms in the chunk, k = Boltzmann constant, and T = -temperature. +formula -The DOF in this case 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 ` -command, and cdof = 0.0. This gives the usual formula for -temperature. +.. math:: + + \text{KE} = \frac{\text{DOF}}{2} k_B T, + +where KE is the total kinetic energy of the chunk of atoms (sum of +:math:`\frac12 m v^2`), DOF is 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 number of degrees of freedom (DOF) in this case is calculated as +:math:`N\times`\ *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, *cdof* = 2 or 3 = dimensionality of system, as set +via the :doc:`dimension ` command, and *cdof* = 0.0. +This gives the usual formula for temperature. The *kecom* value calculates the kinetic energy of each chunk as if all its atoms were moving with the velocity of the center-of-mass of @@ -118,9 +137,11 @@ Note that currently the global and per-chunk temperatures calculated by this compute only include translational degrees of freedom for each atom. No rotational 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 `, or :doc:`fix shake ` -or :doc:`fix rigid `. This is because those degrees of -freedom (e.g. a constrained bond) could apply to sets of atoms that +bias or constraints that are applied, such as +:doc:`compute temp/partial `, or +:doc:`fix shake ` or :doc:`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 degrees of freedom @@ -138,16 +159,17 @@ calculating the temperature; fix ave/chunk does not. .. note:: - Only atoms in the specified group contribute to the calculations - performed by this compute. The :doc:`compute chunk/atom ` command defines its own group; - atoms will have a chunk ID = 0 if they are not in that group, - signifying they are not assigned to a chunk, and will thus also not - contribute to this calculation. You can specify the "all" group for - this command if you simply want to include atoms with non-zero chunk - IDs. + Only atoms in the specified group contribute to the calculations performed + by this compute. The :doc:`compute chunk/atom ` + command defines its own group; atoms will have a chunk ID = 0 if they are + not in that group, signifying they are not assigned to a chunk, and will + thus also not contribute to this calculation. You can specify the "all" + group for this command if you simply want to include atoms with non-zero + chunk IDs. The simplest way to output the per-chunk results of the compute -temp/chunk calculation to a file is to use the :doc:`fix ave/time ` command, for example: +temp/chunk calculation to a file is to use the +:doc:`fix ave/time ` command, for example: .. code-block:: LAMMPS @@ -170,8 +192,8 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature compute that removes a "bias" velocity from each atom. This also allows calculation of the global or per-chunk temperature using only the thermal temperature of atoms in each chunk after the translational -kinetic energy components have been altered in a prescribed way, -e.g. to remove a velocity profile. It also applies to the calculation +kinetic energy components have been altered in a prescribed way +(e.g., to remove a velocity profile). It also applies to the calculation of the other per-chunk values, such as *kecom* or *internal*, which involve the center-of-mass velocity of each chunk, which is calculated after the velocity bias is removed from each atom. Note that the @@ -181,12 +203,12 @@ not on a per-chunk basis. The *adof* and *cdof* keywords define the values used in the degree of freedom (DOF) formulas used for the global or per-chunk temperature, as described above. 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 ` 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 ` is used with the *bias* keyword to only allow the x component of velocity to contribute @@ -196,8 +218,8 @@ If each chunk consists of a large molecule, with some number of its bonds constrained by :doc:`fix shake ` or the entire molecule by :doc:`fix rigid/small `, *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 -molecule. +(entire chunk in this case; i.e., 6 for 3d, or 3 for 2d, for a rigid +molecule). ---------- @@ -205,22 +227,23 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output -options. +vector values from a compute as input. +See the :doc:`Howto output ` page for an overview of LAMMPS +output options. This compute also optionally calculates a global array, if one or more of the optional values are specified. The number of rows in the array -= the number of chunks *Nchunk* as calculated by the specified +is the number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom ` command. The number of columns is the number of specified values (1 or more). These values can be accessed by any command that uses global array values from a compute as input. Again, see the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". The array values are "intensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." The array values are "intensive." The scalar value will be in temperature :doc:`units `. The vector values will be in energy :doc:`units `. The array values diff --git a/doc/src/compute_temp_com.rst b/doc/src/compute_temp_com.rst index d233029ea0..fde6f701fd 100644 --- a/doc/src/compute_temp_com.rst +++ b/doc/src/compute_temp_com.rst @@ -6,7 +6,7 @@ compute temp/com command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/com @@ -29,20 +29,27 @@ atoms, after subtracting out the center-of-mass velocity of the group. This is useful if the group is expected to have a non-zero net velocity for some reason. A compute of this style can be used by any command that computes a temperature, -e.g. :doc:`thermo_modify `, :doc:`fix temp/rescale `, :doc:`fix npt `, etc. +(e.g., :doc:`thermo_modify `, +:doc:`fix temp/rescale `, :doc:`fix npt `). After the center-of-mass velocity has been subtracted from each atom, -the temperature is calculated by the formula KE = dim/2 N k T, where -KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2), -dim = 2 or 3 = dimensionality of the simulation, N = number of atoms -in the group, k = Boltzmann constant, and T = temperature. +the temperature is calculated by the formula -A kinetic energy tensor, stored as a 6-element vector, is also +.. math:: + + \text{KE} = \frac{\text{dim}}{2} N k_B T, + +where KE is the total kinetic energy of the group of atoms (sum of +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the +simulation, :math:`N` is number of atoms in the group, :math:`k_B` is +the Boltzmann constant, and :math:`T` is the absolute temperature. + +A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor. The formula for the components of the tensor is the same as -the above formula, except that v\^2 is replaced by vx\*vy for the xy -component, etc. The 6 components of the vector are ordered xx, yy, -zz, xy, xz, yz. +the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` +for the :math:`xy` component, and so on. The six components of the vector are +ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -54,13 +61,16 @@ velocity of the atoms. If this compute is used with a fix command that performs thermostatting then this bias will be subtracted from each atom, thermostatting of the remaining thermal velocity will be performed, and the bias will be added back in. Thermostatting fixes -that work in this way include :doc:`fix nvt `, :doc:`fix temp/rescale `, :doc:`fix temp/berendsen `, and :doc:`fix langevin `. +that work in this way include :doc:`fix nvt `, +:doc:`fix temp/rescale `, +:doc:`fix temp/berendsen `, and +:doc:`fix langevin `. This compute subtracts out degrees-of-freedom due to fixes that constrain molecular motion, such as :doc:`fix shake ` and :doc:`fix rigid `. This means the temperature of groups of -atoms that include these constraints will be computed correctly. If -needed, the subtracted degrees-of-freedom can be altered using the +atoms that include these constraints will be computed correctly. +If needed, the subtracted degrees-of-freedom can be altered using the *extra* option of the :doc:`compute_modify ` command. See the :doc:`Howto thermostat ` page for a @@ -71,16 +81,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value will be in temperature :doc:`units `. +The vector values will be in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_cs.rst b/doc/src/compute_temp_cs.rst index 8a7fd0a3a5..3c9503cf4f 100644 --- a/doc/src/compute_temp_cs.rst +++ b/doc/src/compute_temp_cs.rst @@ -6,7 +6,7 @@ compute temp/cs command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/cs group1 group2 @@ -29,14 +29,15 @@ Description Define a computation that calculates the temperature of a system based on the center-of-mass velocity of atom pairs that are bonded to each other. This compute is designed to be used with the adiabatic -core/shell model of :ref:`(Mitchell and Finchham) `. See -the :doc:`Howto coreshell ` page for an overview of +core/shell model of :ref:`(Mitchell and Finchham) `. +See the :doc:`Howto coreshell ` page for an overview of the model as implemented in LAMMPS. Specifically, this compute enables correct temperature calculation and thermostatting of core/shell pairs where it is desirable for the internal degrees of freedom of the core/shell pairs to not be influenced by a thermostat. A compute of this style can be used by any command that computes a -temperature via :doc:`fix_modify ` e.g. :doc:`fix temp/rescale `, :doc:`fix npt `, etc. +temperature via :doc:`fix_modify ` +(e.g., :doc:`fix temp/rescale `, :doc:`fix npt `). Note that this compute does not require all ions to be polarized, hence defined as core/shell pairs. One can mix core/shell pairs and @@ -52,48 +53,56 @@ included in the treated system should not be included into either of these groups, they are taken into account by the *group-ID* (second argument) of the compute. -The temperature is calculated by the formula KE = dim/2 N k T, where -KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2), -dim = 2 or 3 = dimensionality of the simulation, N = number of atoms -in the group, k = Boltzmann constant, and T = temperature. Note that +The temperature is calculated by the formula + +.. math:: + + \text{KE} = \frac{\text{dim}}{2} N k_B T, + +where KE is the total kinetic energy of the group of atoms (sum of +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation, +:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann +constant, and :math:`T` is the absolute temperature. Note that the velocity of each core or shell atom used in the KE calculation is the velocity of the center-of-mass (COM) of the core/shell pair the atom is part of. -A kinetic energy tensor, stored as a 6-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that v\^2 is replaced by vx\*vy for the xy -component, etc. The 6 components of the vector are ordered xx, yy, -zz, xy, xz, yz. In contrast to the temperature, the velocity of -each core or shell atom is taken individually. +A kinetic energy tensor, stored as a six-element vector, is also calculated by +this compute for use in the computation of a pressure tensor. The formula for +the components of the tensor is the same as the above formula, except that +:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and so +on. The six components of the vector are ordered :math:`xx`, :math:`yy`, +:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. In contrast to the temperature, +the velocity of each core or shell atom is taken individually. The change this fix makes to core/shell atom velocities is essentially -computing the temperature after a "bias" has been removed from the -velocity of the atoms. This "bias" is the velocity of the atom -relative to the COM velocity of the core/shell pair. If this compute -is used with a fix command that performs thermostatting then this bias -will be subtracted from each atom, thermostatting of the remaining COM -velocity will be performed, and the bias will be added back in. This -means the thermostatting will effectively be performed on the -core/shell pairs, instead of on the individual core and shell atoms. -Thermostatting fixes that work in this way include :doc:`fix nvt `, :doc:`fix temp/rescale `, :doc:`fix temp/berendsen `, and :doc:`fix langevin `. +computing the temperature after a "bias" has been removed from the velocity of +the atoms. This "bias" is the velocity of the atom relative to the +center-of-mass velocity of the core/shell pair. If this compute is used with a +fix command that performs thermostatting then this bias will be subtracted from +each atom, thermostatting of the remaining center-of-mass velocity will be +performed, and the bias will be added back in. This means the thermostatting +will effectively be performed on the core/shell pairs, instead of on the +individual core and shell atoms. Thermostatting fixes that work in this way +include :doc:`fix nvt `, :doc:`fix temp/rescale `, +:doc:`fix temp/berendsen `, and +:doc:`fix langevin `. The internal energy of core/shell pairs can be calculated by the -:doc:`compute temp/chunk ` command, if chunks are -defined as core/shell pairs. See the :doc:`Howto coreshell ` page doc page for more discussion -on how to do this. +:doc:`compute temp/chunk ` command, if chunks are defined +as core/shell pairs. See the :doc:`Howto coreshell ` doc +page for more discussion on how to do this. Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or vector values from a compute as input. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." The scalar value will be in temperature :doc:`units `. The vector values will be in energy :doc:`units `. @@ -108,7 +117,8 @@ be used which generate new molecules or atoms during a simulation. Related commands """""""""""""""" -:doc:`compute temp `, :doc:`compute temp/chunk ` +:doc:`compute temp `, +:doc:`compute temp/chunk ` Default """"""" diff --git a/doc/src/compute_temp_deform.rst b/doc/src/compute_temp_deform.rst index 6c61f7bc93..b2d6b68b17 100644 --- a/doc/src/compute_temp_deform.rst +++ b/doc/src/compute_temp_deform.rst @@ -9,7 +9,7 @@ Accelerator Variants: *temp/deform/kk* Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/deform @@ -34,17 +34,17 @@ induced by use of the :doc:`fix deform ` command. A compute of this style is created by the :doc:`fix nvt/sllod ` command to compute the thermal temperature of atoms for thermostatting purposes. A compute of this style can also be used by any command -that computes a temperature, e.g. :doc:`thermo_modify `, -:doc:`fix temp/rescale `, :doc:`fix npt `, etc. +that computes a temperature (e.g., :doc:`thermo_modify `, +:doc:`fix temp/rescale `, :doc:`fix npt `). The deformation fix changes the box size and/or shape over time, so each atom in the simulation box can be thought of as having a -"streaming" velocity. For example, if the box is being sheared in x, -relative to y, then atoms at the bottom of the box (low y) have a -small x velocity, while atoms at the top of the box (hi y) have a -large x velocity. This position-dependent streaming velocity is +"streaming" velocity. For example, if the box is being sheared in *x*, +relative to *y*, then atoms at the bottom of the box (low *y*) have a +small *x* velocity, while atoms at the top of the box (high *y*) have a +large *x* velocity. This position-dependent streaming velocity is subtracted from each atom's actual velocity to yield a thermal -velocity which is used to compute the temperature. +velocity, which is then used to compute the temperature. .. note:: @@ -52,7 +52,8 @@ velocity which is used to compute the temperature. atom coordinates or velocities to the changing simulation box. When using this compute in conjunction with a deforming box, fix deform should NOT remap atom positions, but rather should let atoms respond - to the changing box by adjusting their own velocities (or let :doc:`fix deform ` remap the atom velocities, see it's remap + to the changing box by adjusting their own velocities (or let + :doc:`fix deform ` remap the atom velocities; see its remap option). If fix deform does remap atom positions, then they appear to move with the box but their velocity is not changed, and thus they do NOT have the streaming velocity assumed by this compute. LAMMPS will @@ -60,18 +61,25 @@ velocity which is used to compute the temperature. consistent with this compute. After the streaming velocity has been subtracted from each atom, the -temperature is calculated by the formula KE = dim/2 N k T, where KE = -total kinetic energy of the group of atoms (sum of 1/2 m v\^2), dim = 2 -or 3 = dimensionality of the simulation, N = number of atoms in the -group, k = Boltzmann constant, and T = temperature. Note that v in -the kinetic energy formula is the atom's thermal velocity. +temperature is calculated by the formula -A kinetic energy tensor, stored as a 6-element vector, is also +.. math:: + + \text{KE} = \frac{\text{dim}}{2} N k_B T, + +where KE is the total kinetic energy of the group of atoms (sum of +:math:`\frac12 m v^2`, dim = 2 or 3 is the dimensionality of the +simulation, :math:`N` is the number of atoms in the group, :math:`k_B` +is the Boltzmann constant, and :math:`T` is the temperature. Note that +:math:`v` in the kinetic energy formula is the atom's velocity. + +A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor. The formula for the components of the tensor is the same as -the above formula, except that v\^2 is replaced by vx\*vy for the xy -component, etc. The 6 components of the vector are ordered xx, yy, -zz, xy, xz, yz. +the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for +the :math:`xy` component, and so on. The six components of the vector are +ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -83,7 +91,10 @@ from the velocity of the atoms. If this compute is used with a fix command that performs thermostatting then this bias will be subtracted from each atom, thermostatting of the remaining thermal velocity will be performed, and the bias will be added back in. Thermostatting -fixes that work in this way include :doc:`fix nvt `, :doc:`fix temp/rescale `, :doc:`fix temp/berendsen `, and :doc:`fix langevin `. +fixes that work in this way include :doc:`fix nvt `, +:doc:`fix temp/rescale `, +:doc:`fix temp/berendsen `, and +:doc:`fix langevin `. .. note:: @@ -91,14 +102,16 @@ fixes that work in this way include :doc:`fix nvt `, :doc:`fix temp/resc the atoms are indeed moving with a stream velocity profile that matches the box deformation. If not, then the compute will subtract off an incorrect stream velocity, yielding a bogus thermal - temperature. You should NOT assume that your atoms are streaming at + temperature. You should **not** assume that your atoms are streaming at the same rate the box is deforming. Rather, you should monitor their - velocity profile, e.g. via the :doc:`fix ave/chunk ` - command. And you can compare the results of this compute to :doc:`compute temp/profile `, which actually calculates the - stream profile before subtracting it. If the two computes do not give - roughly the same temperature, then your atoms are not streaming - consistent with the box deformation. See the :doc:`fix deform ` command for more details on ways to get atoms - to stream consistently with the box deformation. + velocity profiles (e.g., via the :doc:`fix ave/chunk ` + command). You can also compare the results of this compute to + :doc:`compute temp/profile `, which actually + calculates the stream profile before subtracting it. If the two computes do + not give roughly the same temperature, then your atoms are not streaming + consistent with the box deformation. See the :doc:`fix deform ` + command for more details on ways to get atoms to stream consistently with + the box deformation. This compute subtracts out degrees-of-freedom due to fixes that constrain molecular motion, such as :doc:`fix shake ` and @@ -115,16 +128,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The +The scalar value calculated by this compute is "intensive." The vector values are "extensive". -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value will be in temperature :doc:`units `. +The vector values will be in energy :doc:`units `. Restrictions """""""""""" @@ -133,7 +147,9 @@ Restrictions Related commands """""""""""""""" -:doc:`compute temp/ramp `, :doc:`compute temp/profile `, :doc:`fix deform `, +:doc:`compute temp/ramp `, +:doc:`compute temp/profile `, +:doc:`fix deform `, :doc:`fix nvt/sllod ` Default diff --git a/doc/src/compute_temp_deform_eff.rst b/doc/src/compute_temp_deform_eff.rst index b03aa00702..3dd1225299 100644 --- a/doc/src/compute_temp_deform_eff.rst +++ b/doc/src/compute_temp_deform_eff.rst @@ -6,7 +6,7 @@ compute temp/deform/eff command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/deform/eff @@ -29,11 +29,11 @@ model, after subtracting out a streaming velocity induced by the simulation box changing size and/or shape, for example in a non-equilibrium MD (NEMD) simulation. The size/shape change is induced by use of the :doc:`fix deform ` command. A -compute of this style is created by the :doc:`fix nvt/sllod/eff ` command to compute the thermal +compute of this style is created by the +:doc:`fix nvt/sllod/eff ` command to compute the thermal temperature of atoms for thermostatting purposes. A compute of this -style can also be used by any command that computes a temperature, -e.g. :doc:`thermo_modify `, :doc:`fix npt/eff `, -etc. +style can also be used by any command that computes a temperature +(e.g., :doc:`thermo_modify `, :doc:`fix npt/eff `). The calculation performed by this compute is exactly like that described by the :doc:`compute temp/deform ` @@ -47,13 +47,14 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." The scalar value will be in temperature :doc:`units `. The vector values will be in energy :doc:`units `. @@ -62,7 +63,8 @@ Restrictions """""""""""" This compute is part of the EFF package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. Related commands """""""""""""""" diff --git a/doc/src/compute_temp_drude.rst b/doc/src/compute_temp_drude.rst index c2a0479cae..8c50831941 100644 --- a/doc/src/compute_temp_drude.rst +++ b/doc/src/compute_temp_drude.rst @@ -6,7 +6,7 @@ compute temp/drude command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/drude @@ -20,26 +20,28 @@ Examples compute TDRUDE all temp/drude -Example input scripts available: examples/PACKAGES/drude +Example input scripts available: :file:`examples/PACKAGES/drude`. Description """"""""""" -Define a computation that calculates the temperatures of core-Drude -pairs. This compute is designed to be used with the :doc:`thermalized Drude oscillator model `. Polarizable models in LAMMPS -are described on the :doc:`Howto polarizable ` doc -page. +Define a computation that calculates the temperatures of core--Drude +pairs. This compute is designed to be used with the +:doc:`thermalized Drude oscillator model `. +Polarizable models in LAMMPS +are described on the :doc:`Howto polarizable ` doc page. Drude oscillators consist of a core particle and a Drude particle connected by a harmonic bond, and the relative motion of these Drude oscillators is usually maintained cold by a specific thermostat that -acts on the relative motion of the core-Drude particle +acts on the relative motion of the core--Drude particle pairs. Therefore, because LAMMPS considers Drude particles as normal -atoms in its default temperature compute (:doc:`compute temp ` command), the reduced temperature of the -core-Drude particle pairs is not calculated correctly. +atoms in its default temperature compute (:doc:`compute temp ` +command), the reduced temperature of the core--Drude particle pairs is not +calculated correctly. By contrast, this compute calculates the temperature of the cores -using center-of-mass velocities of the core-Drude pairs, and the +using center-of-mass velocities of the core--Drude pairs, and the reduced temperature of the Drude particles using the relative velocities of the Drude particles with respect to their cores. Non-polarizable atoms are considered as cores. Their velocities @@ -49,7 +51,7 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6, which can be accessed by indices 1-6, whose components +vector of length 6, which can be accessed by indices 1--6, whose components are 1. temperature of the centers of mass (temperature units) @@ -60,12 +62,13 @@ are 6. kinetic energy of the dipoles (energy units) These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. Both the scalar value and the first two values of the vector -calculated by this compute are "intensive". The other 4 vector values -are "extensive". +calculated by this compute are "intensive." The other four vector values +are "extensive." Restrictions """""""""""" @@ -77,7 +80,9 @@ assumed to be constant for the duration of the run unless the Related commands """""""""""""""" -:doc:`fix drude `, :doc:`fix langevin/drude `, :doc:`fix drude/transform `, :doc:`pair_style thole `, :doc:`compute temp ` +:doc:`fix drude `, :doc:`fix langevin/drude `, +:doc:`fix drude/transform `, +:doc:`pair_style thole `, :doc:`compute temp ` Default """"""" diff --git a/doc/src/compute_temp_eff.rst b/doc/src/compute_temp_eff.rst index ba139dd547..c76581fa68 100644 --- a/doc/src/compute_temp_eff.rst +++ b/doc/src/compute_temp_eff.rst @@ -6,7 +6,7 @@ compute temp/eff command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/eff @@ -27,20 +27,27 @@ Description Define a computation that calculates the temperature of a group of nuclei and electrons in the :doc:`electron force field ` model. A compute of this style can be used by commands that compute a -temperature, e.g. :doc:`thermo_modify `, :doc:`fix npt/eff `, etc. +temperature (e.g., :doc:`thermo_modify `, +:doc:`fix npt/eff `). -The temperature is calculated by the formula KE = dim/2 N k T, where -KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2 for -nuclei and sum of 1/2 (m v\^2 + 3/4 m s\^2) for electrons, where s -includes the radial electron velocity contributions), dim = 2 or 3 = -dimensionality of the simulation, N = number of atoms (only total +The temperature is calculated by the formula + +.. math:: + + \text{KE} = \frac{\text{dim}}{2} N k_B T, + +where KE is the total kinetic energy of the group of atoms (sum of +:math:`\frac12 m v^2` for nuclei and sum of +:math:`\frac12 (m v^2 + \frac34 m s^2`) for electrons, where :math:`s` +includes the radial electron velocity contributions), dim = 2 or 3 is the +dimensionality of the simulation, :math:`N` is the number of atoms (only total number of nuclei in the eFF (see the :doc:`pair_eff ` -command) in the group, k = Boltzmann constant, and T = temperature. -This expression is summed over all nuclear and electronic degrees of -freedom, essentially by setting the kinetic contribution to the heat -capacity to 3/2k (where only nuclei contribute). This subtlety is -valid for temperatures well below the Fermi temperature, which for -densities two to five times the density of liquid H2 ranges from +command) in the group, :math:`k_B` is the Boltzmann constant, and :math:`T` is +the absolute temperature. This expression is summed over all nuclear and +electronic degrees of freedom, essentially by setting the kinetic contribution +to the heat capacity to :math:`\frac32 k` (where only nuclei contribute). This +subtlety is valid for temperatures well below the Fermi temperature, which for +densities two to five times the density of liquid hydrogen ranges from 86,000 to 170,000 K. .. note:: @@ -57,11 +64,11 @@ densities two to five times the density of liquid H2 ranges from thermo_style custom step etotal pe ke temp press thermo_modify temp effTemp -A 6-component kinetic energy tensor is also calculated by this compute +A six-component kinetic energy tensor is also calculated by this compute for use in the computation of a pressure tensor. The formula for the components of the tensor is the same as the above formula, except that -v\^2 is replaced by vx \* vy for the xy component, etc. For the eFF, -again, the radial electronic velocities are also considered. +:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, etc. +For the eFF, again, the radial electronic velocities are also considered. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -81,9 +88,9 @@ thermostatting. Output info """"""""""" -The scalar value calculated by this compute is "intensive", meaning it +The scalar value calculated by this compute is "intensive," meaning it is independent of the number of atoms in the simulation. The vector -values are "extensive", meaning they scale with the number of atoms in +values are "extensive," meaning they scale with the number of atoms in the simulation. Restrictions @@ -95,7 +102,9 @@ LAMMPS was built with that package. See the :doc:`Build package Related commands """""""""""""""" -:doc:`compute temp/partial `, :doc:`compute temp/region `, :doc:`compute pressure ` +:doc:`compute temp/partial `, +:doc:`compute temp/region `, +:doc:`compute pressure ` Default """"""" diff --git a/doc/src/compute_temp_partial.rst b/doc/src/compute_temp_partial.rst index 471f3bcfd4..0512311d8f 100644 --- a/doc/src/compute_temp_partial.rst +++ b/doc/src/compute_temp_partial.rst @@ -6,7 +6,7 @@ compute temp/partial command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/partial xflag yflag zflag @@ -26,23 +26,31 @@ Description Define a computation that calculates the temperature of a group of atoms, after excluding one or more velocity components. A compute of -this style can be used by any command that computes a temperature, -e.g. :doc:`thermo_modify `, :doc:`fix temp/rescale `, :doc:`fix npt `, etc. +this style can be used by any command that computes a temperature +(e.g. :doc:`thermo_modify `, +:doc:`fix temp/rescale `, :doc:`fix npt `). -The temperature is calculated by the formula KE = dim/2 N k T, where -KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2), -dim = dimensionality of the simulation, N = number of atoms in the -group, k = Boltzmann constant, and T = temperature. The calculation -of KE excludes the x, y, or z dimensions if xflag, yflag, or zflag = -0. The dim parameter is adjusted to give the correct number of +The temperature is calculated by the formula + +.. math:: + + \text{KE} = \frac{\text{dim}}{2} N k_B T, + +where KE is the total kinetic energy of the group of atoms (sum of +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation, +:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann +constant, and :math:`T` = temperature. The calculation of KE excludes the +:math:`x`, :math:`y`, or :math:`z` dimensions if *xflag*, *yflag*, or *zflag* +is 0. The dim parameter is adjusted to give the correct number of degrees of freedom. -A kinetic energy tensor, stored as a 6-element vector, is also +A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute for use in the calculation of a pressure tensor. The formula for the components of the tensor is the same as -the above formula, except that v\^2 is replaced by vx\*vy for the xy -component, etc. The 6 components of the vector are ordered xx, yy, -zz, xy, xz, yz. +the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for +the :math:`xy` component, and so on. The six components of the vector are +ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, +:math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -54,7 +62,10 @@ velocity of the atoms. If this compute is used with a fix command that performs thermostatting then this bias will be subtracted from each atom, thermostatting of the remaining thermal velocity will be performed, and the bias will be added back in. Thermostatting fixes -that work in this way include :doc:`fix nvt `, :doc:`fix temp/rescale `, :doc:`fix temp/berendsen `, and :doc:`fix langevin `. +that work in this way include :doc:`fix nvt `, +:doc:`fix temp/rescale `, +:doc:`fix temp/berendsen `, and +:doc:`fix langevin `. This compute subtracts out degrees-of-freedom due to fixes that constrain molecular motion, such as :doc:`fix shake ` and @@ -77,13 +88,14 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output -options. +vector values from a compute as input. +See the :doc:`Howto output ` page for an overview of LAMMPS +output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." The scalar value will be in temperature :doc:`units `. The vector values will be in energy :doc:`units `. diff --git a/doc/src/compute_temp_profile.rst b/doc/src/compute_temp_profile.rst index e5830f5cf7..9076a6cb14 100644 --- a/doc/src/compute_temp_profile.rst +++ b/doc/src/compute_temp_profile.rst @@ -6,7 +6,7 @@ compute temp/profile command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/profile xflag yflag zflag binstyle args @@ -24,7 +24,7 @@ Syntax *yz* args = Ny Nz *xz* args = Nx Nz *xyz* args = Nx Ny Nz - Nx,Ny,Nz = number of velocity bins in x,y,z dimensions + Nx, Ny, Nz = number of velocity bins in *x*, *y*, *z* dimensions * zero or more keyword/value pairs may be appended * keyword = *out* @@ -49,24 +49,24 @@ Define a computation that calculates the temperature of a group of atoms, after subtracting out a spatially-averaged center-of-mass velocity field, before computing the kinetic energy. This can be useful for thermostatting a collection of atoms undergoing a complex -flow, e.g. via a profile-unbiased thermostat (PUT) as described in -:ref:`(Evans) `. A compute of this style can be used by any command -that computes a temperature, e.g. :doc:`thermo_modify `, -:doc:`fix temp/rescale `, :doc:`fix npt `, etc. +flow (e.g. via a profile-unbiased thermostat (PUT) as described in +:ref:`(Evans) `). A compute of this style can be used by any command +that computes a temperature (e.g. :doc:`thermo_modify `, +:doc:`fix temp/rescale `, :doc:`fix npt `). The *xflag*, *yflag*, *zflag* settings determine which components of average velocity are subtracted out. -The *binstyle* setting and its *Nx*, *Ny*, *Nz* arguments determine -how bins are setup to perform spatial averaging. "Bins" can be 1d -slabs, 2d pencils, or 3d bricks depending on which *binstyle* is used. -The simulation box is partitioned conceptually into *Nx* by *Ny* by -*Nz* bins. Depending on the *binstyle*, you may only specify one or -two of these values; the others are effectively set to 1 (no binning -in that dimension). For non-orthogonal (triclinic) simulation boxes, -the bins are "tilted" slabs or pencils or bricks that are parallel to -the tilted faces of the box. See the :doc:`region prism ` -command for a discussion of the geometry of tilted boxes in LAMMPS. +The *binstyle* setting and its *Nx*, *Ny*, *Nz* arguments determine how bins +are setup to perform spatial averaging. "Bins" can be 1d slabs, 2d pencils, +or 3d bricks depending on which *binstyle* is used. The simulation box is +partitioned conceptually into *Nx* :math:`\times` *Ny* :math:`\times` *Nz* +bins. Depending on the *binstyle*, you may only specify one or two of these +values; the others are effectively set to 1 (no binning in that dimension). +For non-orthogonal (triclinic) simulation boxes, the bins are "tilted" slabs or +pencils or bricks that are parallel to the tilted faces of the box. See the +:doc:`region prism ` command for a discussion of the geometry of tilted +boxes in LAMMPS. When a temperature is computed, the center-of-mass velocity for the set of atoms that are both in the compute group and in the same @@ -77,36 +77,41 @@ bin, its thermal velocity will thus be 0.0. After the spatially-averaged velocity field has been subtracted from each atom, the temperature is calculated by the formula -*KE* = (*dim\*N* - *Ns\*Nx\*Ny\*Nz* - *extra* ) *k* *T*/2, where *KE* = total -kinetic energy of the group of atoms (sum of 1/2 *m* *v*\^2), *dim* = 2 -or 3 = dimensionality of the simulation, *Ns* = 0, 1, 2 or 3 for -streaming velocity subtracted in 0, 1, 2 or 3 dimensions, *extra* = extra -degrees-of-freedom, *N* = number of atoms in the group, *k* = Boltzmann -constant, and *T* = temperature. The *Ns\*Nx\*Ny\*Nz* term is degrees -of freedom subtracted to adjust for the removal of the center-of-mass -velocity in each direction of the *Nx\*Ny\*Nz* bins, as discussed in the -:ref:`(Evans) ` paper. The extra term defaults to (*dim* - *Ns*) -and accounts for overall conservation of center-of-mass velocity across -the group in directions where streaming velocity is *not* subtracted. This -can be altered using the *extra* option of the + +.. math:: + + \text{KE} = \left( \frac{\text{dim}}{N} - N_s N_x N_y N_z + - \text{extra} \right) \frac{k_B T}{2}, + +where KE is the total kinetic energy of the group of atoms (sum of +:math:`\frac12 m v^2`; dim = 2 or 3 is the dimensionality of the simulation; +:math:`N_s =` 0, 1, 2, or 3 for streaming velocity subtracted in 0, 1, 2, or 3 +dimensions, respectively; *extra* is the number of extra degrees of freedom; +*N* is the number of atoms in the group; :math:`k_B` is the Boltzmann constant, +and :math:`T` is the absolute temperature. The :math:`N_s N_x N_y N_z` term is +the number of degrees of freedom subtracted to adjust for the removal of the +center-of-mass velocity in each direction of the *Nx\*Ny\*Nz* bins, as +discussed in the :ref:`(Evans) ` paper. The extra term defaults to +:math:`\text{dim} - N_s` and accounts for overall conservation of +center-of-mass velocity across the group in directions where streaming velocity +is *not* subtracted. This can be altered using the *extra* option of the :doc:`compute_modify ` command. -If the *out* keyword is used with a *tensor* value, which is the -default, a kinetic energy tensor, stored as a 6-element vector, is -also calculated by this compute for use in the computation of a -pressure tensor. The formula for the components of the tensor is the -same as the above formula, except that *v*\^2 is replaced by *vx\*vy* for -the xy component, etc. The 6 components of the vector are ordered *xx, -yy, zz, xy, xz, yz.* +If the *out* keyword is used with a *tensor* value, which is the default, +a kinetic energy tensor, stored as a six-element vector, is also calculated by +this compute for use in the computation of a pressure tensor. The formula for +the components of the tensor is the same as the above formula, except that +:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and +so on. The six components of the vector are ordered :math:`xx`, :math:`yy`, +:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. -If the *out* keyword is used with a *bin* value, the count of atoms -and computed temperature for each bin are stored for output, as an -array of values, as described below. The temperature of each bin is -calculated as described above, where the bias velocity is subtracted -and only the remaining thermal velocity of atoms in the bin -contributes to the temperature. See the note below for how the -temperature is normalized by the degrees-of-freedom of atoms in the -bin. +If the *out* keyword is used with a *bin* value, the count of atoms and +computed temperature for each bin are stored for output, as an array of values, +as described below. The temperature of each bin is calculated as described +above, where the bias velocity is subtracted and only the remaining thermal +velocity of atoms in the bin contributes to the temperature. See the note +below for how the temperature is normalized by the degrees-of-freedom of atoms +in the bin. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -118,14 +123,17 @@ from the velocity of the atoms. If this compute is used with a fix command that performs thermostatting then this bias will be subtracted from each atom, thermostatting of the remaining thermal velocity will be performed, and the bias will be added back in. Thermostatting -fixes that work in this way include :doc:`fix nvt `, :doc:`fix temp/rescale `, :doc:`fix temp/berendsen `, and :doc:`fix langevin `. +fixes that work in this way include :doc:`fix nvt `, +:doc:`fix temp/rescale `, +:doc:`fix temp/berendsen `, +and :doc:`fix langevin `. -This compute subtracts out degrees-of-freedom due to fixes that -constrain molecular motion, such as :doc:`fix shake ` and -:doc:`fix rigid `. This means the temperature of groups of -atoms that include these constraints will be computed correctly. If -needed, the subtracted degrees-of-freedom can be altered using the -*extra* option of the :doc:`compute_modify ` command. +This compute subtracts out degrees-of-freedom due to fixes that constrain +molecular motion, such as :doc:`fix shake ` and +:doc:`fix rigid `. This means the temperature of groups of atoms +that include these constraints will be computed correctly. If needed, the +subtracted degrees-of-freedom can be altered using the *extra* option of the +:doc:`compute_modify ` command. .. note:: @@ -137,11 +145,12 @@ needed, the subtracted degrees-of-freedom can be altered using the by fractionally applying them based on the fraction of atoms in each bin. As a result, the bin degrees-of-freedom summed over all bins exactly equals the degrees-of-freedom used in the scalar temperature calculation, - :math:`\Sigma N_{DOF_i} = N_{DOF}` and the corresponding relation for temperature - is also satisfied :math:`\Sigma N_{DOF_i} T_i = N_{DOF} T`. - These relations will breakdown in cases where the adjustment - exceeds the actual number of degrees-of-freedom in a bin. This could happen - if a bin is empty or in situations where rigid molecules + :math:`\Sigma N_{\text{DOF}_i} = N_\text{DOF}` and the corresponding + relation for temperature is also satisfied + (:math:`\Sigma N_{\text{DOF}_i} T_i = N_\text{DOF} T`). + These relations will break down in cases for which the adjustment + exceeds the actual number of degrees of freedom in a bin. This could happen + if a bin is empty or in situations in which rigid molecules are non-uniformly distributed, in which case the reported temperature within a bin may not be accurate. @@ -157,23 +166,25 @@ Output info This compute calculates a global scalar (the temperature). Depending on the setting of the *out* keyword, it also calculates a global vector or array. For *out* = *tensor*, it calculates a vector of -length 6 (KE tensor), which can be accessed by indices 1-6. For *out* -= *bin* it calculates a global array which has 2 columns and N rows, -where N is the number of bins. The first column contains the number +length 6 (KE tensor), which can be accessed by indices 1--6. For *out* += *bin* it calculates a global array which has 2 columns and :math:`N` rows, +where :math:`N` is the number of bins. The first column contains the number of atoms in that bin. The second contains the temperature of that bin, calculated as described above. The ordering of rows in the array -is as follows. Bins in x vary fastest, then y, then z. Thus for a -10x10x10 3d array of bins, there will be 1000 rows. The bin with -indices ix,iy,iz = 2,3,4 would map to row M = (iz-1)\*10\*10 + (iy-1)\*10 -+ ix = 322, where the rows are numbered from 1 to 1000 and the bin -indices are numbered from 1 to 10 in each dimension. +is as follows. Bins in :math:`x` vary fastest, then :math:`y`, then +:math:`z`. Thus for a :math:`10\times 10\times 10` 3d array of bins, there +will be 1000 rows. The bin with indices :math:`(i_x,i_y,i_z) = (2,3,4)` would +map to row :math:`M = 10^2(i_z-1) + 10(i_y-1) + i_x = 322`, where the rows are +numbered from 1 to 1000 and the bin indices are numbered from 1 to 10 in each +dimension. These values can be used by any command that uses global scalar or -vector or array values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector or array values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". The array values are "intensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." The array values are "intensive." The scalar value will be in temperature :doc:`units `. The vector values will be in energy :doc:`units `. The first column diff --git a/doc/src/compute_temp_ramp.rst b/doc/src/compute_temp_ramp.rst index 9cda8bef30..13799874ab 100644 --- a/doc/src/compute_temp_ramp.rst +++ b/doc/src/compute_temp_ramp.rst @@ -6,7 +6,7 @@ compute temp/ramp command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/ramp vdim vlo vhi dim clo chi keyword value ... @@ -33,11 +33,11 @@ Examples Description """"""""""" -Define a computation that calculates the temperature of a group of -atoms, after subtracting out an ramped velocity profile before -computing the kinetic energy. A compute of this style can be used by -any command that computes a temperature, -e.g. :doc:`thermo_modify `, :doc:`fix temp/rescale `, :doc:`fix npt `, etc. +Define a computation that calculates the temperature of a group of atoms, +after subtracting out an ramped velocity profile before computing the kinetic +energy. A compute of this style can be used by any command that computes a +temperature (e.g. :doc:`thermo_modify `, +:doc:`fix temp/rescale `, :doc:`fix npt `). The meaning of the arguments for this command which define the velocity ramp are the same as for the :doc:`velocity ramp ` @@ -45,28 +45,33 @@ command which was presumably used to impose the velocity. After the ramp velocity has been subtracted from the specified dimension for each atom, the temperature is calculated by the formula -KE = dim/2 N k T, where KE = total kinetic energy of the group of -atoms (sum of 1/2 m v\^2), dim = 2 or 3 = dimensionality of the -simulation, N = number of atoms in the group, k = Boltzmann constant, -and T = temperature. + +.. math:: + + \text{KE} = \frac{\text{dim}}{2} N k_B T, + +where KE is the total kinetic energy of the group of atoms (sum of +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation, +:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann +constant, and :math:`T` is the absolute temperature. The *units* keyword determines the meaning of the distance units used -for coordinates (c1,c2) and velocities (vlo,vhi). A *box* value +for coordinates (*clo*, *chi*) and velocities (*vlo*, *vhi*). A *box* value selects standard distance units as defined by the :doc:`units ` -command, e.g. Angstroms for units = real or metal. A *lattice* value -means the distance units are in lattice spacings; e.g. velocity = -lattice spacings / tau. The :doc:`lattice ` command must have -been previously used to define the lattice spacing. +command (e.g., :math:`\mathrm{\mathring{A}}` for units = real or metal). A +*lattice* value means the distance units are in lattice spacings (i.e., +velocity in lattice spacings per unit time). The :doc:`lattice ` +command must have been previously used to define the lattice spacing. -A kinetic energy tensor, stored as a 6-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that v\^2 is replaced by vx\*vy for the xy -component, etc. The 6 components of the vector are ordered xx, yy, -zz, xy, xz, yz. +A kinetic energy tensor, stored as a six-element vector, is also calculated by +this compute for use in the computation of a pressure tensor. The formula for +the components of the tensor is the same as the above formula, except that +:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and +so on. The six components of the vector are ordered :math:`xx`, :math:`yy`, +:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. -The number of atoms contributing to the temperature is assumed to be -constant for the duration of the run; use the *dynamic* option of the +The number of atoms contributing to the temperature is assumed to be constant +for the duration of the run; use the *dynamic* option of the :doc:`compute_modify ` command if this is not the case. The removal of the ramped velocity component by this fix is @@ -75,7 +80,10 @@ from the velocity of the atoms. If this compute is used with a fix command that performs thermostatting then this bias will be subtracted from each atom, thermostatting of the remaining thermal velocity will be performed, and the bias will be added back in. Thermostatting -fixes that work in this way include :doc:`fix nvt `, :doc:`fix temp/rescale `, :doc:`fix temp/berendsen `, and :doc:`fix langevin `. +fixes that work in this way include :doc:`fix nvt `, +:doc:`fix temp/rescale `, +:doc:`fix temp/berendsen `, and +:doc:`fix langevin `. This compute subtracts out degrees-of-freedom due to fixes that constrain molecular motion, such as :doc:`fix shake ` and @@ -92,13 +100,14 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." The scalar value will be in temperature :doc:`units `. The vector values will be in energy :doc:`units `. diff --git a/doc/src/compute_temp_region.rst b/doc/src/compute_temp_region.rst index 86ae03be9b..c8a3075771 100644 --- a/doc/src/compute_temp_region.rst +++ b/doc/src/compute_temp_region.rst @@ -6,7 +6,7 @@ compute temp/region command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/region region-ID @@ -24,30 +24,37 @@ Examples Description """"""""""" -Define a computation that calculates the temperature of a group of -atoms in a geometric region. This can be useful for thermostatting -one portion of the simulation box. E.g. a McDLT simulation where one -side is cooled, and the other side is heated. A compute of this style -can be used by any command that computes a temperature, -e.g. :doc:`thermo_modify `, :doc:`fix temp/rescale `, etc. +Define a computation that calculates the temperature of a group of atoms in a +geometric region. This can be useful for thermostatting one portion of the +simulation box. For example, a McDLT simulation where one side is cooled, and +the other side is heated. A compute of this style can be used by any command +that computes a temperature (e.g., :doc:`thermo_modify `, +:doc:`fix temp/rescale `). Note that a *region*\ -style temperature can be used to thermostat with -:doc:`fix temp/rescale ` or :doc:`fix langevin `, but should probably not be used with -Nose/Hoover style fixes (:doc:`fix nvt `, :doc:`fix npt `, or :doc:`fix nph `), if the -degrees-of-freedom included in the computed T varies with time. +:doc:`fix temp/rescale ` or +:doc:`fix langevin `, but should probably not be used with +Nose--Hoover style fixes (:doc:`fix nvt `, :doc:`fix npt `, +or :doc:`fix nph `) if the degrees of freedom included in the computed +temperature vary with time. -The temperature is calculated by the formula KE = dim/2 N k T, where -KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2), -dim = 2 or 3 = dimensionality of the simulation, N = number of atoms -in both the group and region, k = Boltzmann constant, and T = -temperature. +The temperature is calculated by the formula -A kinetic energy tensor, stored as a 6-element vector, is also +.. math:: + + \text{KE} = \frac{\text{dim}}{2} N k_B T, + +where KE = is the total kinetic energy of the group of atoms (sum of +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation, +:math:`N` is the number of atoms in both the group and region, :math:`k_B` is +the Boltzmann constant, and :math:`T` temperature. + +A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor. The formula for the components of the tensor is the same as -the above formula, except that v\^2 is replaced by vx\*vy for the xy -component, etc. The 6 components of the vector are ordered xx, yy, -zz, xy, xz, yz. +the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` +for the :math:`xy` component, and so on. The six components of the vector are +ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is calculated each time the temperature is evaluated since it is assumed atoms can @@ -62,18 +69,19 @@ compute is used with a fix command that performs thermostatting then this bias will be subtracted from each atom, thermostatting of the remaining thermal velocity will be performed, and the bias will be added back in. Thermostatting fixes that work in this way include -:doc:`fix nvt `, :doc:`fix temp/rescale `, :doc:`fix temp/berendsen `, and :doc:`fix langevin `. This means that when this compute +:doc:`fix nvt `, :doc:`fix temp/rescale `, +:doc:`fix temp/berendsen `, and +:doc:`fix langevin `. This means that when this compute is used to calculate the temperature for any of the thermostatting fixes via the :doc:`fix modify temp ` command, the thermostat -will operate only on atoms that are currently in the geometric -region. +will operate only on atoms that are currently in the geometric region. Unlike other compute styles that calculate temperature, this compute does not subtract out degrees-of-freedom due to fixes that constrain motion, such as :doc:`fix shake ` and :doc:`fix rigid `. This is because those degrees of freedom -(e.g. a constrained bond) could apply to sets of atoms that straddle +(e.g., a constrained bond) could apply to sets of atoms that straddle the region boundary, and hence the concept is somewhat ill-defined. -If needed the number of subtracted degrees-of-freedom can be set +If needed the number of subtracted degrees of freedom can be set explicitly using the *extra* option of the :doc:`compute_modify ` command. @@ -85,16 +93,17 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." -The scalar value will be in temperature :doc:`units `. The -vector values will be in energy :doc:`units `. +The scalar value will be in temperature :doc:`units `. +The vector values will be in energy :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_temp_region_eff.rst b/doc/src/compute_temp_region_eff.rst index d6623ec02d..ebfc35cbe6 100644 --- a/doc/src/compute_temp_region_eff.rst +++ b/doc/src/compute_temp_region_eff.rst @@ -6,7 +6,7 @@ compute temp/region/eff command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/region/eff region-ID @@ -26,26 +26,28 @@ Description Define a computation that calculates the temperature of a group of nuclei and electrons in the :doc:`electron force field ` -model, within a geometric region using the electron force field. A -compute of this style can be used by commands that compute a -temperature, e.g. :doc:`thermo_modify `. +model, within a geometric region using the electron force field. +A compute of this style can be used by commands that compute a +temperature (e.g., :doc:`thermo_modify `). The operation of this compute is exactly like that described by the :doc:`compute temp/region ` command, except that the formula for the temperature itself includes the radial electron -velocity contributions, as discussed by the :doc:`compute temp/eff ` command. +velocity contributions, as discussed by the +:doc:`compute temp/eff ` command. Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." The scalar value will be in temperature :doc:`units `. The vector values will be in energy :doc:`units `. @@ -54,12 +56,15 @@ Restrictions """""""""""" This compute is part of the EFF package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. +See the :doc:`Build package ` page for more info. Related commands """""""""""""""" -:doc:`compute temp/region `, :doc:`compute temp/eff `, :doc:`compute pressure ` +:doc:`compute temp/region `, +:doc:`compute temp/eff `, +:doc:`compute pressure ` Default """"""" diff --git a/doc/src/compute_temp_rotate.rst b/doc/src/compute_temp_rotate.rst index a0e2cb14ac..e760a49b00 100644 --- a/doc/src/compute_temp_rotate.rst +++ b/doc/src/compute_temp_rotate.rst @@ -6,7 +6,7 @@ compute temp/rotate command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/rotate @@ -24,36 +24,46 @@ Description """"""""""" Define a computation that calculates the temperature of a group of -atoms, after subtracting out the center-of-mass velocity and angular velocity of the group. -This is useful if the group is expected to have a non-zero net -velocity and/or global rotation motion for some reason. A compute of this style can be used by any -command that computes a temperature, -e.g. :doc:`thermo_modify `, :doc:`fix temp/rescale `, :doc:`fix npt `, etc. +atoms, after subtracting out the center-of-mass velocity and angular velocity +of the group. This is useful if the group is expected to have a non-zero net +velocity and/or global rotation motion for some reason. A compute of this +style can be used by any command that computes a temperature +(e.g., :doc:`thermo_modify `, +:doc:`fix temp/rescale `, :doc:`fix npt `). -After the center-of-mass velocity and angular velocity has been subtracted from each atom, -the temperature is calculated by the formula KE = dim/2 N k T, where -KE = total kinetic energy of the group of atoms (sum of 1/2 m v\^2), -dim = 2 or 3 = dimensionality of the simulation, N = number of atoms -in the group, k = Boltzmann constant, and T = temperature. +After the center-of-mass velocity and angular velocity has been subtracted from +each atom, the temperature is calculated by the formula -A kinetic energy tensor, stored as a 6-element vector, is also -calculated by this compute for use in the computation of a pressure -tensor. The formula for the components of the tensor is the same as -the above formula, except that v\^2 is replaced by vx\*vy for the xy -component, etc. The 6 components of the vector are ordered xx, yy, -zz, xy, xz, yz. +.. math:: + + \text{KE} = \frac{\text{dim}}{2} N k_B T, + +where KE is the total kinetic energy of the group of atoms (sum of +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation, +:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann +constant, and :math:`T` is the absolute temperature. + +A kinetic energy tensor, stored as a six-element vector, is also calculated by +this compute for use in the computation of a pressure tensor. The formula for +the components of the tensor is the same as the above formula, except that +:math:`v^2` is replaced by :math:`v_x v_y` for the :math:`xy` component, and +so on. The six components of the vector are ordered :math:`xx`, :math:`yy`, +:math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the :doc:`compute_modify ` command if this is not the case. -The removal of the center-of-mass velocity and angular velocity by this fix is essentially -computing the temperature after a "bias" has been removed from the +The removal of the center-of-mass velocity and angular velocity by this fix is +essentially computing the temperature after a "bias" has been removed from the velocity of the atoms. If this compute is used with a fix command that performs thermostatting then this bias will be subtracted from each atom, thermostatting of the remaining thermal velocity will be performed, and the bias will be added back in. Thermostatting fixes -that work in this way include :doc:`fix nvt `, :doc:`fix temp/rescale `, :doc:`fix temp/berendsen `, and :doc:`fix langevin `. +that work in this way include :doc:`fix nvt `, +:doc:`fix temp/rescale `, +:doc:`fix temp/berendsen `, and +:doc:`fix langevin `. This compute subtracts out degrees-of-freedom due to fixes that constrain molecular motion, such as :doc:`fix shake ` and @@ -72,11 +82,12 @@ Output info This compute calculates a global scalar (the temperature) and a global vector of length 6 (KE tensor), which can be accessed by indices 1-6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output +vector values from a compute as input. See the +:doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." The scalar value will be in temperature :doc:`units `. The vector values will be in energy :doc:`units `. @@ -85,7 +96,8 @@ Restrictions """""""""""" This compute is part of the EXTRA-COMPUTE package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. +See the :doc:`Build package ` page for more info. Related commands """""""""""""""" diff --git a/doc/src/compute_temp_sphere.rst b/doc/src/compute_temp_sphere.rst index b752719741..3f41837013 100644 --- a/doc/src/compute_temp_sphere.rst +++ b/doc/src/compute_temp_sphere.rst @@ -6,7 +6,7 @@ compute temp/sphere command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/sphere keyword value ... @@ -42,26 +42,27 @@ usual :doc:`compute temp ` command, which assumes point particles with only translational kinetic energy. Both point and finite-size particles can be included in the group. -Point particles do not rotate, so they have only 3 translational -degrees of freedom. For 3d spherical particles, each has 6 degrees of -freedom (3 translational, 3 rotational). For 2d spherical particles, -each has 3 degrees of freedom (2 translational, 1 rotational). +Point particles do not rotate, so they have only three translational +degrees of freedom. For 3d spherical particles, each has six degrees of +freedom (three translational, three rotational). For 2d spherical particles, +each has three degrees of freedom (two translational, one rotational). .. note:: - This choice for degrees of freedom (dof) assumes that all + This choice for degrees of freedom (DOF) assumes that all finite-size spherical particles in your model will freely rotate, - sampling all their rotational dof. It is possible to use a + sampling all their rotational DOF. It is possible to use a combination of interaction potentials and fixes that induce no torque or otherwise constrain some of all of your particles so that this is - not the case. Then there are less dof and you should use the - :doc:`compute_modify extra ` command to adjust the dof + not the case. Then there are less DOF and you should use the + :doc:`compute_modify extra ` command to adjust the DOF accordingly. The translational kinetic energy is computed the same as is described by the :doc:`compute temp ` command. The rotational -kinetic energy is computed as 1/2 I w\^2, where I is the moment of -inertia for a sphere and w is the particle's angular velocity. +kinetic energy is computed as :math:`\frac12 I \omega^2`, where :math:`I` is +the moment of inertia for a sphere and :math:`\omega` is the particle's angular +velocity. .. note:: @@ -69,11 +70,12 @@ inertia for a sphere and w is the particle's angular velocity. spheres, not disks, meaning their moment of inertia will be the same as in 3d. -A kinetic energy tensor, stored as a 6-element vector, is also +A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute. The formula for the components of the -tensor is the same as the above formulas, except that v\^2 and w\^2 are -replaced by vx\*vy and wx\*wy for the xy component. The 6 components of -the vector are ordered xx, yy, zz, xy, xz, yz. +tensor is the same as the above formulas, except that :math:`v^2` and +:math:`\omega^2` are replaced by :math:`v_x v_y` and :math:`\omega_x \omega_y` +for the :math:`xy` component. The six components of the vector are ordered +:math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the @@ -82,7 +84,7 @@ constant for the duration of the run; use the *dynamic* option of the This compute subtracts out translational degrees-of-freedom due to fixes that constrain molecular motion, such as :doc:`fix shake ` and :doc:`fix rigid `. This means the temperature of groups of atoms that include these constraints will be -computed correctly. If needed, the subtracted degrees-of-freedom can +computed correctly. If needed, the subtracted degrees of freedom can be altered using the *extra* option of the :doc:`compute_modify ` command. @@ -98,14 +100,14 @@ For the *bias* keyword, *bias-ID* refers to the ID of a temperature compute that removes a "bias" velocity from each atom. This allows compute temp/sphere to compute its thermal temperature after the translational kinetic energy components have been altered in a -prescribed way, e.g. to remove a flow velocity profile. Thermostats +prescribed way (e.g., to remove a flow velocity profile). Thermostats that use this compute will work with this bias term. See the doc pages for individual computes that calculate a temperature and the doc pages for fixes that perform thermostatting for more details. For the *dof* keyword, a setting of *all* calculates a temperature -that includes both translational and rotational degrees of freedom. A -setting of *rotate* calculates a temperature that includes only +that includes both translational and rotational degrees of freedom. +A setting of *rotate* calculates a temperature that includes only rotational degrees of freedom. ---------- @@ -114,13 +116,14 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 6 (KE tensor), which can be accessed by indices 1-6. +vector of length 6 (KE tensor), which can be accessed by indices 1--6. These values can be used by any command that uses global scalar or -vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output -options. +vector values from a compute as input. +See the :doc:`Howto output ` page for an overview of LAMMPS +output options. -The scalar value calculated by this compute is "intensive". The -vector values are "extensive". +The scalar value calculated by this compute is "intensive." The +vector values are "extensive." The scalar value will be in temperature :doc:`units `. The vector values will be in energy :doc:`units `. diff --git a/doc/src/compute_temp_uef.rst b/doc/src/compute_temp_uef.rst index 782b5b9acb..fc3b7937ed 100644 --- a/doc/src/compute_temp_uef.rst +++ b/doc/src/compute_temp_uef.rst @@ -6,7 +6,7 @@ compute temp/uef command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID temp/uef @@ -38,8 +38,9 @@ documentation for :doc:`compute temp `. 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 ` page for more info. +This fix is part of the UEF package. It is only enabled if LAMMPS was built +with that package. See the :doc:`Build package ` page for more +info. This command can only be used when :doc:`fix nvt/uef ` or :doc:`fix npt/uef ` is active. diff --git a/doc/src/compute_ti.rst b/doc/src/compute_ti.rst index e377042dcf..a32f0d1b18 100644 --- a/doc/src/compute_ti.rst +++ b/doc/src/compute_ti.rst @@ -6,14 +6,14 @@ compute ti command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group ti keyword args ... * ID, group-ID are documented in :doc:`compute ` command * ti = style name of this compute command * one or more attribute/arg pairs may be appended -* keyword = pair style (lj/cut, gauss, born, etc) or *tail* or *kspace* +* keyword = pair style (lj/cut, gauss, born, etc.) or *tail* or *kspace* .. parsed-literal:: @@ -47,81 +47,85 @@ thermodynamic integration. This derivative can be used to infer a free energy difference resulting from an alchemical simulation, as described in :ref:`Eike `. -Typically this compute will be used in conjunction with the :doc:`fix adapt ` command which can perform alchemical +Typically this compute will be used in conjunction with the +:doc:`fix adapt ` command which can perform alchemical transformations by adjusting the strength of an interaction potential as a simulation runs, as defined by one or more :doc:`pair_style ` or :doc:`kspace_style ` commands. This scaling is done via a prefactor on the energy, forces, -virial calculated by the pair or K-Space style. The prefactor is -often a function of a *lambda* parameter which may be adjusted from 0 -to 1 (or vice versa) over the course of a :doc:`run `. The -time-dependent adjustment is what the :doc:`fix adapt ` +virial calculated by the pair or :math:`k`-space style. The prefactor is +often a function of a *lambda* parameter which may be adjusted from 0 to 1 +(or vice versa) over the course of a :doc:`run `. +The time-dependent adjustment is what the :doc:`fix adapt ` command does. Assume that the unscaled energy of a pair_style or kspace_style is -given by U. Then the scaled energy is +given by :math:`U`. Then the scaled energy is -.. parsed-literal:: +.. math:: - Us = f(lambda) U + U_s = f(\lambda) U -where f() is some function of lambda. What this compute calculates is +where :math:`f` is some function of :math:`\lambda`. What this compute +calculates is -.. parsed-literal:: +.. math:: - dUs / d(lambda) = U df(lambda)/dlambda = Us / f(lambda) df(lambda)/dlambda + \frac{dU_s}{d\lambda} = U \frac{df(\lambda)}{d\lambda} + = \frac{U_s}{f(\lambda)} \frac{df(\lambda)}{d\lambda}, -which is the derivative of the system's scaled potential energy Us -with respect to *lambda*\ . +which is the derivative of the system's scaled potential energy :math:`U_s` +with respect to :math:`\lambda`. To perform this calculation, you provide one or more atom types as -*atype*\ . *Atype* can be specified in one of two ways. An explicit -numeric values can be used, as in the first example above. Or a +*atype*\ . The variable *atype* can be specified in one of two ways. +An explicit numeric value can be used, as in the first example above, or a wildcard asterisk can be used in place of or in conjunction with the *atype* argument to select 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 (inclusive). A trailing -asterisk means all types from n to N (inclusive). A middle asterisk +"\*" 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 N (inclusive). A middle asterisk means all types from m to n (inclusive). -You also specify two functions, as :doc:`equal-style variables `. The first is specified as *v_name1*, where -*name1* is the name of the variable, and is f(lambda) in the notation -above. The second is specified as *v_name2*, where *name2* is the -name of the variable, and is df(lambda) / dlambda in the notation -above. I.e. it is the analytic derivative of f() with respect to -lambda. Note that the *name1* variable is also typically given as an +You also specify two functions, as :doc:`equal-style variables `. +The first is specified as *v_name1*, where *name1* is the name of the +variable, and is :math:`f(\lambda)` in the notation above. The second is +specified as *v_name2*, where *name2* is the name of the variable, and is +:math:`df(\lambda)/d\lambda` in the notation above (i.e., it is the analytic +derivative of :math:`f` with respect to :math:`\lambda`). +Note that the *name1* variable is also typically given as an argument to the :doc:`fix adapt ` command. An alchemical simulation may use several pair potentials together, invoked via the :doc:`pair_style hybrid or hybrid/overlay ` -command. The total dUs/dlambda for the overall system is calculated +command. The total :math:`dU_s/d\lambda` for the overall system is calculated as the sum of each contributing term as listed by the keywords in the -compute ti command. Individual pair potentials can be listed, which -will be sub-styles in the hybrid case. You can also include a K-space -term via the *kspace* keyword. You can also include a pairwise +:doc:`compute ti ` command. Individual pair potentials can be +listed, which will be sub-styles in the hybrid case. You can also include a +:math:`k`-space term via the *kspace* keyword. You can also include a pairwise long-range tail correction to the energy via the *tail* keyword. -For each term you can specify a different (or the same) scale factor +For each term, you can specify a different (or the same) scale factor by the two variables that you list. Again, these will typically correspond toe the scale factors applied to these various potentials -and the K-Space contribution via the :doc:`fix adapt ` +and the :math:`k`-space contribution via the :doc:`fix adapt ` command. More details about the exact functional forms for the computation of -du/dl can be found in the paper by :ref:`Eike `. +:math:`du/dl` can be found in the paper by :ref:`Eike `. ---------- Output info """"""""""" -This compute calculates a global scalar, namely dUs/dlambda. This +This compute calculates a global scalar, namely :math:`dU_s/d\lambda`. This value can be used by any command that uses a global scalar value from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "extensive". +The scalar value calculated by this compute is "extensive." The scalar value will be in energy :doc:`units `. @@ -129,7 +133,8 @@ Restrictions """""""""""" This compute is part of the EXTRA-COMPUTE package. It is only enabled if -LAMMPS was built with that package. See the :doc:`Build package ` page for more info. +LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. Related commands """""""""""""""" diff --git a/doc/src/compute_torque_chunk.rst b/doc/src/compute_torque_chunk.rst index 61ecdf0e6e..97c9c127b8 100644 --- a/doc/src/compute_torque_chunk.rst +++ b/doc/src/compute_torque_chunk.rst @@ -6,7 +6,7 @@ compute torque/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID torque/chunk chunkID @@ -27,14 +27,17 @@ Description Define a computation that calculates the torque on multiple chunks of atoms. -In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom ` command, which assigns each atom +In LAMMPS, chunks are collections of atoms defined by a +:doc:`compute chunk/atom ` command, which assigns each atom to a single chunk (or no chunk). The ID for this command is specified as chunkID. For example, a single chunk could be the atoms in a -molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom ` and :doc:`Howto chunk ` +molecule or atoms in a spatial bin. See the +:doc:`compute chunk/atom ` and +:doc:`Howto chunk ` doc pages for details of how chunks can be defined and examples of how they can be used to measure properties of a system. -This compute calculates the 3 components of the torque vector for eqch +This compute calculates the three components of the torque vector for eqch chunk, due to the forces on the individual atoms in the chunk around the center-of-mass of the chunk. The calculation includes all effects due to atoms passing through periodic boundaries. @@ -55,7 +58,8 @@ non-zero chunk IDs. "unwrapped" coordinates. See the Atoms section of the :doc:`read_data ` command for a discussion of image flags and how they are set for each atom. You can reset the image flags - (e.g. to 0) before invoking this compute by using the :doc:`set image ` command. + (e.g., to 0) before invoking this compute by using the + :doc:`set image ` command. The simplest way to output the results of the compute torque/chunk calculation to a file is to use the :doc:`fix ave/time ` @@ -70,14 +74,16 @@ command, for example: Output info """"""""""" -This compute calculates a global array where the number of rows = the -number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom ` command. The number of columns = -3 for the 3 xyz components of the torque for each chunk. These values -can be accessed by any command that uses global array values from a -compute as input. See the :doc:`Howto output ` doc page +This compute calculates a global array where the number of rows is equal to the +number of chunks *Nchunk* as calculated by the specified +:doc:`compute chunk/atom ` command. The number of columns +is three for the :math:`x`, :math:`y`, and :math:`z` components of the torque +for each chunk. These values can be accessed by any command that uses global +array values from a compute as input. +See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The array values are "intensive". The array values will be in +The array values are "intensive." The array values will be in force-distance :doc:`units `. Restrictions diff --git a/doc/src/compute_vacf.rst b/doc/src/compute_vacf.rst index 7b5ea78a3a..c94277f43b 100644 --- a/doc/src/compute_vacf.rst +++ b/doc/src/compute_vacf.rst @@ -6,7 +6,7 @@ compute vacf command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID vacf @@ -29,13 +29,14 @@ function (VACF), averaged over a group of atoms. Each atom's contribution to the VACF is its current velocity vector dotted into its initial velocity vector at the time the compute was specified. -A vector of four quantities is calculated by this compute. The first 3 -elements of the vector are vx \* vx0 (and similarly for the y and z -components), summed and averaged over atoms in the group. Vx is the -current x-component of velocity for the atom, vx0 is the initial -x-component of velocity for the atom. The fourth element of the vector -is the total VACF, i.e. (vx\*vx0 + vy\*vy0 + vz\*vz0), summed and -averaged over atoms in the group. +A vector of four quantities is calculated by this compute. The first three +elements of the vector are :math:`v_x v_{x,0}` (and similar for the +:math:`y` and :math:`z` components), summed and averaged over atoms in the +group, where :math:`v_x` is the current :math:`x`-component of the velocity of +the atom and :math:`v_{x,0}` is the initial :math:`x`-component of the velocity +of the atom. The fourth element of the vector is the total VACF +(i.e., :math:`(v_x v_{x,0} + v_y v_{y,0} + v_z v_{z,0})`), +summed and averaged over atoms in the group. The integral of the VACF versus time is proportional to the diffusion coefficient of the diffusing atoms. This can be computed in the @@ -61,12 +62,12 @@ Output info """"""""""" This compute calculates a global vector of length 4, which can be -accessed by indices 1-4 by any command that uses global vector values +accessed by indices 1--4 by any command that uses global vector values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -The vector values are "intensive". The vector values will be in -velocity\^2 :doc:`units `. +The vector values are "intensive." The vector values will be in +velocity\ :math:`^2` :doc:`units `. Restrictions """""""""""" diff --git a/doc/src/compute_vcm_chunk.rst b/doc/src/compute_vcm_chunk.rst index 190947b087..5579208766 100644 --- a/doc/src/compute_vcm_chunk.rst +++ b/doc/src/compute_vcm_chunk.rst @@ -6,7 +6,7 @@ compute vcm/chunk command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID vcm/chunk chunkID @@ -27,14 +27,15 @@ Description Define a computation that calculates the center-of-mass velocity for multiple chunks of atoms. -In LAMMPS, chunks are collections of atoms defined by a :doc:`compute chunk/atom ` command, which assigns each atom -to a single chunk (or no chunk). The ID for this command is specified -as chunkID. For example, a single chunk could be the atoms in a -molecule or atoms in a spatial bin. See the :doc:`compute chunk/atom ` and :doc:`Howto chunk ` -doc pages for details of how chunks can be defined and examples of how -they can be used to measure properties of a system. +In LAMMPS, chunks are collections of atoms defined by a +:doc:`compute chunk/atom ` command, which assigns each atom +to a single chunk (or no chunk). The ID for this command is specified as +chunkID. For example, a single chunk could be the atoms in a molecule or atoms +in a spatial bin. See the :doc:`compute chunk/atom ` and +:doc:`Howto chunk ` doc pages for details of how chunks can be +defined and examples of how they can be used to measure properties of a system. -This compute calculates the x,y,z components of the center-of-mass +This compute calculates the :math:`(x,y,z)` components of the center-of-mass velocity for each chunk. This is done by summing mass\*velocity for each atom in the chunk and dividing the sum by the total mass of the chunk. @@ -60,19 +61,20 @@ command, for example: Output info """"""""""" -This compute calculates a global array where the number of rows = the -number of chunks *Nchunk* as calculated by the specified :doc:`compute chunk/atom ` command. The number of columns = -3 for the x,y,z center-of-mass velocity coordinates of each chunk. -These values can be accessed by any command that uses global array -values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output -options. +This compute calculates a global array where the number of rows is the +number of chunks *Nchunk* as calculated by the specified +:doc:`compute chunk/atom ` command. The number of +columns is 3 for the :math:`(x,y,z)` center-of-mass velocity coordinates of +each chunk. These values can be accessed by any command that uses global array +values from a compute as input. See the :doc:`Howto output ` +page for an overview of LAMMPS output options. -The array values are "intensive". The array values will be in +The array values are "intensive." The array values will be in velocity :doc:`units `. Restrictions """""""""""" - none +none Related commands """""""""""""""" diff --git a/doc/src/compute_viscosity_cos.rst b/doc/src/compute_viscosity_cos.rst index 2f7a09924c..a3adf3d78b 100644 --- a/doc/src/compute_viscosity_cos.rst +++ b/doc/src/compute_viscosity_cos.rst @@ -7,7 +7,7 @@ Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID viscosity/cos @@ -35,64 +35,69 @@ Description Define a computation that calculates the velocity amplitude of a group of atoms with an cosine-shaped velocity profile and the temperature of them after subtracting out the velocity profile before computing the kinetic energy. -A compute of this style can be used by any command that computes a temperature, -e.g. :doc:`thermo_modify `, :doc:`fix npt `, etc. +A compute of this style can be used by any command that computes a temperature +(e.g., :doc:`thermo_modify `, :doc:`fix npt `). This command together with :doc:`fix_accelerate/cos` enables viscosity calculation with periodic perturbation method, as described by :ref:`Hess`. -An acceleration along the x-direction is applied to the simulation system -by using :doc:`fix_accelerate/cos` command. -The acceleration is a periodic function along the z-direction: +An acceleration along the :math:`x`-direction is applied to the simulation +system by using :doc:`fix_accelerate/cos` command. +The acceleration is a periodic function along the :math:`z`-direction: .. math:: 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. At steady state, the acceleration generates -a velocity profile: +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:: v_{x}(z) = V \cos \left(\frac{2 \pi z}{l_{z}}\right) The generated velocity amplitude :math:`V` is related to the -shear viscosity :math:`\eta` by: +shear viscosity :math:`\eta` by .. math:: - V = \frac{A \rho}{\eta}\left(\frac{l_{z}}{2 \pi}\right)^{2} + 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: +and it can be obtained from ensemble average of the velocity profile via .. 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. +:math:`x`-component velocity, and :math:`z`-coordinate of a particle, +respectively. -After the cosine-shaped collective velocity in :math:`x` direction -has been subtracted for each atom, the temperature is calculated by the formula -KE = dim/2 N k T, where KE = total kinetic energy of the group of -atoms (sum of 1/2 m v\^2), dim = 2 or 3 = dimensionality of the -simulation, N = number of atoms in the group, k = Boltzmann constant, -and T = temperature. +After the cosine-shaped collective velocity in the :math:`x`-direction has been +subtracted for each atom, the temperature is calculated by the formula -A kinetic energy tensor, stored as a 6-element vector, is also +.. math:: + + \text{KE} = \frac{\text{dim}}{2} N k_B T, + +where KE is the total kinetic energy of the group of atoms (sum of +:math:`\frac12 m v^2`), dim = 2 or 3 is the dimensionality of the simulation, +:math:`N` is the number of atoms in the group, :math:`k_B` is the Boltzmann +constant, and :math:`T` is the absolute temperature. + +A kinetic energy tensor, stored as a six-element vector, is also calculated by this compute for use in the computation of a pressure tensor. The formula for the components of the tensor is the same as -the above formula, except that v\^2 is replaced by vx\*vy for the xy -component, etc. The 6 components of the vector are ordered xx, yy, -zz, xy, xz, yz. +the above formula, except that :math:`v^2` is replaced by :math:`v_x v_y` for +the :math:`xy` component, and so on. The six components of the vector are +ordered :math:`xx`, :math:`yy`, :math:`zz`, :math:`xy`, :math:`xz`, :math:`yz`. The number of atoms contributing to the temperature is assumed to be constant for the duration of the run; use the *dynamic* option of the :doc:`compute_modify ` command if this is not the case. -However, in order to get meaningful result, the group ID of this compute should be all. +However, in order to get meaningful result, the group ID of this compute should +be all. The removal of the cosine-shaped velocity component by this command is essentially computing the temperature after a "bias" has been removed @@ -100,18 +105,20 @@ from the velocity of the atoms. If this compute is used with a fix command that performs thermostatting then this bias will be subtracted from each atom, thermostatting of the remaining thermal velocity will be performed, and the bias will be added back in. Thermostatting -fixes that work in this way include :doc:`fix nvt `, :doc:`fix temp/rescale `, :doc:`fix temp/berendsen `, and :doc:`fix langevin `. +fixes that work in this way include :doc:`fix nvt `, +:doc:`fix temp/rescale `, +:doc:`fix temp/berendsen `, and +:doc:`fix langevin `. -This compute subtracts out degrees-of-freedom due to fixes that +This compute subtracts out degrees of freedom due to fixes that constrain molecular motion, such as :doc:`fix shake ` and -:doc:`fix rigid `. This means the temperature of groups of +:doc:`fix rigid `. This means that the temperature of groups of atoms that include these constraints will be computed correctly. If -needed, the subtracted degrees-of-freedom can be altered using the +needed, the subtracted degrees of freedom can be altered using the *extra* option of the :doc:`compute_modify ` command. -See the :doc:`Howto thermostat ` page for a -discussion of different ways to compute temperature and perform -thermostatting. +See the :doc:`Howto thermostat ` page for a discussion of +different ways to compute temperature and perform thermostatting. ---------- @@ -119,28 +126,28 @@ Output info """"""""""" This compute calculates a global scalar (the temperature) and a global -vector of length 7, which can be accessed by indices 1-7. -The first 6 elements of the vector are the KE tensor, -and the 7-th is the cosine-shaped velocity amplitude :math:`V`, +vector of length 7, which can be accessed by indices 1--7. +The first six elements of the vector are the KE tensor, +and the seventh is the cosine-shaped velocity amplitude :math:`V`, which can be used to calculate the reciprocal viscosity, as shown in the example. These values can be used by any command that uses global scalar or vector values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output options. -The scalar value calculated by this compute is "intensive". The -first 6 elements of vector values are "extensive", -and the 7-th element of vector values is "intensive". +The scalar value calculated by this compute is "intensive." The +first six elements of vector values are "extensive," +and the seventh element of vector values is "intensive." -The scalar value will be in temperature :doc:`units `. The -first 6 elements of vector values will be in energy :doc:`units `. -The 7-th element of vector value will be in velocity :doc:`units `. +The scalar value will be in temperature :doc:`units `. +The first six elements of vector values will be in energy :doc:`units `. +The seventh element of vector value will be in velocity :doc:`units `. Restrictions """""""""""" This command is only available when LAMMPS was built with the MISC package. -Since this compute depends on :doc:`fix accelerate/cos ` which can -only work for 3d systems, it cannot be used for 2d systems. +Since this compute depends on :doc:`fix accelerate/cos ` +which can only work for 3d systems, it cannot be used for 2d systems. Related commands """""""""""""""" diff --git a/doc/src/compute_voronoi_atom.rst b/doc/src/compute_voronoi_atom.rst index a84590ff02..e1f8de0667 100644 --- a/doc/src/compute_voronoi_atom.rst +++ b/doc/src/compute_voronoi_atom.rst @@ -6,15 +6,14 @@ compute voronoi/atom command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID voronoi/atom keyword arg ... * ID, group-ID are documented in :doc:`compute ` command * voronoi/atom = style name of this compute command * zero or more keyword/value pairs may be appended -* keyword = *only_group* or *surface* or *radius* or *edge_histo* or *edge_threshold* - or *face_threshold* or *neighbors* or *peratom* +* keyword = *only_group* or *surface* or *radius* or *edge_histo* or *edge_threshold* or *face_threshold* or *neighbors* or *peratom* .. parsed-literal:: @@ -80,7 +79,7 @@ In the example above, a precipitate embedded in a matrix, only atoms at the surface of the precipitate will have non-zero surface area, and only the outward facing facets of the Voronoi cells are counted (the hull of the precipitate). The total surface area of the precipitate -can be obtained by running a "reduce sum" compute on c_2[3] +can be obtained by running a "reduce sum" compute on c_2[3]. If the *radius* keyword is specified with an atom style variable as the argument, a poly-disperse Voronoi tessellation is @@ -149,7 +148,8 @@ with areas greater than the threshold are stored. ---------- -The Voronoi calculation is performed by the freely available `Voro++ package `_, written by Chris Rycroft at UC Berkeley and LBL, +The Voronoi calculation is performed by the freely available +`Voro++ package `_, written by Chris Rycroft at UC Berkeley and LBL, which must be installed on your system when building LAMMPS for use with this compute. See instructions on obtaining and installing the Voro++ software in the src/VORONOI/README file. @@ -169,49 +169,51 @@ Voro++ software in the src/VORONOI/README file. :doc:`pair_style ` interactions. The cutoff can be set explicitly via the :doc:`comm_modify cutoff ` command. The Voronoi cells for atoms adjacent to empty regions will extend into - those regions up to the communication cutoff in x, y, or z. In that - situation, an exterior face is created at the cutoff distance normal - to the x, y, or z direction. For triclinic systems, the exterior face - is parallel to the corresponding reciprocal lattice vector. + those regions up to the communication cutoff in :math:`x`, :math:`y`, or + :math:`z`. In that situation, an exterior face is created at the cutoff + distance normal to the :math:`x`, :math:`y`, or :math:`z` direction. + For triclinic systems, the exterior face is parallel to the corresponding + reciprocal lattice vector. .. note:: The Voro++ package performs its calculation in 3d. This will still work for a 2d LAMMPS simulation, provided all the atoms have the - same z coordinate. The Voronoi cell of each atom will be a columnar - polyhedron with constant cross-sectional area along the z direction + same :math:`z`-coordinate. The Voronoi cell of each atom will be a columnar + polyhedron with constant cross-sectional area along the :math:`z`-direction and two exterior faces at the top and bottom of the simulation box. If - the atoms do not all have the same z coordinate, then the columnar + the atoms do not all have the same :math:`z`-coordinate, then the columnar cells will be accordingly distorted. The cross-sectional area of each - Voronoi cell can be obtained by dividing its volume by the z extent of - the simulation box. Note that you define the z extent of the + Voronoi cell can be obtained by dividing its volume by the :math:`z` extent + of the simulation box. Note that you define the :math:`z` extent of the simulation box for 2d simulations when using the :doc:`create_box ` or :doc:`read_data ` commands. Output info """"""""""" -By default, this compute calculates a per-atom array with 2 +By default, this compute calculates a per-atom array with two columns. In regular dynamic tessellation mode the first column is the Voronoi volume, the second is the neighbor count, as described above (read above for the output data in case the *occupation* keyword is specified). These values can be accessed by any command that uses per-atom values from a compute as input. See the :doc:`Howto output ` page for an overview of LAMMPS output -options. If the *peratom* keyword is set to "no", the per-atom array +options. If the *peratom* keyword is set to "no," the per-atom array is still created, but it is not accessible. If the *edge_histo* keyword is used, then this compute generates a global vector of length *maxedge*\ +1, containing a histogram of the number of edges per face. -If the *neighbors* value is set to yes, then this compute calculates a -local array with 3 columns. There is one row for each face of each +If the *neighbors* value is set to *yes*, then this compute calculates a +local array with three columns. There is one row for each face of each Voronoi cell. .. note:: - Some LAMMPS commands such as the :doc:`compute reduce ` command can accept either a per-atom or - local quantity. If this compute produces both quantities, the command + Some LAMMPS commands such as the :doc:`compute reduce ` + command can accept either a per-atom or local quantity. If this compute + produces both quantities, the command may access the per-atom quantity, even if you want to access the local quantity. This effect can be eliminated by using the *peratom* keyword to turn off the production of the per-atom quantities. For diff --git a/doc/src/compute_xrd.rst b/doc/src/compute_xrd.rst index 480bee6150..39dc78a314 100644 --- a/doc/src/compute_xrd.rst +++ b/doc/src/compute_xrd.rst @@ -6,7 +6,7 @@ compute xrd command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS compute ID group-ID xrd lambda type1 type2 ... typeN keyword value ... @@ -45,30 +45,31 @@ Examples Description """"""""""" -Define a computation that calculates x-ray diffraction intensity as described +Define a computation that calculates X-ray diffraction intensity as described in :ref:`(Coleman) ` on a mesh of reciprocal lattice nodes defined by the entire simulation domain (or manually) using a simulated radiation -of wavelength lambda. +of wavelength *lambda*. -The x-ray diffraction intensity, I, at each reciprocal lattice point, k, -is computed from the structure factor, F, using the equations: +The X-ray diffraction intensity, :math:`I`, at each reciprocal lattice point, +:math:`k`, is computed from the structure factor, :math:`F`, using the +equations: .. math:: - I = & Lp(\theta)\frac{F^{*}F}{N} \\ - F(\mathbf{k}) = & \sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j) \\ - Lp(\theta) = & \frac{1+cos^{2}(2\theta)}{cos(\theta)sin^{2}(\theta)} \\ - \frac{sin(\theta)}{\lambda} = & \frac{\left | \mathbf{k} \right |}{2} + I &= L_p(\theta)\frac{F^{*}F}{N} \\ + F(\mathbf{k}) &= \sum_{j=1}^{N}f_j(\theta)exp(2\pi i \mathbf{k}\cdot \mathbf{r}_j) \\ + L_p(\theta) &= \frac{1+\cos^2(2\theta)}{\cos(\theta)\sin^2(\theta)} \\ + \frac{\sin(\theta)}{\lambda} &= \frac{\left\lVert\mathbf{k}\right\rVert}{2} -Here, K is the location of the reciprocal lattice node, :math:`r_j` is the -position of each atom, :math:`f_j` are atomic scattering factors, *Lp* is the -Lorentz-polarization factor, and :math:`\theta` is the scattering angle of -diffraction. The Lorentz-polarization factor can be turned off using -the optional *LP* keyword. +Here, :math:`\mathbf{k}` is the location of the reciprocal lattice node, +:math:`r_j` is the position of each atom, :math:`f_j` are atomic scattering +factors, *Lp* is the Lorentz-polarization factor, and :math:`\theta` is the +scattering angle of diffraction. The Lorentz-polarization factor can be turned +off using the optional *LP* keyword. Diffraction intensities are calculated on a three-dimensional mesh of -reciprocal lattice nodes. The mesh spacing is defined either (a) -by the entire simulation domain or (b) manually using selected values as +reciprocal lattice nodes. The mesh spacing is defined either (a) by the entire +simulation domain or (b) manually using selected values as shown in the 2D diagram below. .. image:: img/xrd_mesh.jpg @@ -76,29 +77,29 @@ shown in the 2D diagram below. :align: center For a mesh defined by the simulation domain, a rectilinear grid is -constructed with spacing *c*\ \*inv(A) along each reciprocal lattice -axis. Where A are the vectors corresponding to the edges of the -simulation cell. If one or two directions has non-periodic boundary -conditions, then the spacing in these directions is defined from the +constructed with spacing :math:`c A^{-1}` along each reciprocal lattice +axis, where :math:`A` is a matrix containing the vectors corresponding to the +edges of the simulation cell. If one or two directions has non-periodic +boundary conditions, then the spacing in these directions is defined from the average of the (inversed) box lengths with periodic boundary conditions. Meshes defined by the simulation domain must contain at least one periodic boundary. If the *manual* flag is included, the mesh of reciprocal lattice nodes -will defined using the *c* values for the spacing along each +will be defined using the *c* values for the spacing along each reciprocal lattice axis. Note that manual mapping of the reciprocal space mesh is good for comparing diffraction results from multiple -simulations; however it can reduce the likelihood that Bragg -reflections will be satisfied unless small spacing parameters (< 0.05 -Angstrom\^(-1)) are implemented. Meshes with manual spacing do not -require a periodic boundary. +simulations; however, it can reduce the likelihood that Bragg +reflections will be satisfied unless small spacing parameters +(:math:`< 0.05~\mathrm{\mathring{A}}^{-1}`) are implemented. +Meshes with manual spacing do not require a periodic boundary. The limits of the reciprocal lattice mesh are determined by range of -scattering angles explored. The *2Theta* parameters allows the user +scattering angles explored. The *2Theta* parameter allows the user to reduce the scattering angle range to only the region of interest which reduces the cost of the computation. -The atomic scattering factors, fj, accounts for the reduction in +The atomic scattering factor, :math:`f_j`, accounts for the reduction in diffraction intensity due to Compton scattering. Compute xrd uses analytical approximations of the atomic scattering factors that vary for each atom type (type1 type2 ... typeN) and angle of diffraction. @@ -107,8 +108,8 @@ The analytic approximation is computed using the formula .. math:: - f_j\left ( \frac{sin(\theta)}{\lambda} \right )=\sum_{i}^{4} - a_i exp\left ( -b_i \frac{sin^{2}(\theta)}{\lambda^{2}} \right )+c + f_j\left ( \frac{\sin(\theta)}{\lambda} \right )=\sum_{i=1}^{4} + a_i \exp\left ( -b_i \frac{\sin^{2}(\theta)}{\lambda^{2}} \right )+c Coefficients parameterized by :ref:`(Peng) ` are assigned for each atom type designating the chemical symbol and charge of each atom @@ -208,7 +209,7 @@ Output info This compute calculates a global array. The number of rows in the array is the number of reciprocal lattice nodes that are explored -which by the mesh. The global array has 2 columns. +which by the mesh. The global array has two columns. The first column contains the diffraction angle in the units (radians or degrees) provided with the *2Theta* values. The second column contains @@ -218,7 +219,7 @@ The array can be accessed by any command that uses global values from a compute as input. See the :doc:`Howto output ` doc page for an overview of LAMMPS output options. -All array values calculated by this compute are "intensive". +All array values calculated by this compute are "intensive." Restrictions """""""""""" @@ -237,7 +238,7 @@ Related commands Default """"""" -The option defaults are 2Theta = 1 179 (degrees), c = 1 1 1, LP = 1, +The option defaults are *2Theta* = 1 179 (degrees), *c* = 1 1 1, *LP* = 1, no manual flag, no echo flag. ---------- diff --git a/doc/src/create_atoms.rst b/doc/src/create_atoms.rst index 3834fbb71f..489d4fa5d1 100644 --- a/doc/src/create_atoms.rst +++ b/doc/src/create_atoms.rst @@ -95,16 +95,16 @@ typically created via the :doc:`create_box ` command. Before using this command, a lattice must also be defined using the :doc:`lattice ` command, unless you specify the *single* style with units = box or the *random* style. For the remainder of this doc -page, a created atom or molecule is referred to as a "particle". +page, a created atom or molecule is referred to as a "particle." If created particles are individual atoms, they are assigned the specified atom *type*, though this can be altered via the *basis* keyword as discussed below. If molecules are being created, the type of each atom in the created molecule is specified in the file read by the :doc:`molecule ` command, and those values are added to -the specified atom *type*\ . E.g. if *type* = 2, and the file specifies -atom types 1,2,3, then each created molecule will have atom types -3,4,5. +the specified atom *type* (e.g., if *type* = 2 and the file specifies +atom types 1, 2, and 3, then each created molecule will have atom types +3, 4, and 5). For the *box* style, the create_atoms command fills the entire simulation box with particles on the lattice. If your simulation box @@ -204,7 +204,7 @@ all requested *N* particles, a warning will be output. If the *region-ID* argument is specified as NULL, then the randomly created particles will be anywhere in the simulation box. If a -*region-ID* is specified, a geometric volume is filled which is both +*region-ID* is specified, a geometric volume is filled that is both inside the simulation box and is also consistent with the region volume. See the :doc:`region ` command for details. Note that a region can be specified so that its "volume" is either inside @@ -219,7 +219,7 @@ interleaving the create_atoms command with :doc:`lattice ` commands specifying different orientations. When this command is used, care should be taken to insure the -resulting system does not contain particles which are highly +resulting system does not contain particles that are highly overlapped. Such overlaps will cause many interatomic potentials to compute huge energies and forces, leading to bad dynamics. There are several strategies to avoid this problem: @@ -291,7 +291,7 @@ and inserts all molecules at a specified orientation. optional keywords allowed by the :doc:`create_box ` command for extra bonds (angles,etc) or extra special neighbors. This is because by default, the :doc:`create_box ` command sets up a - non-molecular system which does not allow molecules to be added. + non-molecular system that does not allow molecules to be added. ---------- @@ -308,11 +308,11 @@ The *ratio* and *subset* keywords can be used in conjunction with the *box* or *region* styles to limit the total number of particles inserted. The lattice defines a set of *Nlatt* eligible sites for inserting particles, which may be limited by the *region* style or the -*var* and *set* keywords. For the *ratio* keyword only the specified -fraction of them (0 <= *frac* <= 1) will be assigned particles. For -the *subset* keyword only the specified *Nsubset* of them will be +*var* and *set* keywords. For the *ratio* keyword, only the specified +fraction of them (:math:`0 \le f \le 1`) will be assigned particles. +For the *subset* keyword only the specified *Nsubset* of them will be assigned particles. In both cases the assigned lattice sites are -chosen randomly. An iterative algorithm is used which insures the +chosen randomly. An iterative algorithm is used that insures the correct number of particles are inserted, in a perfectly random fashion. Which lattice sites are selected will change with the number of processors used. @@ -327,23 +327,23 @@ The *var* and *set* keywords can be used together to provide a criterion for accepting or rejecting the addition of an individual atom, based on its coordinates. They apply to all styles except *single*. The *name* specified for the *var* keyword is the name of -an :doc:`equal-style variable ` which should evaluate to a -zero or non-zero value based on one or two or three variables which -will store the x, y, or z coordinates of an atom (one variable per +an :doc:`equal-style variable ` that should evaluate to a +zero or non-zero value based on one or two or three variables that +will store the *x*, *y*, or *z* coordinates of an atom (one variable per coordinate). If used, these other variables must be :doc:`internal-style variables ` defined in the input script; their initial numeric value can be anything. They must be internal-style variables, because this command resets their values directly. The *set* keyword is used to identify the names of these -other variables, one variable for the x-coordinate of a created atom, -one for y, and one for z. +other variables, one variable for the *x*-coordinate of a created atom, +one for *y*, and one for *z*. .. figure:: img/sinusoid.jpg :figwidth: 50% :align: right :target: _images/sinusoid.jpg -When an atom is created, its x,y,z coordinates become the values for +When an atom is created, its :math:`(x,y,z)` coordinates become the values for any *set* variable that is defined. The *var* variable is then evaluated. If the returned value is 0.0, the atom is not created. If it is non-zero, the atom is created. @@ -352,8 +352,8 @@ As an example, these commands can be used in a 2d simulation, to create a sinusoidal surface. Note that the surface is "rough" due to individual lattice points being "above" or "below" the mathematical expression for the sinusoidal curve. If a finer lattice were used, -the sinusoid would appear to be "smoother". Also note the use of the -"xlat" and "ylat" :doc:`thermo_style ` keywords which +the sinusoid would appear to be "smoother." Also note the use of the +"xlat" and "ylat" :doc:`thermo_style ` keywords, which converts lattice spacings to distance. .. only:: html @@ -379,7 +379,7 @@ converts lattice spacings to distance. The *rotate* keyword allows specification of the orientation at which molecules are inserted. The axis of rotation is -determined by the rotation vector (Rx,Ry,Rz) that goes through the +determined by the rotation vector :math:`(R_x,R_y,R_z)` that goes through the insertion point. The specified *theta* determines the angle of rotation around that axis. Note that the direction of rotation for the atoms around the rotation axis is consistent with the right-hand @@ -388,7 +388,7 @@ wrap around the axis in the direction of rotation. The *radscale* keyword only applies to the *mesh* style and adjusts the radius of created particles (see above), provided this is supported by -the atom style. Its value is a prefactor (must be > 0.0, default is +the atom style. Its value is a prefactor (must be :math:`>` 0.0, default is 1.0) that is applied to the atom radius inferred from the size of the individual triangles in the triangle mesh that the particle corresponds to. @@ -406,12 +406,12 @@ non-overlapping criterion. .. note:: - Checking for overlaps is a costly O(N(N+M)) operation for inserting - *N* new particles into a system with *M* existing particles. This - is because distances to all *M* existing particles are computed for + Checking for overlaps is a costly :math:`\mathcal{O}(N(N+M))` operation for + inserting *N* new particles into a system with *M* existing particles. + This is because distances to all *M* existing particles are computed for each new particle that is added. Thus the intended use of this keyword is to add relatively small numbers of particles to systems - which remain at a relatively low density even after the new + that remain at a relatively low density even after the new particles are created. Careful use of the *maxtry* keyword in combination with *overlap* is recommended. See the discussion above about systems with overlapped particles for alternate @@ -422,7 +422,7 @@ the number of attempts to generate valid coordinates for a single new particle that satisfy all requirements imposed by the *region*, *var*, and *overlap* keywords. The default is 10 attempts per particle before the loop over the requested *N* particles advances to the next -particle. Note that if insertion success is unlikely (e.g. inserting +particle. Note that if insertion success is unlikely (e.g., inserting new particles into a dense system using the *overlap* keyword), setting the *maxtry* keyword to a large value may result in this command running for a long time. @@ -447,7 +447,7 @@ Here is an example for the *random* style using these commands to produce a system as shown in the image with 1520 particles (out of 2000 requested) that are moderately dense and which have no overlaps sufficient to prevent the LJ pair_style from running properly (because -the overlap criterion = 1.0). The create_atoms command ran for 0.3 s +the overlap criterion is 1.0). The create_atoms command ran for 0.3 s on a single CPU core. .. only:: html @@ -460,9 +460,9 @@ The *units* keyword determines the meaning of the distance units used to specify the coordinates of the one particle created by the *single* style, or the overlap distance *Doverlap* by the *overlap* keyword. A *box* value selects standard distance units as defined by the -:doc:`units ` command, e.g. Angstroms for units = real or -metal. A *lattice* value means the distance units are in lattice -spacings. +:doc:`units ` command (e.g., :math:`\mathrm{\mathring{A}}` for +units = *real* or *metal*\ . A *lattice* value means the distance units are in +lattice spacings. ---------- @@ -471,15 +471,15 @@ collection of created atoms are assigned consecutive IDs that start immediately following the largest atom ID existing before the create_atoms command was invoked. This is done by the processor's communicating the number of atoms they each own, the first processor -numbering its atoms from 1 to N1, the second processor from N1+1 to -N2, etc. Where N1 = number of atoms owned by the first processor, N2 -= number owned by the second processor, etc. Thus when the same -simulation is performed on different numbers of processors, there is -no guarantee a particular created atom will be assigned the same ID in -both simulations. If molecules are being created, molecule IDs are -assigned to created molecules in a similar fashion. +numbering its atoms from :math:`1` to :math:`N_1`, the second processor from +:math:`N_1+1` to :math:`N_2`, and so on, where :math:`N_1` is the number of +atoms owned by the first processor, :math:`N_2` is the number owned by the +second processor, and so forth. Thus, when the same simulation is performed on +different numbers of processors, there is no guarantee a particular created +atom will be assigned the same ID in both simulations. If molecules are being +created, molecule IDs are assigned to created molecules in a similar fashion. -Aside from their ID, atom type, and xyz position, other properties of +Aside from their ID, atom type, and :math:`xyz` position, other properties of created atoms are set to default values, depending on which quantities are defined by the chosen :doc:`atom style `. See the :doc:`atom style ` command for more details. See the @@ -500,17 +500,17 @@ how to change these values. If molecules are being created, these defaults can be overridden by values specified in the file read by the :doc:`molecule ` -command. E.g. the file typically defines bonds (angles,etc) between +command. That is, the file typically defines bonds (angles, etc.) between atoms in the molecule, and can optionally define charges on each atom. Note that the *sphere* atom style sets the default particle diameter to 1.0 as well as the density. This means the mass for the particle is not -1.0, but is PI/6 \* diameter\^3 = 0.5236. When using the *mesh* style, -the particle diameter is adjusted from the size of the individual -triangles in the triangle mesh. +1.0, but is :math:`\frac{\pi}{6} d^3 = 0.5236`, where :math:`d` is the +diameter. When using the *mesh* style, the particle diameter is adjusted from +the size of the individual triangles in the triangle mesh. Note that the *ellipsoid* atom style sets the default particle shape -to (0.0 0.0 0.0) and the density to 1.0 which means it is a point +to (0.0 0.0 0.0) and the density to 1.0, which means it is a point particle, not an ellipsoid, and has a mass of 1.0. Note that the *peri* style sets the default volume and density to 1.0 @@ -533,8 +533,9 @@ the z-direction for a 2d model. Related commands """""""""""""""" -:doc:`lattice `, :doc:`region `, :doc:`create_box `, -:doc:`read_data `, :doc:`read_restart ` +:doc:`lattice `, :doc:`region `, +:doc:`create_box `, :doc:`read_data `, +:doc:`read_restart ` Default """"""" diff --git a/doc/src/create_bonds.rst b/doc/src/create_bonds.rst index 1f468dd42a..b42d55b246 100644 --- a/doc/src/create_bonds.rst +++ b/doc/src/create_bonds.rst @@ -67,20 +67,20 @@ the :doc:`bond_style `, :doc:`bond_coeff `, :doc:`dihedral_coeff `, :doc:`improper_style `, :doc:`improper_coeff ` commands. -The *many* style is useful for adding bonds to a system, e.g. between -nearest neighbors in a lattice of atoms, without having to enumerate +The *many* style is useful for adding bonds to a system (e.g., between +nearest neighbors in a lattice of atoms) without having to enumerate all the bonds in the data file read by the :doc:`read_data ` command. -The *single* styles are useful for adding bonds, angles, dihedrals, impropers -to a system incrementally, then continuing a simulation. +The *single* styles are useful for adding bonds, angles, dihedrals, and +impropers to a system incrementally, then continuing a simulation. -Note that this command does not auto-create any angle, dihedral or improper -interactions when a bond is added. Nor does it auto-create any bonds -when an angle, dihedral or improper is added. Or auto-create any angles when a -dihedral or improper is added. Thus the flexibility of this command is limited. -It can be used several times to create different types of bond at -different distances. But it cannot typically auto-create all the +Note that this command does not auto-create any angle, dihedral, or improper +interactions when a bond is added, nor does it auto-create any bonds +when an angle, dihedral, or improper is added. It also will not auto-create +any angles when a dihedral or improper is added. Thus, the flexibility of this +command is limited. It can be used several times to create different types of +bond at different distances, but it cannot typically auto-create all the bonds or angles or dihedrals or impropers that would normally be defined in a data file for a complex system of molecules. @@ -88,36 +88,37 @@ data file for a complex system of molecules. If the system has no bonds (angles, dihedrals, impropers) to begin with, or if more bonds per atom are being added than currently exist, then you - must insure that the number of bond types and the maximum number of - bonds per atom are set to large enough values. And similarly for - angles, dihedrals and impropers. Otherwise an error may occur when too many + must ensure that the number of bond types and the maximum number of + bonds per atom are set to large enough values, and similarly for + angles, dihedrals, and impropers, otherwise an error may occur when too many bonds (angles, dihedrals, impropers) are added to an atom. If the :doc:`read_data ` command is used to define the system, these parameters can be set via the "bond types" and "extra bond per atom" fields in the header section of the data file. If the :doc:`create_box ` command is used to define the system, - these 2 parameters can be set via its optional "bond/types" and - "extra/bond/per/atom" arguments. And similarly for angles, dihedrals and - impropers. See the doc pages for these 2 commands for details. + these two parameters can be set via its optional *bond/types* and + *extra/bond/per/atom* arguments, and similarly for angles, dihedrals, and + impropers. See the doc pages for these two commands for details. ---------- -The *many* style will create bonds between pairs of atoms I,J where I -is in one of the two specified groups, and J is in the other. The two -groups can be the same, e.g. group "all". The created bonds will be -of bond type *btype*, where *btype* must be a value between 1 and the +The *many* style will create bonds between pairs of atoms :math:`I,J`, +where :math:`I` is in one of the two specified groups and :math:`J` is in the +other. The two groups can be the same (e.g., group "all"). The created bonds +will be of bond type *btype*, where *btype* must be a value between 1 and the number of bond types defined. -For a bond to be created, an I,J pair of atoms must be a distance D -apart such that *rmin* <= D <= *rmax*\ . +For a bond to be created, an :math:`I,J` pair of atoms must be a distance +:math:`D` apart such that :math:`r_\text{min} \le D \le r_\text{max}`. The following settings must have been made in an input script before this style is used: -* special_bonds weight for 1-2 interactions must be 0.0 +* special_bonds weight for 1--2 interactions must be 0.0 * a :doc:`pair_style ` must be defined * no :doc:`kspace_style ` defined -* minimum :doc:`pair_style ` cutoff + :doc:`neighbor ` skin >= *rmax* +* minimum :doc:`pair_style ` cutoff + :doc:`neighbor ` + skin :math:`\ge r_\text{max}` These settings are required so that a neighbor list can be created to search for nearby atoms. Pairs of atoms that are already bonded @@ -127,12 +128,12 @@ a distance that encompasses the *rmax* for new bonds to create. .. note:: - If you want to create bonds between pairs of 1-3 or 1-4 atoms in + If you want to create bonds between pairs of 1--3 or 1--4 atoms in the current bond topology, then you need to use :doc:`special_bonds lj 0 1 1 ` to insure those pairs appear in the neighbor list. They will not appear with the default special_bonds - settings which are zero for 1-2, 1-3, and 1-4 atoms. 1-3 or 1-4 - atoms are those which are 2 hops or 3 hops apart in the bond + settings, which are zero for 1--2, 1--3, and 1--4 atoms. 1--3 or 1--4 + atoms are those which are two hops or three hops apart in the bond topology. An additional requirement for this style is that your system must be @@ -145,7 +146,7 @@ neighbor list requires initialization and setup of a simulation, similar to what a :doc:`run ` command would require. Note that you can change any of these settings after this command -executes, e.g. if you wish to use long-range Coulombic interactions +executes (e.g., if you wish to use long-range Coulombic interactions) via the :doc:`kspace_style ` command for your subsequent simulation. @@ -158,8 +159,8 @@ between 1 and the number of bond types defined. The *single/angle* style creates a single angle of type *atype* between three atoms with IDs *aatom1*, *aatom2*, and *aatom3*\ . The ordering of the atoms is the same as in the *Angles* section of a data -file read by the :doc:`read_data ` command. I.e. the 3 atoms are -ordered linearly within the angle; the central atom is *aatom2*\ . +file read by the :doc:`read_data ` command (i.e., the three atoms +are ordered linearly within the angle; the central atom is *aatom2*). *Atype* must be a value between 1 and the number of angle types defined. @@ -180,14 +181,14 @@ the number of improper types defined. ---------- The keyword *special* controls whether an internal list of special -bonds is created after one or more bonds, or a single angle, dihedral or +bonds is created after one or more bonds, or a single angle, dihedral, or improper is added to the system. The default value is *yes*\ . A value of *no* cannot be used with the *many* style. This is an expensive operation since the bond topology for the system -must be walked to find all 1-2, 1-3, 1-4 interactions to store in an +must be walked to find all 1--2, 1--3, and 1--4 interactions to store in an internal list, which is used when pairwise interactions are weighted; see the :doc:`special_bonds ` command for details. @@ -204,10 +205,10 @@ bond (or angle, or dihedral, or improper) is added: create_bonds single/bond 5 17 386 special no create_bonds single/bond 4 112 183 special yes -Note that you MUST insure the internal list is re-built after the last -bond (angle, dihedral, improper) is added, before performing a simulation. -Otherwise pairwise interactions will not be properly excluded or -weighted. LAMMPS does NOT check that you have done this correctly. +Note that you **must** ensure the internal list is rebuilt after the last +bond (angle, dihedral, improper) is added, *before* performing a simulation. +Otherwise, pairwise interactions will not be properly excluded or +weighted. LAMMPS does **not** check that you have done this correctly. ---------- diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst index aa01be43cd..889a57605d 100644 --- a/doc/src/create_box.rst +++ b/doc/src/create_box.rst @@ -50,28 +50,33 @@ The argument N is the number of atom types that will be used in the simulation. If the region is not of style *prism*, then LAMMPS encloses the region -(block, sphere, etc) with an axis-aligned orthogonal bounding box +(block, sphere, etc.) with an axis-aligned orthogonal bounding box which becomes the simulation domain. If the region is of style *prism*, LAMMPS creates a non-orthogonal simulation domain shaped as a parallelepiped with triclinic symmetry. As defined by the :doc:`region prism ` command, the -parallelepiped has its "origin" at (xlo,ylo,zlo) and is defined by 3 -edge vectors starting from the origin given by A = (xhi-xlo,0,0); B = -(xy,yhi-ylo,0); C = (xz,yz,zhi-zlo). *Xy,xz,yz* can be 0.0 or +parallelepiped has its "origin" at (xlo,ylo,zlo) and is defined by three +edge vectors starting from the origin given by +:math:`\vec a = (x_\text{hi}-x_\text{lo},0,0)`; +:math:`\vec b = (xy,y_\text{hi}-y_\text{lo},0)`; and +:math:`\vec c = (xz,yz,z_\text{hi}-z_\text{lo})`. +The parameters *xy*\ , *xz*\ , and *yz* can be 0.0 or positive or negative values and are called "tilt factors" because they are the amount of displacement applied to faces of an originally orthogonal box to transform it into the parallelepiped. By default, a *prism* region used with the create_box command must -have tilt factors (xy,xz,yz) that do not skew the box more than half -the distance of the parallel box length. For example, if xlo = 2 and -xhi = 12, then the x box length is 10 and the xy tilt factor must be -between -5 and 5. Similarly, both xz and yz must be between --(xhi-xlo)/2 and +(yhi-ylo)/2. Note that this is not a limitation, -since if the maximum tilt factor is 5 (as in this example), then -configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all -geometrically equivalent. If you wish to define a box with tilt +have tilt factors :math:`(xy,xz,yz)` that do not skew the box more than half +the distance of the parallel box length. For example, if +:math:`x_\text{lo} = 2` and :math:`x_\text{hi} = 12`, then the :math:`x` +box length is 10 and the :math:`xy` tilt factor must be between :math:`-5` and +:math:`5`. Similarly, both :math:`xz` and :math:`yz` must be between +:math:`-(x_\text{hi}-x_\text{lo})/2` and :math:`+(y_\text{hi}-y_\text{lo})/2`. +Note that this is not a limitation, since if the maximum tilt factor is 5 (as +in this example), then configurations with tilt :math:`= \dots, -15`, +:math:`-5`, :math:`5`, :math:`15`, :math:`25, \dots` +are all geometrically equivalent. If you wish to define a box with tilt factors that exceed these limits, you can use the :doc:`box tilt ` command, with a setting of *large*\ ; a setting of *small* is the default. @@ -81,18 +86,19 @@ geometric description of triclinic boxes, as defined by LAMMPS, and how to transform these parameters to and from other commonly used triclinic representations. -When a prism region is used, the simulation domain should normally be -periodic in the dimension that the tilt is applied to, which is given -by the second dimension of the tilt factor (e.g. y for xy tilt). This -is so that pairs of atoms interacting across that boundary will have -one of them shifted by the tilt factor. Periodicity is set by the -:doc:`boundary ` command. For example, if the xy tilt factor -is non-zero, then the y dimension should be periodic. Similarly, the -z dimension should be periodic if xz or yz is non-zero. LAMMPS does -not require this periodicity, but you may lose atoms if this is not +When a prism region is used, the simulation domain should normally be periodic +in the dimension that the tilt is applied to, which is given by the second +dimension of the tilt factor (e.g., :math:`y` for :math:`xy` tilt). This is so +that pairs of atoms interacting across that boundary will have one of them +shifted by the tilt factor. Periodicity is set by the +:doc:`boundary ` command. For example, if the :math:`xy` tilt factor +is non-zero, then the :math:`y` dimension should be periodic. Similarly, the +:math:`z` dimension should be periodic if :math:`xz` or :math:`yz` is non-zero. +LAMMPS does not require this periodicity, but you may lose atoms if this is not the case. -Also note that if your simulation will tilt the box, e.g. via the :doc:`fix deform ` command, the simulation box must be setup to +Note that if your simulation will tilt the box (e.g., via the +:doc:`fix deform ` command), the simulation box must be set up to be triclinic, even if the tilt factors are initially 0.0. You can also change an orthogonal box to a triclinic box or vice versa by using the :doc:`change box ` command with its *ortho* and @@ -103,11 +109,11 @@ using the :doc:`change box ` command with its *ortho* and If the system is non-periodic (in a dimension), then you should not make the lo/hi box dimensions (as defined in your :doc:`region ` command) radically smaller/larger than the extent - of the atoms you eventually plan to create, e.g. via the - :doc:`create_atoms ` command. For example, if your atoms - extend from 0 to 50, you should not specify the box bounds as -10000 - and 10000. This is because as described above, LAMMPS uses the - specified box size to layout the 3d grid of processors. A huge + of the atoms you eventually plan to create (e.g., via the + :doc:`create_atoms ` command). For example, if your atoms + extend from 0 to 50, you should not specify the box bounds as :math:`-10000` + and :math:`10000`. This is because as described above, LAMMPS uses the + specified box size to lay out the 3d grid of processors. A huge (mostly empty) box will be sub-optimal for performance when using "fixed" boundary conditions (see the :doc:`boundary ` command). When using "shrink-wrap" boundary conditions (see the @@ -119,23 +125,25 @@ using the :doc:`change box ` command with its *ortho* and The optional keywords can be used to create a system that allows for bond (angle, dihedral, improper) interactions, or for molecules with -special 1-2,1-3,1-4 neighbors to be added later. These optional +special 1--2, 1--3, or 1--4 neighbors to be added later. These optional keywords serve the same purpose as the analogous keywords that can be used in a data file which are recognized by the :doc:`read_data ` command when it sets up a system. Note that if these keywords are not used, then the create_box command creates an atomic (non-molecular) simulation that does not allow bonds -between pairs of atoms to be defined, or a :doc:`bond potential ` to be specified, or for molecules with +between pairs of atoms to be defined, or a +:doc:`bond potential ` to be specified, or for molecules with special neighbors to be added to the system by commands such as :doc:`create_atoms mol `, :doc:`fix deposit ` or :doc:`fix pour `. As an example, see the examples/deposit/in.deposit.molecule script, which deposits molecules onto a substrate. Initially there are no -molecules in the system, but they are added later by the :doc:`fix deposit ` command. The create_box command in the +molecules in the system, but they are added later by the +:doc:`fix deposit ` command. The create_box command in the script uses the bond/types and extra/bond/per/atom keywords to allow -this. If the added molecule contained more than 1 special bond +this. If the added molecule contained more than one special bond (allowed by default), an extra/special/per/atom keyword would also need to be specified. diff --git a/doc/src/delete_atoms.rst b/doc/src/delete_atoms.rst index f70570c040..749fc298b9 100644 --- a/doc/src/delete_atoms.rst +++ b/doc/src/delete_atoms.rst @@ -62,7 +62,7 @@ Description Delete the specified atoms. This command can be used, for example, to carve out voids from a block of material or to delete created atoms -that are too close to each other (e.g. at a grain boundary). +that are too close to each other (e.g., at a grain boundary). For style *group*, all atoms belonging to the group are deleted. @@ -78,7 +78,7 @@ first group specified and the other atom is in the second group are considered. The atom that is in the first group is the one that is deleted. -Note that it is OK for the two group IDs to be the same (e.g. group +Note that it is OK for the two group IDs to be the same (e.g., group *all*\ ), or for some atoms to be members of both groups. In these cases, either atom in the pair may be deleted. Also note that if there are atoms which are members of both groups, the only guarantee @@ -147,7 +147,7 @@ interactions, is one where the topology of the interactions is typically defined in the data file read by the :doc:`read_data ` command, and where the interactions themselves are defined with the :doc:`bond_style `, :doc:`angle_style -`, etc commands. If you delete atoms from such a system, +`, etc. commands. If you delete atoms from such a system, you must be careful not to end up with bonded interactions that are stored by remaining atoms but which include deleted atoms. This will cause LAMMPS to generate a "missing atoms" error when the bonded @@ -158,7 +158,7 @@ It the *bond* keyword is set to *yes* then any bond or angle or dihedral or improper interaction that includes a deleted atom is also removed from the lists of such interactions stored by non-deleted atoms. Note that simply deleting interactions due to dangling bonds -(e.g. at a surface) may result in a inaccurate or invalid model for +(e.g., at a surface) may result in a inaccurate or invalid model for the remaining atoms. It the *mol* keyword is set to *yes*, then for every atom that is @@ -169,7 +169,7 @@ part of molecules. .. note:: - The molecule deletion operation in invoked after all individual + The molecule deletion operation is invoked after all individual atoms have been deleted using the rules described above for each style. This means additional atoms may be deleted that are not in the group or region, that are not required by the overlap cutoff @@ -182,17 +182,17 @@ Restrictions The *overlap* styles requires inter-processor communication to acquire ghost atoms and build a neighbor list. This means that your system must be ready to perform a simulation before using this command (force -fields setup, atom masses set, etc). Since a neighbor list is used to +fields setup, atom masses set, etc.). Since a neighbor list is used to find overlapping atom pairs, it also means that you must define a :doc:`pair style ` with the minimum force cutoff distance between any pair of atoms types (plus the :doc:`neighbor ` -skin) >= the specified overlap cutoff. +skin) :math:`\ge` the specified overlap cutoff. If the :doc:`special_bonds ` command is used with a -setting of 0, then a pair of bonded atoms (1-2, 1-3, or 1-4) will not +setting of 0, then a pair of bonded atoms (1--2, 1--3, or 1--4) will not appear in the neighbor list, and thus will not be considered for -deletion by the *overlap* styles. You probably don't want to be -deleting one atom in a bonded pair anyway. +deletion by the *overlap* styles. You probably do not want to +delete one atom in a bonded pair anyway. The *bond yes* option cannot be used with molecular systems defined using molecule template files via the :doc:`molecule ` and diff --git a/doc/src/delete_bonds.rst b/doc/src/delete_bonds.rst index 5603214b2f..ac2ffb3452 100644 --- a/doc/src/delete_bonds.rst +++ b/doc/src/delete_bonds.rst @@ -39,8 +39,8 @@ Examples Description """"""""""" -Turn off (or on) molecular topology interactions, i.e. bonds, angles, -dihedrals, impropers. This command is useful for deleting +Turn off (or on) molecular topology interactions (i.e., bonds, angles, +dihedrals, and/or impropers). This command is useful for deleting interactions that have been previously turned off by bond-breaking potentials. It is also useful for turning off topology interactions between frozen or rigid atoms. Pairwise interactions can be turned @@ -54,15 +54,15 @@ keyword to change the behavior. Several of the styles (\ *atom*, *bond*, *angle*, *dihedral*, *improper*\ ) take a *type* as an argument. The specified *type* should -be an integer from 0 to N, where N is the number of relevant types -(atom types, bond types, etc). A value of 0 is only relevant for +be an integer from 0 to :math:`N`, where :math:`N` is the number of relevant +types (atom types, bond types, etc.). A value of 0 is only relevant for style *bond*\ ; see details below. In all cases, a wildcard asterisk can be used in place of or in conjunction with the *type* argument to -specify a range of types. This takes the form "\*" or "\*n" or "n\*" or -"m\*n". If N = the number of types, then an asterisk with no numeric -values means all types from 0 to N. A leading asterisk means all +specify a range of types. This takes the form "\*" or "\*n" or "m\*" or +"m\*n". If :math:`N` is the number of types, then an asterisk with no numeric +values means all types from 0 to :math:`N`. A leading asterisk means all types from 0 to n (inclusive). A trailing asterisk means all types -from n to N (inclusive). A middle asterisk means all types from m to +from m to N (inclusive). A middle asterisk means all types from m to n (inclusive). Note that it is fine to include a type of 0 for non-bond styles; it will simply be ignored. @@ -79,7 +79,8 @@ must also be of the specified type. Styles *angle*, *dihedral*, and For style *bond*, you can set the type to 0 to delete bonds that have been previously broken by a bond-breaking potential (which sets the -bond type to 0 when a bond is broken); e.g. see the :doc:`bond_style quartic ` command. +bond type to 0 when a bond is broken); for example, see the +:doc:`bond_style quartic ` command. For style *stats* no interactions are turned off (or on); the status of all interactions in the specified group is simply reported. This @@ -88,19 +89,19 @@ bond-breaking potential during a previous run. The default behavior of the delete_bonds command is to turn off interactions by toggling their type to a negative value, but not to -permanently remove the interaction. E.g. a bond_type of 2 is set to --2. The neighbor list creation routines will not include such an +permanently remove the interaction. For example, a bond_type of 2 is set to +:math:`-2.` The neighbor list creation routines will not include such an interaction in their interaction lists. The default is also to not -alter the list of 1-2, 1-3, 1-4 neighbors computed by the +alter the list of 1--2, 1--3, or 1--4 neighbors computed by the :doc:`special_bonds ` command and used to weight pairwise force and energy calculations. This means that pairwise computations -will proceed as if the bond (or angle, etc) were still turned on. +will proceed as if the bond (or angle, etc.) were still turned on. Several keywords can be appended to the argument list to alter the default behaviors. The *any* keyword changes the requirement that all atoms in the bond -(angle, etc) must be in the specified group in order to turn-off the +(angle, etc) must be in the specified group in order to turn off the interaction. Instead, if any of the atoms in the interaction are in the specified group, it will be turned off (or on if the *undo* keyword is used). @@ -109,42 +110,43 @@ The *undo* keyword inverts the delete_bonds command so that the specified bonds, angles, etc are turned on if they are currently turned off. This means a negative value is toggled to positive. For example, for style *angle*, if *type* is specified as 2, then all -angles with current type = -2, are reset to type = 2. Note that the -:doc:`fix shake ` command also sets bond and angle types -negative, so this option should not be used on those interactions. +angles with current type = :math:`-2` are reset to type = :math:`2`. +Note that the :doc:`fix shake ` command also sets bond and angle +types negative, so this option should not be used on those interactions. The *remove* keyword is invoked at the end of the delete_bonds -operation. It causes turned-off bonds (angles, etc) to be removed +operation. It causes turned-off bonds (angles, etc.) to be removed from each atom's data structure and then adjusts the global bond -(angle, etc) counts accordingly. Removal is a permanent change; +(angle, etc.) counts accordingly. Removal is a permanent change; removed bonds cannot be turned back on via the *undo* keyword. -Removal does not alter the pairwise 1-2, 1-3, 1-4 weighting list. +Removal does not alter the pairwise 1--2, 1--3, or 1--4 weighting list. The *special* keyword is invoked at the end of the delete_bonds -operation, after (optional) removal. It re-computes the pairwise 1-2, -1-3, 1-4 weighting list. The weighting list computation treats +operation, after (optional) removal. It re-computes the pairwise 1--2, +1--3, 1--4 weighting list. The weighting list computation treats turned-off bonds the same as turned-on. Thus, turned-off bonds must be removed if you wish to change the weighting list. Note that the choice of *remove* and *special* options affects how -1-2, 1-3, 1-4 pairwise interactions will be computed across bonds that +1--2, 1--3, 1--4 pairwise interactions will be computed across bonds that have been modified by the delete_bonds command. Restrictions """""""""""" This command requires inter-processor communication to acquire ghost -atoms, to coordinate the deleting of bonds, angles, etc between atoms +atoms, to coordinate the deleting of bonds, angles, etc. between atoms shared by multiple processors. This means that your system must be ready to perform a simulation before using this command (force fields -setup, atom masses set, etc). Just as would be needed to run +setup, atom masses set, etc.). Just as would be needed to run dynamics, the force field you define should define a cutoff -(e.g. through a :doc:`pair_style ` command) which is long +(e.g., through a :doc:`pair_style ` command) which is long enough for a processor to acquire the ghost atoms its needs to compute -bond, angle, etc interactions. +bond, angle, etc. interactions. -If deleted bonds (angles, etc) are removed but the 1-2, 1-3, 1-4 -weighting list is not re-computed, this can cause a later :doc:`fix shake ` command to fail due to an atom's bonds being +If deleted bonds (or angles, etc.) are removed but the 1--2, 1--3, and 1--4 +weighting list is not recomputed, this can cause a later +:doc:`fix shake ` command to fail due to an atom's bonds being inconsistent with the weighting list. This should only happen if the group used in the fix command includes both atoms in the bond, in which case you probably should be recomputing the weighting list. diff --git a/doc/src/dielectric.rst b/doc/src/dielectric.rst index bd4f4dff56..09bd9ef1cf 100644 --- a/doc/src/dielectric.rst +++ b/doc/src/dielectric.rst @@ -6,7 +6,7 @@ dielectric command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dielectric value @@ -25,9 +25,9 @@ Description Set the dielectric constant for Coulombic interactions (pairwise and long-range) to this value. The constant is unitless, since it is used to reduce the strength of the interactions. The value is used in the -denominator of the formulas for Coulombic interactions - e.g. a value +denominator of the formulas for Coulombic interactions (e.g., a value of 4.0 reduces the Coulombic interactions to 25% of their default -strength. See the :doc:`pair_style ` command for more +strength). See the :doc:`pair_style ` command for more details. Restrictions diff --git a/doc/src/dihedral_coeff.rst b/doc/src/dihedral_coeff.rst index b60c3c3d6c..782f9c5571 100644 --- a/doc/src/dihedral_coeff.rst +++ b/doc/src/dihedral_coeff.rst @@ -33,10 +33,10 @@ Dihedral coefficients can also be set in the data file read by the 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 "n\*" or "m\*n". If N = the number of dihedral 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 +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). Note that using a dihedral_coeff command can override a previous setting @@ -51,7 +51,7 @@ for all dihedral types, then overwrite the coeffs for just dihedral type 2: A line in a data file that specifies dihedral coefficients uses the exact same format as the arguments of the dihedral_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, +coefficients for all :math:`N` types must be listed in the file. For example, under the "Dihedral Coeffs" section of a data file, the line that corresponds to the first example above would be listed as @@ -69,11 +69,11 @@ page for details. When comparing the formulas and coefficients for various LAMMPS dihedral styles with dihedral equations defined by other force fields, note that some force field implementations divide/multiply the energy - prefactor *K* by the multiple number of torsions that contain the J-K - bond in an I-J-K-L torsion. LAMMPS does not do this, i.e. the listed - dihedral equation applies to each individual dihedral. Thus you need - to define *K* appropriately to account for this difference if - necessary. + prefactor *K* by the multiple number of torsions that contain the + *J*\ --\ *K* bond in an *I*\ -\ *J*\ -\ *K*\ -\ *L* torsion. LAMMPS does + not do this (i.e., the listed dihedral equation applies to each individual + dihedral). Thus, you need to define *K* appropriately to account for this + difference, if necessary. ---------- diff --git a/doc/src/dihedral_style.rst b/doc/src/dihedral_style.rst index f037d95226..4e56d1f787 100644 --- a/doc/src/dihedral_style.rst +++ b/doc/src/dihedral_style.rst @@ -10,7 +10,7 @@ Syntax dihedral_style style -* style = *none* or *hybrid* or *charmm* or *class2* or *harmonic* or *helix* or *multi/harmonic* or *opls* +* style = *none* or *zero* or *hybrid* or *charmm* or *charmmfsw* or *class2* or *osine/shift/exp* or *fourier* or *harmonic* or *helix* or *multi/harmonic* or *nharmonic* or *opls* or *spherical* or *table* or *table/cut* Examples """""""" @@ -51,7 +51,7 @@ to be re-specified. When both a dihedral and pair style is defined, the :doc:`special_bonds ` command often needs to be used to turn off (or weight) the pairwise interaction that would otherwise - exist between 4 bonded atoms. + exist between four bonded atoms. In the formulas listed for each dihedral style, *phi* is the torsional angle defined by the quadruplet of atoms. This angle has a sign @@ -60,11 +60,11 @@ convention as shown in this diagram: .. image:: JPG/dihedral_sign.jpg :align: center -where the I,J,K,L ordering of the 4 atoms that define the dihedral +where the :math:`I,J,K,L` ordering of the four atoms that define the dihedral is from left to right. This sign convention effects several of the dihedral styles listed -below (e.g. charmm, helix) in the sense that the energy formula +below (e.g., charmm, helix) in the sense that the energy formula depends on the sign of phi, which may be reflected in the value of the coefficients you specify. @@ -73,10 +73,10 @@ coefficients you specify. When comparing the formulas and coefficients for various LAMMPS dihedral styles with dihedral equations defined by other force fields, note that some force field implementations divide/multiply the energy - prefactor *K* by the multiple number of torsions that contain the J-K - bond in an I-J-K-L torsion. LAMMPS does not do this, i.e. the listed - dihedral equation applies to each individual dihedral. Thus you need - to define *K* appropriately via the + prefactor *K* by the multiple number of torsions that contain the + *J*\ --\ *K* bond in an *I*\ --\ *J*\ --\ *K*\ --\ *L* torsion. LAMMPS does + not do this (i.e., the listed dihedral equation applies to each individual + dihedral). Thus, you need to define *K* appropriately via the :doc:`dihedral_coeff ` command to account for this difference if necessary. @@ -93,8 +93,9 @@ command. There are also additional accelerated pair styles included in the LAMMPS distribution for faster performance on CPUs, GPUs, and KNLs. -The individual style names on the :ref:`Commands dihedral ` page are followed by one or -more of (g,i,k,o,t) to indicate which accelerated styles exist. +The individual style names on the :ref:`Commands dihedral ` page are +followed by one or more of (g,i,k,o,t) to indicate which accelerated styles +exist. * :doc:`none ` - turn off dihedral interactions * :doc:`zero ` - topology but no interactions diff --git a/doc/src/dimension.rst b/doc/src/dimension.rst index d22d3f19fa..bade4dd061 100644 --- a/doc/src/dimension.rst +++ b/doc/src/dimension.rst @@ -6,7 +6,7 @@ dimension command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS dimension N diff --git a/doc/src/displace_atoms.rst b/doc/src/displace_atoms.rst index fb9239d9de..d9bf367ec4 100644 --- a/doc/src/displace_atoms.rst +++ b/doc/src/displace_atoms.rst @@ -56,7 +56,7 @@ can be imposed on the system. Or two groups of atoms can be brought into closer proximity. The *move* style displaces the group of atoms by the specified 3d -displacement vector. Any of the 3 quantities defining the vector +displacement vector. Any of the three quantities defining the vector components can be specified as an equal-style or atom-style :doc:`variable `. If the value is a variable, it should be specified as v_name, where name is the variable name. In this case, @@ -78,20 +78,20 @@ doc page for more details. The *ramp* style displaces atoms a variable amount in one dimension depending on the atom's coordinate in a (possibly) different dimension. For example, the second example command displaces atoms in -the x-direction an amount between 0.0 and 5.0 distance units. Each -atom's displacement depends on the fractional distance its y -coordinate is between 2.0 and 20.5. Atoms with y-coordinates outside +the *x*\ -direction an amount between 0.0 and 5.0 distance units. Each +atom's displacement depends on the fractional distance its *y* +coordinate is between 2.0 and 20.5. Atoms with *y*\ -coordinates outside those bounds will be moved the minimum (0.0) or maximum (5.0) amount. The *random* style independently moves each atom in the group by a -random displacement, uniformly sampled from a value between -dx and -+dx in the x dimension, and similarly for y and z. Random numbers are -used in such a way that the displacement of a particular atom is the -same, regardless of how many processors are being used. +random displacement, uniformly sampled from a value between :math:`-dx` and +:math:`+dx` in the *x* dimension, and similarly for *y* and *z*. +Random numbers are used in such a way that the displacement of a particular +atom is the same, regardless of how many processors are being used. The *rotate* style rotates each atom in the group by the angle *theta* -around a rotation axis *R* = (Rx,Ry,Rz) that goes through a point *P* = -(Px,Py,Pz). The direction of rotation for the atoms around the +around a rotation axis :math:`R = (R_x,R_y,R_z)` that goes through a point +:math:`P = (P_x,P_y,P_z)`. The direction of rotation for the atoms around the rotation axis is consistent with the right-hand rule: if your right-hand thumb points along *R*, then your fingers wrap around the axis in the direction of positive theta. @@ -104,10 +104,10 @@ atom's rotation. Distance units for displacements and the origin point of the *rotate* style are determined by the setting of *box* or *lattice* for the *units* keyword. *Box* means distance units as defined by the -:doc:`units ` command - e.g. Angstroms for *real* units. -*Lattice* means distance units are in lattice spacings. The -:doc:`lattice ` command must have been previously used to -define the lattice spacing. +:doc:`units ` command (e.g., :math:`\mathrm{\mathring A}` for +*real* or *metal* units). *Lattice* means distance units are in lattice +spacings. The :doc:`lattice ` command must have been previously used +to define the lattice spacing. ---------- @@ -139,7 +139,7 @@ Restrictions """""""""""" For a 2d simulation, only rotations around the a vector parallel to -the z-axis are allowed. +the :math:`z`-axis are allowed. Related commands """""""""""""""" diff --git a/doc/src/dump.rst b/doc/src/dump.rst index b0b7b7abae..fc86fbaaed 100644 --- a/doc/src/dump.rst +++ b/doc/src/dump.rst @@ -55,24 +55,24 @@ 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 *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 *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 ` page *atom/gz* args = none *atom/zstd* args = none *atom/mpiio* args = none - *atom/adios* args = none, discussed on :doc:`dump atom/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 @@ -176,20 +176,20 @@ Examples Description """"""""""" -Dump a snapshot of atom quantities to one or more files every 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 N timesteps while the *movie* style -combines and compresses them into a movie file; both are discussed in -detail on the :doc:`dump image ` page. The timesteps on -which dump output is written can also be controlled by a variable. -See the :doc:`dump_modify every ` 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 ` page. +The timesteps on which dump output is written can also be controlled +by a variable. See the :doc:`dump_modify every ` +command. Only information for atoms in the specified group is dumped. The :doc:`dump_modify thresh and region and refresh ` commands can also alter what atoms are included. Not all styles support -these options; see details on the :doc:`dump_modify ` doc -page. +these options; see details on the :doc:`dump_modify ` doc page. As described below, the filename determines the kind of output (text or binary or gzipped, one big file or one per timestep, one big file @@ -224,14 +224,14 @@ page for details. The *atom/gz*, *cfg/gz*, *custom/gz*, *local/gz*, and *xyz/gz* styles are identical in command syntax to the corresponding styles without -"gz", however, they generate compressed files using the zlib +"gz," however, they generate compressed files using the zlib library. Thus the filename suffix ".gz" is mandatory. This is an alternative approach to writing compressed files via a pipe, as done by the regular dump styles, which may be required on clusters where the interface to the high-speed network disallows using the fork() library call (which is needed for a pipe). For the remainder of this page, you should thus consider the *atom* and *atom/gz* styles -(etc) to be inter-changeable, with the exception of the required +(etc.) to be inter-changeable, with the exception of the required filename suffix. Similarly, the *atom/zstd*, *cfg/zstd*, *custom/zstd*, *local/zstd*, @@ -243,9 +243,9 @@ 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 +you should thus consider the *atom* and *atom/mpiio* styles (etc.) to be inter-changeable. The one exception is how the filename is specified for the MPI-IO styles, as explained below. @@ -285,16 +285,16 @@ For an orthogonal simulation box this information is formatted as: zlo zhi where xlo,xhi are the maximum extents of the simulation box in the -x-dimension, and similarly for y and z. The "xx yy zz" represent 6 -characters that encode the style of boundary for each of the 6 -simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi). Each of -the 6 characters is either p = periodic, f = fixed, s = shrink wrap, -or m = shrink wrapped with a minimum value. See 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 one of *p* (periodic), *f* (fixed), *s* (shrink wrap), +or *m* (shrink wrapped with a minimum value). See the :doc:`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:: @@ -305,15 +305,15 @@ formatted as follows: zlo_bound zhi_bound yz The presence of the text "xy xz yz" in the ITEM line indicates that -the 3 tilt factors will be included on each of the 3 following lines. +the three tilt factors will be included on each of the three following lines. This bounding box is convenient for many visualization programs. The -meaning of the 6 character flags for "xx yy zz" is the same as above. +meaning of the six character flags for "xx yy zz" is the same as above. Note that the first two numbers on each line are now xlo_bound instead -of xlo, etc, since they represent a bounding box. See the :doc:`Howto +of xlo, etc. because they represent a bounding box. See the :doc:`Howto triclinic ` page for a geometric description of -triclinic boxes, as defined by LAMMPS, simple formulas for how the 6 -bounding box extents (xlo_bound,xhi_bound,etc) are calculated from the +triclinic boxes, as defined by LAMMPS, simple formulas for how the six +bounding box extents (xlo_bound, xhi_bound, etc.) are calculated from the triclinic parameters, and how to transform those parameters to and from other commonly used triclinic representations. @@ -324,8 +324,8 @@ attributes you specify in the dump command for the *custom* style. For style *atom*, atom coordinates are written to the file, along with the atom ID and atom type. By default, atom coords are written in a -scaled format (from 0 to 1). I.e. an x value of 0.25 means the atom -is at a location 1/4 of the distance from xlo to xhi of the box +scaled format (from 0 to 1). That is, an :math:`x` value of 0.25 means the +atom is at a location 1/4 of the distance from *xlo* to *xhi* of the box boundaries. The format can be changed to unscaled coords via the :doc:`dump_modify ` settings. Image flags can also be added for each atom via dump_modify. @@ -333,8 +333,8 @@ 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 @@ -344,11 +344,11 @@ For style *local*, local output generated by :doc:`computes ` and :doc:`fixes ` is used to generate lines of output that is written to the dump file. This local data is typically calculated by each processor based on the atoms it owns, but there may be zero or -more entities per atom, e.g. a list of bond distances. An explanation +more entities per atom (e.g., a list of bond distances). An explanation of the possible dump local attributes is given below. Note that by using input from the :doc:`compute property/local ` command with dump local, it is possible to -generate information on bonds, angles, etc that can be cut and pasted +generate information on bonds, angles, etc. that can be cut and pasted directly into a data file read by the :doc:`read_data ` command. @@ -408,18 +408,17 @@ The *xyz* style writes XYZ files, which is a simple text-based coordinate format that many codes can read. Specifically it has a line with the number of atoms, then a comment line that is usually ignored followed by one line per atom with the atom type -and the x-, y-, and z-coordinate of that atom. You can use the -:doc:`dump_modify element ` option to change the output -from using the (numerical) atom type to an element name (or some -other label). This will help many visualization programs to guess -bonds and colors. +and the :math:`x`-, :math:`y`-, and :math:`z`-coordinate of that atom. +You can use the :doc:`dump_modify element ` option to change the +output from using the (numerical) atom type to an element name (or some other +label). This will help many visualization programs to guess bonds and colors. .. versionadded:: 4May2022 Dump style *yaml* has the same command syntax as style *custom* and writes YAML format files that can be easily parsed by a variety of data processing tools and programming languages. Each timestep will be -written as a YAML "document" (i.e. starts with "---" and ends with +written as a YAML "document" (i.e., starts with "---" and ends with "..."). The style supports writing one file per timestep through the "\*" wildcard but not multi-processor outputs with the "%" token in the filename. In addition to per-atom data, :doc:`thermo ` data can @@ -435,14 +434,14 @@ 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 -dump_modify command. The list under the "box" tag has 3 lines for -orthogonal boxes and 4 lines with triclinic boxes, where the first 3 are -the box boundaries and the 4th the three tilt factors (xy, xz, yz). The -"thermo" data follows the format of the *yaml* thermo style. The -"keywords" tag lists the per-atom properties contained in the "data" -columns, which contain a list with one line per atom. The keywords may -be renamed using the dump_modify command same as for the *custom* dump +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`, +:math:`xz`, :math:`yz`). The "thermo" data follows the format of the *yaml* +thermo style. The "keywords" tag lists the per-atom properties contained in +the "data" columns, which contain a list with one line per atom. The keywords +may be renamed using the dump_modify command same as for the *custom* dump style. .. code-block:: yaml @@ -487,21 +486,29 @@ popular molecular viewing program. ---------- -Dumps are performed on timesteps that are a multiple of 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 N. This behavior can be -changed via the :doc:`dump_modify first ` command, which -can also be useful if the dump command is invoked after a minimization -ended on an arbitrary timestep. N can be changed between runs by -using the :doc:`dump_modify every ` command (not allowed -for *dcd* style). The :doc:`dump_modify every ` 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 ` 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 ` command (not allowed for *dcd* +style). The :doc:`dump_modify every ` 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 ` 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 ` 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 ` 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 ` @@ -515,19 +522,19 @@ For example, tmp.dump.\* becomes tmp.dump.0, tmp.dump.10000, tmp.dump.20000, etc. This option is not available for the *dcd* and *xtc* styles. Note that the :doc:`dump_modify pad ` command can be used to insure all timestep numbers are the same length -(e.g. 00010), which can make it easier to read a series of dump files +(e.g., 00010), which can make it easier to read a series of dump files in order with some post-processing tools. If a "%" character appears in the filename, then each of P processors writes a portion of the dump file, and the "%" character is replaced -with the processor ID from 0 to P-1. For example, tmp.dump.% becomes -tmp.dump.0, tmp.dump.1, ... tmp.dump.P-1, etc. This creates smaller -files and can be a fast mode of output on parallel machines that support -parallel I/O for output. This option is **not** available for the *dcd*, -*xtc*, *xyz*, and *yaml* styles. +with the processor ID from :math:`0` to :math:`P-1`. For example, tmp.dump.% +becomes tmp.dump.0, tmp.dump.1, ... tmp.dump.:math:`P-1`, etc. This creates +smaller files and can be a fast mode of output on parallel machines that +support parallel I/O for output. This option is **not** available for the +*dcd*, *xtc*, *xyz*, and *yaml* styles. -By default, P = the number of processors meaning one file per -processor, but P can be set to a smaller value via the *nfile* or +By default, :math:`P` is the the number of processors, meaning one file per +processor, but :math:`P` can be set to a smaller value via the *nfile* or *fileper* keywords of the :doc:`dump_modify ` command. These options can be the most efficient way of writing out dump files when running on large numbers of processors. @@ -539,15 +546,15 @@ For the *atom/mpiio*, *cfg/mpiio*, *custom/mpiio*, and *xyz/mpiio* styles, a single dump file is written in parallel via the MPI-IO library, which is part of the MPI standard for versions 2.0 and above. Using MPI-IO requires two steps. First, build LAMMPS with its MPIIO -package installed, e.g. +package installed, viz., .. code-block:: bash make yes-mpiio # installs the MPIIO package 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. +Second, use a dump filename which contains ".mpiio." Note that it +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 @@ -564,42 +571,41 @@ MPI-IO. Note that MPI-IO dump files are one large file which all processors write to. You thus cannot use the "%" wildcard character described above in the filename since that specifies generation of multiple -files. You can use the ".bin" or ".lammpsbin" suffix described below in an MPI-IO -dump file; again this file will be written in parallel and have the +files. You can use the ".bin" or ".lammpsbin" suffix described below in an +MPI-IO dump file; again this file will be written in parallel 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 +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 `) or write your own code to read the binary -file. The format of the binary file can be understood by looking at -the tools/binary2txt.cpp file. This option is only available for the -*atom* and *custom* styles. +to convert it back to text format (see the :ref:`binary2txt tool `) 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 3x 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. ---------- Note that in the discussion which follows, for styles which can reference values from a compute or fix or custom atom property, like -the *custom*\ , *cfg*\ , or *local* styles, the bracketed index I can +the *custom*\ , *cfg*\ , or *local* styles, the bracketed index :math:`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 number of columns in the array, then an -asterisk with no numeric values means all column indices from 1 to N. +specify multiple values. This takes the form "\*" or "\*n" or "m\*" +or "m\*n." If :math:`N` is the number of columns in the array, then an +asterisk with no numeric values means all column 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 columns of the array -had been listed one by one. E.g. these 2 dump commands are +had been listed one by one. For example, these two dump commands are equivalent, since the :doc:`compute stress/atom ` -command creates a per-atom array with 6 columns: +command creates a per-atom array with six columns: .. code-block:: LAMMPS @@ -614,13 +620,12 @@ This section explains the local attributes that can be specified as part of the *local* style. The *index* attribute can be used to generate an index number from 1 -to N for each line written into the dump file, where N is the total -number of local datums from all processors, or lines of output that +to :math:`N` for each line written into the dump file, where :math:`N` is the +total number of local datums from all processors, or lines of output that will appear in the snapshot. Note that because data from different processors depend on what atoms they currently own, and atoms migrate between processor, there is no guarantee that the same index will be -used for the same info (e.g. a particular bond) in successive -snapshots. +used for the same info (e.g., a particular bond) in successive snapshots. The *c_ID* and *c_ID[I]* attributes allow local vectors or arrays calculated by a :doc:`compute ` to be output. The ID in the @@ -637,10 +642,10 @@ custom ` command, and per-atom quantities can be output by the dump custom command. If *c_ID* is used as a attribute, then the local vector calculated by -the compute is printed. If *c_ID[I]* is used, then I must be in the -range from 1-M, which will print the Ith column of the local array -with M columns calculated by the compute. See the discussion above -for how I can be specified with a wildcard asterisk to effectively +the compute is printed. If *c_ID[i]* is used, then :math:`i` must be in the +range from :math:`1-M`, which will print the Ith column of the local array +with :math:`M` columns calculated by the compute. See the discussion above +for how :math:`i` can be specified with a wildcard asterisk to effectively specify multiple values. The *f_ID* and *f_ID[I]* attributes allow local vectors or arrays @@ -649,11 +654,11 @@ should be replaced by the actual ID of the fix that has been defined previously in the input script. If *f_ID* is used as a attribute, then the local vector calculated by -the fix is printed. If *f_ID[I]* is used, then I must be in the -range from 1-M, which will print the Ith column of the local with M -columns calculated by the fix. See the discussion above for how I can -be specified with a wildcard asterisk to effectively specify multiple -values. +the fix is printed. If *f_ID[i]* is used, then :math:`i` must be in the +range :math:`1`--:math:`M`, which will print the :math:`i`\ th column of the +local 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. Here is an example of how to dump bond info for a system, including the distance and energy of each bond: @@ -674,46 +679,47 @@ The *id*, *mol*, *proc*, *procp1*, *type*, *element*, *mass*, *vx*, *Id* is the atom ID. *Mol* is the molecule ID, included in the data file for molecular systems. *Proc* is the ID of the processor (0 to -Nprocs-1) that currently owns the atom. *Procp1* is the proc ID+1, -which can be convenient in place of a *type* attribute (1 to Ntypes) -for coloring atoms in a visualization program. *Type* is the atom -type (1 to Ntypes). *Element* is typically the chemical name of an -element, which you must assign to each type via the :doc:`dump_modify -element ` command. More generally, it can be any string -you wish to associated with an atom type. *Mass* is the atom mass. -*Vx*, *vy*, *vz*, *fx*, *fy*, *fz*, and *q* are components of atom -velocity and force and atomic charge. +:math:`N_\text{procs}-1`) that currently owns the atom. +*Procp1* is the proc ID+1, which can be convenient in place of a *type* +attribute (1 to :math:`N_\text{types}`) for coloring atoms in a visualization +program. *Type* is the atom type (1 to :math:`N_\text{types}`). *Element* is +typically the chemical name of an element, which you must assign to each type +via the :doc:`dump_modify element ` command. More generally, it +can be any string you wish to associated with an atom type. *Mass* is the atom +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*, *z* attributes write atom coordinates "unscaled", in the -appropriate distance :doc:`units ` (Angstroms, 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 box is triclinic -(tilted), then all atom coords will still be between 0.0 and 1.0. -I.e. actual unscaled (x,y,z) = xs\*A + ys\*B + zs\*C, where (A,B,C) are -the non-orthogonal vectors of the simulation box edges, as discussed -on the :doc:`Howto triclinic ` page. +*y*, and *z* attributes write atom coordinates "unscaled," in the +appropriate distance :doc:`units ` (:math:`\mathrm{\mathring A}`, +: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 +: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 ` page. -Use *xu*, *yu*, *zu* if you want the coordinates "unwrapped" by the +Use *xu*, *yu*, and *zu* if you want the coordinates "unwrapped" by the image flags for each atom. Unwrapped means that if the atom has passed through a periodic boundary one or more times, the value is printed for what the coordinate would be if it had not been wrapped -back into the periodic box. Note that using *xu*, *yu*, *zu* means +back into the periodic box. Note that using *xu*, *yu*, and *zu* means that the coordinate values may be far outside the box bounds printed -with the snapshot. Using *xsu*, *ysu*, *zsu* is similar to using -*xu*, *yu*, *zu*, except that the unwrapped coordinates are scaled by +with the snapshot. Using *xsu*, *ysu*, and *zsu* is similar to using +*xu*, *yu*, and *zu*, except that the unwrapped coordinates are scaled by the box size. Atoms that have passed through a periodic boundary will have the corresponding coordinate increased or decreased by 1.0. -The image flags can be printed directly using the *ix*, *iy*, *iz* +The image flags can be printed directly using the *ix*, *iy*, and *iz* attributes. For periodic dimensions, they specify which image of the simulation box the atom is considered to be in. An image of 0 means it is inside the box as defined. A value of 2 means add 2 box lengths -to get the true value. A value of -1 means subtract 1 box length to +to get the true value. A value of :math:`-1` means subtract 1 box length to get the true value. LAMMPS updates these flags as atoms cross periodic boundaries during the simulation. -The *mux*, *muy*, *muz* attributes are specific to dipolar systems +The *mux*, *muy*, and *muz* attributes are specific to dipolar systems defined with an atom style of *dipole*\ . They give the orientation of the atom's point dipole moment. The *mu* attribute gives the magnitude of the atom's dipole moment. @@ -724,13 +730,13 @@ style of *sphere*\ . The *omegax*, *omegay*, and *omegaz* attributes are specific to finite-size spherical particles that have an angular velocity. Only -certain atom styles, such as *sphere* define this quantity. +certain atom styles, such as *sphere*, define this quantity. 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. @@ -749,10 +755,10 @@ command. Instead, global quantities can be output by the can be output by the dump local command. If *c_ID* is used as a attribute, then the per-atom vector calculated -by the compute is printed. If *c_ID[I]* is used, then I must be in -the range from 1-M, which will print the Ith column of the per-atom -array with M columns calculated by the compute. See the discussion -above for how I can be specified with a wildcard asterisk to +by the compute is printed. If *c_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 compute. See the +discussion above for how :math:`i` can be specified with a wildcard asterisk to effectively specify multiple values. The *f_ID* and *f_ID[I]* attributes allow vector or array per-atom @@ -766,11 +772,11 @@ Since it can time-average per-atom quantities produced by any be written to a dump file. 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 I must be in the -range from 1-M, which will print the Ith column of the per-atom array -with M columns calculated by the fix. See the discussion above for -how I can be specified with a wildcard asterisk to effectively specify -multiple values. +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. The *v_name* attribute allows per-atom vectors calculated by a :doc:`variable ` to be output. The name in the attribute @@ -780,8 +786,7 @@ can be referenced, since it is the only style that generates per-atom values. Variables of style *atom* can reference individual atom attributes, per-atom attributes, thermodynamic keywords, or invoke other computes, fixes, or variables when they are evaluated, so this -is a very general means of creating quantities to output to a dump -file. +is a very general means of creating quantities to output to a dump file. The *i_name*, *d_name*, *i2_name*, *d2_name* attributes refer to per-atom integer and floating-point vectors or arrays that have been @@ -789,10 +794,10 @@ added via the :doc:`fix property/atom ` command. When that command is used specific names are given to each attribute which are the "name" portion of these keywords. For arrays *i2_name* and *d2_name*, the column of the array must also be included following -the name in brackets: e.g. d2_xyz[I], i2_mySpin[I], where I is in the -range from 1-M, where M is the number of columns in the custom array. -See the discussion above for how I can be specified with a wildcard -asterisk to effectively specify multiple values. +the name in brackets (e.g., d2_xyz[i], i2_mySpin[i], where :math:`i` is in the +range from 1 to :math:`M`, where :math:`M` is the number of columns in the +custom array). See the discussion above for how :math:`i` can be specified with +a wildcard asterisk to effectively specify multiple values. See the :doc:`Modify ` page for information on how to add new compute and fix styles to LAMMPS to calculate per-atom quantities @@ -807,9 +812,9 @@ To write gzipped dump files, you must either compile LAMMPS with the -DLAMMPS_GZIP option or use the styles from the COMPRESS package. See the :doc:`Build settings ` page for details. -While a dump command is active (i.e. has not been stopped by using -the undump command), no commands may be used that will change the -timestep (e.g. :doc:`reset_timestep `). LAMMPS +While a dump command is active (i.e., has not been stopped by using +the :doc:`undump command `), no commands may be used that will change +the timestep (e.g., :doc:`reset_timestep `). LAMMPS will terminate with an error otherwise. The *atom/gz*, *cfg/gz*, *custom/gz*, and *xyz/gz* styles are part of @@ -822,7 +827,7 @@ are part of the MPIIO package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -The *xtc*, *dcd* and *yaml* styles are part of the EXTRA-DUMP package. +The *xtc*, *dcd*, and *yaml* styles are part of the EXTRA-DUMP package. They are only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. @@ -832,7 +837,8 @@ Related commands :doc:`dump atom/adios `, :doc:`dump custom/adios `, :doc:`dump cfg/uef `, :doc:`dump h5md `, :doc:`dump image `, :doc:`dump molfile `, -:doc:`dump_modify `, :doc:`undump `, :doc:`write_dump ` +:doc:`dump_modify `, :doc:`undump `, +:doc:`write_dump ` Default """"""" 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 ` 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*\ ` command +* args = same options as in :doc:`dump custom ` command Examples """""""" @@ -35,10 +34,10 @@ Examples Description """"""""""" -Dump a snapshot of atom coordinates every N timesteps in the `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 +`_-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 ` or -:doc:`fix npt/uef ` or is used. Only the atomic -coordinates and frame-invariant scalar quantities +:doc:`fix nvt/uef ` or :doc:`fix npt/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 ` page for more info. +was built with that package. See the :doc:`Build package ` +page for more info. This command can only be used when :doc:`fix nvt/uef ` or :doc:`fix npt/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 ` command control what is @@ -179,7 +178,7 @@ has been run, using the :doc:`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 `_ file is created, if the -suffix is ".png", then a `PNG format `_ is created, else +".jpeg," then a `JPEG format `_ file is created, if the +suffix is ".png," then a `PNG format `_ is created, else a `PPM (aka NETPBM) 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 ` 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 ` 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 ` 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 ` command, including *type* and *element*\ . This includes per-atom quantities calculated by a :doc:`compute `, :doc:`fix `, or :doc:`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 `_ 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 ` 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 ` 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 1fac32e426..b791395259 100644 --- a/doc/src/dump_modify.rst +++ b/doc/src/dump_modify.rst @@ -33,12 +33,12 @@ Syntax *delay* arg = Dstep Dstep = delay output until this timestep *element* args = E1 E2 ... EN, where N = # of atom types - E1,...,EN = element name, e.g. C or Fe or Ga + 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 @@ -53,7 +53,7 @@ Syntax *no* to not write the header *image* arg = *yes* or *no* *label* arg = string - string = character string (e.g. BONDS) to use in header of dump local file + string = character string (e.g., BONDS) to use in header of dump local file *maxfiles* arg = Fmax Fmax = keep only the most recent *Fmax* snapshots (one snapshot per file) *nfile* arg = Nf @@ -111,7 +111,7 @@ Examples dump_modify 1 format line "%d %d %20.15g %g %g" scale yes dump_modify 1 format float %20.15g scale yes dump_modify myDump image yes scale no flush yes - dump_modify 1 region mySphere thresh x < 0.0 thresh epair >= 3.2 + dump_modify 1 region mySphere thresh x < 0.0 thresh fx >= 3.2 dump_modify xtcdump precision 10000 sfactor 0.1 dump_modify 1 every 1000 nfile 20 dump_modify 1 every v_myVar @@ -153,8 +153,8 @@ be used if the *append yes* keyword is also used. The *N* argument is the index of which frame to append to. A negative value can be specified for *N*, which means a frame counted from the end of the file. The *at* keyword can only be used if the dump_modify command is -before the first command that causes dump snapshots to be output, -e.g. a :doc:`run ` or :doc:`minimize ` command. Once the +before the first command that causes dump snapshots to be output +(e.g., a :doc:`run ` or :doc:`minimize ` command). Once the dump file has been opened, this keyword has no further effect. ---------- @@ -185,7 +185,7 @@ during an equilibration phase. ---------- The *element* keyword applies only to the dump *cfg*, *xyz*, and -*image* styles. It associates element names (e.g. H, C, Fe) with +*image* styles. It associates element names (e.g., H, C, Fe) with LAMMPS atom types. See the list of element names at the bottom of this page. @@ -207,13 +207,10 @@ 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 ` command. The -*every* keyword also sets the interval value, which overrides the dump -frequency originally specified by the :doc:`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 ` 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 @@ -262,7 +259,7 @@ in file tmp.times: When using a file-style variable with the *every* keyword, the file of timesteps must list a first timestep that is beyond the - current timestep (e.g. it cannot be 0). And it must list one or more + current timestep (e.g., it cannot be 0). And it must list one or more timesteps beyond the length of the run you perform. This is because the dump command will generate an error if the next timestep it reads from the file is not a value greater than the current timestep. Thus @@ -273,12 +270,23 @@ 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 +` 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 ` +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, -i.e. in time units of the :doc:`units ` command. This can be -useful when the timestep size varies during a simulation run, e.g. by -use of the :doc:`fix dt/reset ` command. The default is +interval between dump snapshots will be set in simulation time +(i.e. in time units of the :doc:`units ` command). This can be +useful when the timestep size varies during a simulation run (e.g., by +use of the :doc:`fix dt/reset ` command). The default is to specify the interval in timesteps; see the *every* keyword. The *every/time* command also sets the interval value. @@ -340,7 +348,7 @@ file tmp.times: When using a file-style variable with the *every/time* keyword, the file of timesteps must list a first time that is beyond the time - associated with the current timestep (e.g. it cannot be 0.0). And + associated with the current timestep (e.g., it cannot be 0.0). And it must list one or more times beyond the length of the run you perform. This is because the dump command will generate an error if the next time it reads from the file is not a value greater than @@ -409,16 +417,16 @@ by the text-based dump styles: *atom*, *local*, *custom*, *cfg*, and *xyz* styles, and their MPIIO variants. Only the *line* or *none* options can be used with the *atom* and *xyz* styles. -All the specified format strings are C-style formats, e.g. as used by +All the specified format strings are C-style formats, such as used by the C/C++ printf() command. The *line* keyword takes a single argument which is the format string for an entire line of output for -each atom (do not include a trailing "\n"), with N fields, which you -must enclose in quotes if it is more than one field. The *int* and +each atom (do not include a trailing "\n"), with :math:`N` fields, which you +must enclose in quotes if there is more than one field. The *int* and *float* keywords take a single format argument and are applied to all -integer or floating-point quantities output. The setting for *M -string* also takes a single format argument which is used for the Mth -value output in each line, e.g. the fifth column is output in high -precision for "format 5 %20.15g". +integer or floating-point quantities output. The setting for *M string* +also takes a single format argument which is used for the :math:`M`\ th +value output in each line (e.g., the fifth column is output in high +precision by "format 5 %20.15g"). .. note:: @@ -442,7 +450,7 @@ settings, reverting all values to their default format. corresponding 8-byte form if it is needed when outputting those values. However, when specifying the *line* option or *format M string* option for those values, you should specify a format string - appropriate for an 8-byte signed integer, e.g. one with "%ld", if + appropriate for an 8-byte signed integer (e.g., one with "%ld") if LAMMPS was compiled with the -DLAMMPS_BIGBIG option for 8-byte IDs. .. note:: @@ -462,7 +470,7 @@ settings, reverting all values to their default format. will output the two atom IDs for atoms in each bond as integers. If the dump_modify command were omitted, they would appear as -floating-point values, assuming they were large integers (more than 6 +floating-point values, assuming they were large integers (more than six digits). The "index" keyword should use the "%d" format since it is not generated by a compute or fix, and is stored internally as an integer. @@ -482,43 +490,43 @@ information typically written to the header. ---------- The *image* keyword applies only to the dump *atom* style. If the -image value is *yes*, 3 flags are appended to each atom's coords which +image value is *yes*, three flags are appended to each atom's coords which are the absolute box image of the atom in each dimension. For -example, an x image flag of -2 with a normalized coord of 0.5 means -the atom is in the center of the box, but has passed through the box -boundary 2 times and is really 2 box lengths to the left of its +example, an :math:`x` image flag of :math:`-2` with a normalized coord of 0.5 +means the atom is in the center of the box, but has passed through the box +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. ---------- -The *label* keyword applies only to the dump *local* style. When -it writes local information, such as bond or angle topology -to a dump file, it will use the specified *label* to format -the header. By default this includes 2 lines: +The *label* keyword applies only to the dump *local* style. +When it writes local information, such as bond or angle topology +to a dump file, it will use the specified *label* to format the header. +By default this includes two lines: .. parsed-literal:: ITEM: NUMBER OF ENTRIES ITEM: ENTRIES ... -The word "ENTRIES" will be replaced with the string specified, -e.g. BONDS or ANGLES. +The word "ENTRIES" will be replaced with the string specified +(e.g., BONDS or ANGLES). ---------- The *maxfiles* keyword can only be used when a '\*' wildcard is -included in the dump file name, i.e. when writing a new file(s) for -each snapshot. The specified *Fmax* is how many snapshots will be +included in the dump file name (i.e., when writing a new file(s) for +each snapshot). The specified *Fmax* is how many snapshots will be kept. Once this number is reached, the file(s) containing the oldest snapshot is deleted before a new dump file is written. If the -specified *Fmax* <= 0, then all files are retained. +specified :math:`\text{Fmax} \le 0`, then all files are retained. -This can be useful for debugging, especially if you don't know on what -timestep something bad will happen, e.g. when LAMMPS will exit with an -error. You can dump every timestep, and limit the number of dump -files produced, even if you run for 1000s of steps. +This can be useful for debugging, especially if you do not know on what +timestep something bad will happen (e.g., when LAMMPS will exit with an +error). You can dump every time step and limit the number of dump +files produced, even if you run for thousands of steps. ---------- @@ -527,28 +535,29 @@ The *nfile* or *fileper* keywords can be used in conjunction with the styles except the *dcd*, *image*, *movie*, *xtc*, and *xyz* styles (for which "%" is not allowed). As explained on the :doc:`dump ` command doc page, the "%" character causes the dump file to be written -in pieces, one piece for each of P processors. By default P = the -number of processors the simulation is running on. The *nfile* or -*fileper* keyword can be used to set P to a smaller value, which can +in pieces, one piece for each of :math:`P` processors. By default, :math:`P` +is the number of processors the simulation is running on. The *nfile* or +*fileper* keyword can be used to set :math:`P` to a smaller value, which can be more efficient when running on a large number of processors. -The *nfile* keyword sets P to the specified Nf value. For example, if -Nf = 4, and the simulation is running on 100 processors, 4 files will -be written, by processors 0,25,50,75. Each will collect information -from itself and the next 24 processors and write it to a dump file. +The *nfile* keyword sets :math:`P` to the specified :math:`N_f` value. +For example, if :math:`N_f = 4`, and the simulation is running on 100 +processors, four files will be written by processors 0, 25, 50, and 75. +Each will collect information from itself and the next 24 processors and write +it to a dump file. -For the *fileper* keyword, the specified value of Np means write one -file for every Np processors. For example, if Np = 4, every fourth -processor (0,4,8,12,etc) will collect information from itself and the -next 3 processors and write it to a dump file. +For the *fileper* keyword, the specified value of :math:`N_p` means write one +file for every :math:`N_p` processors. For example, if :math:`N_p = 4`, +every fourth processor (0, 4, 8, 12, etc.) will collect information from itself +and the next three processors and write it to a dump file. ---------- The *pad* keyword only applies when the dump filename is specified with a wildcard "\*" character which becomes the timestep. If *pad* is 0, which is the default, the timestep is converted into a string of -unpadded length, e.g. 100 or 12000 or 2000000. When *pad* is -specified with *Nchar* > 0, the string is padded with leading zeroes +unpadded length (e.g., 100 or 12000 or 2000000). When *pad* is +specified with *Nchar* :math:`>` 0, the string is padded with leading zeroes so they are all the same length = *Nchar*\ . For example, pad 7 would yield 0000100, 0012000, 2000000. This can be useful so that post-processing programs can easily read the files in ascending @@ -570,9 +579,9 @@ because it requires no extra computation. ---------- The *precision* keyword only applies to the dump *xtc* style. A -specified value of N means that coordinates are stored to 1/N -nanometer accuracy, e.g. for N = 1000, the coordinates are written to -1/1000 nanometer accuracy. +specified value of :math:`N` means that coordinates are stored to :math:`1/N` +nanometer accuracy (e.g., for :math:`N = 1000`, the coordinates are written to +:math:`1/1000` nanometer accuracy). ---------- @@ -582,7 +591,7 @@ be written, by refreshing a compute that is used as a threshold for determining which atoms are included in a dump snapshot. The specified *c_ID* gives the ID of the compute. It is prefixed by "c\_" to indicate a compute, which is the only current option. At some -point, other options may be added, e.g. fixes or variables. +point, other options may be added (e.g., fixes or variables). .. note:: @@ -615,19 +624,19 @@ commands: The :doc:`compute displace/atom ` command calculates the displacement of each atom from its reference position. -The "4" index is the scalar displacement; 1,2,3 are the xyz components -of the displacement. The :doc:`dump_modify thresh ` -command will cause only atoms that have displaced more than 0.6 -Angstroms to be output on a given snapshot (assuming metal units). -However, note that when an atom is output, we also need to update the -reference position for that atom to its new coordinates. So that it -will not be output in every snapshot thereafter. That reference -position is stored by :doc:`compute displace/atom `. So the dump_modify -*refresh* option triggers a call to compute displace/atom at the end -of every dump to perform that update. The *refresh check* option -shown as part of the :doc:`compute displace/atom ` command enables the compute -to respond to the call from the dump command, and update the -appropriate reference positions. This is done be defining an +The "4" index is the scalar displacement; 1, 2, and 3 are the :math:`xyz` +components of the displacement. The :doc:`dump_modify thresh ` +command will cause only atoms that have displaced more than +:math:`0.6~\mathrm{\mathring A}` to be output on a given snapshot (assuming +metal units). However, note that when an atom is output, we also need to +update the reference position for that atom to its new coordinates. So that it +will not be output in every snapshot thereafter. That reference position is +stored by :doc:`compute displace/atom `. So the +dump_modify *refresh* option triggers a call to compute displace/atom at the +end of every dump to perform that update. The *refresh check* option +shown as part of the :doc:`compute displace/atom ` +command enables the compute to respond to the call from the dump command, and +update the appropriate reference positions. This is done be defining an :doc:`atom-style variable `, *check* in this example, which calculates a Boolean value (0 or 1) for each atom, based on the same criterion used by dump_modify thresh. @@ -661,18 +670,18 @@ value of *yes* means atom coords are written in normalized units from 0.0 to 1.0 in each box dimension. If the simulation box is triclinic (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. Angstroms or sigma). +(e.g., :math:`\mathrm{\mathring A}` or :math:`\sigma`). ---------- The *sfactor* and *tfactor* keywords only apply to the dump *xtc* style. They allow customization of the unit conversion factors used -when writing to XTC files. By default they are initialized for +when writing to XTC files. By default, they are initialized for whatever :doc:`units ` style is being used, to write out -coordinates in nanometers and time in picoseconds. I.e. for *real* +coordinates in nanometers and time in picoseconds. For example, for *real* units, LAMMPS defines *sfactor* = 0.1 and *tfactor* = 0.001, since the -Angstroms and fs used by *real* units are 0.1 nm and 0.001 ps -respectively. If you are using a units system with distance and time +:math:`\mathrm{\mathring A}` and fs used by *real* units are 0.1 nm and +0.001 ps, respectively. If you are using a units system with distance and time units far from nm and ps, you may wish to write XTC files with different units, since the compression algorithm used in XTC files is most effective when the typical magnitude of position data is between @@ -683,18 +692,19 @@ most effective when the typical magnitude of position data is between The *sort* keyword determines whether lines of per-atom output in a snapshot are sorted or not. A sort value of *off* means they will typically be written in indeterminate order, either in serial or -parallel. This is the case even in serial if the :doc:`atom_modify sort ` option is turned on, which it is by default, to -improve performance. A sort value of *id* means sort the output by -atom ID. A sort value of N or -N means sort the output by the value -in the Nth column of per-atom info in either ascending or descending -order. +parallel. This is the case even in serial if the +:doc:`atom_modify sort ` option is turned on, which it is by +default, to improve performance. A sort value of *id* means sort the output by +atom ID. A sort value of :math:`N` or :math:`-N` means sort the output by the +value in the :math:`N`\ th column of per-atom info in either ascending or +descending order. The dump *local* style cannot be sorted by atom ID, since there are typically multiple lines of output per atom. Some dump styles, such as *dcd* and *xtc*, require sorting by atom ID to format the output file correctly. If multiple processors are writing the dump file, via the "%" wildcard in the dump filename and the *nfile* or *fileper* -keywords are set to non-default values (i.e. the number of dump file +keywords are set to non-default values (i.e., the number of dump file pieces is not equal to the number of procs), then sorting cannot be performed. @@ -729,11 +739,12 @@ are written to the dump file or included in the image. The possible attributes that can be tested for are the same as those that can be specified in the :doc:`dump custom ` command, with the exception of the *element* attribute, since it is not a numeric value. Note -that a different attributes can be used than those output by the :doc:`dump custom ` command. E.g. you can output the coordinates and -stress of atoms whose energy is above some threshold. +that a different attributes can be used than those output by the +:doc:`dump custom ` command. For example, you can output the coordinates +and stress of atoms whose energy is above some threshold. If an atom-style variable is used as the attribute, then it can -produce continuous numeric values or effective Boolean 0/1 values +produce continuous numeric values or effective Boolean 0/1 values, which may be useful for the comparison operator. Boolean values can be generated by variable formulas that use comparison or Boolean math operators or special functions like gmask() and rmask() and grmask(). @@ -749,7 +760,7 @@ Three examples follow. dump_modify ... thresh ix != LAST -This will dump atoms which have crossed the periodic x boundary of the +This will dump atoms which have crossed the periodic :math:`x` boundary of the simulation box since the last dump. (Note that atoms that crossed once and then crossed back between the two dump timesteps would not be included.) @@ -769,9 +780,8 @@ region since the last dump. dump_modify ... thresh v_charge |^ LAST This will dump atoms whose charge has changed from an absolute value -less than 1/2 to greater than 1/2 (or vice versa) since the last dump. -E.g. due to reactions and subsequent charge equilibration in a -reactive force field. +less than :math:`\frac12` to greater than :math:`\frac12` (or vice versa) since the last dump (e.g., due to reactions and subsequent charge equilibration in a +reactive force field). The choice of operators listed above are the usual comparison operators. The XOR operation (exclusive or) is also included as "\|\^". @@ -783,7 +793,7 @@ threshold criterion is met. Otherwise it is not met. The *time* keyword only applies to the dump *atom*, *custom*, *local*, and *xyz* styles (and their COMPRESS package versions *atom/gz*, -*custom/gz* and *local/gz*\ ). For the first 3 styles, if set to +*custom/gz* and *local/gz*\ ). For the first three styles, if set to *yes*, each frame will will contain two extra lines before the "ITEM: TIMESTEP" entry: @@ -798,7 +808,7 @@ as the timestep value. This will output the current elapsed simulation time in current time units equivalent to the :doc:`thermo keyword ` *time*\ . This is to simplify post-processing of trajectories using a variable time -step, e.g. when using :doc:`fix dt/reset `. +step (e.g., when using :doc:`fix dt/reset `). The default setting is *no*\ . ---------- @@ -836,9 +846,8 @@ compression level can be controlled by the :code:`compression_level` keyword. File names with these styles have to end in either :code:`.gz` or :code:`.zst`. -GZ supports compression levels from -1 (default), 0 (no compression), -and 1 to -9. 9 being the best compression. The COMPRESS :code:`/gz` styles use 9 +GZ supports compression levels from :math:`-1` (default), 0 (no compression), +and 1 to 9, 9 being the best compression. The COMPRESS :code:`/gz` styles use 9 as default compression level. Zstd offers a wider range of compression levels, including negative 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 ` 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 ` 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 ` @@ -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 `_ or other visualization tools that use it, -e.g. `ParaView `_. The timesteps on which dump +such as `ParaView `_. The time steps on which dump output is written can also be controlled by a variable; see the :doc:`dump_modify every ` command for details. This dump style is similar to :doc:`dump_style custom ` 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 `_ for a detailed +respectively, for XML format; see the +`VTK homepage `_ 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 ` command allows setting of a diff --git a/doc/src/echo.rst b/doc/src/echo.rst index 94951e5e79..8846a987c9 100644 --- a/doc/src/echo.rst +++ b/doc/src/echo.rst @@ -6,7 +6,7 @@ echo command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS echo style diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 2ec4437b39..db08e64b14 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -6,7 +6,7 @@ fix command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS fix ID group-ID style args @@ -37,7 +37,7 @@ defined in LAMMPS and new ones can be added; see the :doc:`Modify ` page for details. Fixes perform their operations at different stages of the timestep. -If 2 or more fixes operate at the same stage of the timestep, they are +If two or more fixes operate at the same stage of the timestep, they are invoked in the order they were specified in the input script. The ID of a fix can only contain alphanumeric characters and @@ -52,8 +52,8 @@ Fixes can be deleted with the :doc:`unfix ` command. off the first one. This is especially important to realize for integration fixes. For example, using a :doc:`fix nve ` command for a second run after using a :doc:`fix nvt ` command - for the first run, will not cancel out the NVT time integration - invoked by the "fix nvt" command. Thus two time integrators would be + for the first run will not cancel out the NVT time integration + invoked by the "fix nvt" command. Thus, two time integrators would be in place! If you specify a new fix with the same ID and style as an existing @@ -79,10 +79,10 @@ for individual fixes for info on which ones can be restarted. Some fixes calculate one of three styles of quantities: global, per-atom, or local, which can be used by other commands or output as -described below. A global quantity is one or more system-wide values, -e.g. the energy of a wall interacting with particles. A per-atom -quantity is one or more values per atom, e.g. the displacement vector -for each atom since time 0. Per-atom values are set to 0.0 for atoms +described below. A global quantity is one or more system-wide values +(e.g., the energy of a wall interacting with particles). A per-atom +quantity is one or more values per atom (e.g., the displacement vector +for each atom since time 0). Per-atom values are set to 0.0 for atoms not in the specified fix group. Local quantities are calculated by each processor based on the atoms it owns, but there may be zero or more per atoms. @@ -95,30 +95,32 @@ The fix page will explain. Global, per-atom, and local quantities each come in three kinds: a single scalar value, a vector of values, or a 2d array of values. The doc page for each fix describes the style and kind of values it -produces, e.g. a per-atom vector. Some fixes produce more than one -kind of a single style, e.g. a global scalar and a global vector. +produces (e.g., a per-atom vector). Some fixes produce more than one +kind of a single style (e.g., a global scalar and a global vector). When a fix quantity is accessed, as in many of the output commands discussed below, it can be referenced via the following bracket notation, where ID is the ID of the fix: +-------------+--------------------------------------------+ -| f_ID | entire scalar, vector, or array | +| f_ID | entire scalar, vector, or array | +-------------+--------------------------------------------+ -| f_ID[I] | one element of vector, one column of array | +| f_ID[I] | one element of vector, one column of array | +-------------+--------------------------------------------+ -| f_ID[I][J] | one element of array | +| f_ID[I][J] | one element of array | +-------------+--------------------------------------------+ In other words, using one bracket reduces the dimension of the -quantity once (vector -> scalar, array -> vector). Using two brackets -reduces the dimension twice (array -> scalar). Thus a command that -uses scalar fix values as input can also process elements of a vector -or array. +quantity once (vector :math:`\to` scalar, array :math:`\to` vector). Using two +brackets reduces the dimension twice (array :math:`\to` scalar). Thus, a +command that uses scalar fix values as input can also process elements of a +vector or array. -Note that commands and :doc:`variables ` which use fix -quantities typically do not allow for all kinds, e.g. a command may -require a vector of values, not a scalar. This means there is no +Note that commands and :doc:`variables ` that use fix +quantities typically do not allow for all kinds (e.g., a command may +require a vector of values, not a scalar), and even if they do, the context +in which they are called can be used to resolve which output is being +requested. This means there is no ambiguity about referring to a fix quantity as f_ID even if it produces, for example, both a scalar and vector. The doc pages for various commands explain the details. @@ -128,34 +130,37 @@ various commands explain the details. In LAMMPS, the values generated by a fix can be used in several ways: * Global values can be output via the :doc:`thermo_style custom ` or :doc:`fix ave/time ` command. - Or the values can be referenced in a :doc:`variable equal ` or - :doc:`variable atom ` command. -* Per-atom values can be output via the :doc:`dump custom ` command. - Or they can be time-averaged via the :doc:`fix ave/atom ` + Alternatively, the values can be referenced in an + :doc:`equal-style variable ` command. +* Per-atom values can be output via the :doc:`dump custom ` command, + or they can be time-averaged via the :doc:`fix ave/atom ` command or reduced by the :doc:`compute reduce ` - command. Or the per-atom values can be referenced in an :doc:`atom-style variable `. -* Local values can be reduced by the :doc:`compute reduce ` command, or histogrammed by the :doc:`fix ave/histo ` command. + command. Alternatively, per-atom values can be referenced in an + :doc:`atom-style variable `. +* Local values can be reduced by the :doc:`compute reduce ` + command or histogrammed by the :doc:`fix ave/histo ` command. + They can also be output by the :doc:`dump local ` command. See the :doc:`Howto output ` page for a summary of various LAMMPS output options, many of which involve fixes. The results of fixes that calculate global quantities can be either "intensive" or "extensive" values. Intensive means the value is -independent of the number of atoms in the simulation, -e.g. temperature. Extensive means the value scales with the number of -atoms in the simulation, e.g. total rotational kinetic energy. +independent of the number of atoms in the simulation +(e.g., temperature). Extensive means the value scales with the number of +atoms in the simulation (e.g., total rotational kinetic energy). :doc:`Thermodynamic output ` will normalize extensive values by the number of atoms in the system, depending on the "thermo_modify norm" setting. It will not normalize intensive values. -If a fix value is accessed in another way, e.g. by a -:doc:`variable `, you may want to know whether it is an -intensive or extensive value. See the page for individual fixes +If a fix value is accessed in another way (e.g., by a +:doc:`variable `), you may want to know whether it is an +intensive or extensive value. See the page for individual fix styles for further info. ---------- -Each fix style has its own page which describes its arguments and -what it does, as listed below. Here is an alphabetic list of fix +Each fix style has its own page that describes its arguments and +what it does, as listed below. Here is an alphabetical list of fix styles available in LAMMPS. They are also listed in more compact form on the :doc:`Commands fix ` doc page. @@ -179,7 +184,7 @@ accelerated styles exist. * :doc:`ave/atom ` - compute per-atom time-averaged quantities * :doc:`ave/chunk ` - compute per-chunk time-averaged quantities * :doc:`ave/correlate ` - compute/output time correlations -* :doc:`ave/correlate/long ` - +* :doc:`ave/correlate/long ` - alternative to :doc:`ave/correlate ` that allows efficient calculation over long time windows * :doc:`ave/histo ` - compute/output time-averaged histograms * :doc:`ave/histo/weight ` - weighted version of fix ave/histo * :doc:`ave/time ` - compute/output global time-averaged quantities @@ -216,10 +221,10 @@ accelerated styles exist. * :doc:`electrode/thermo ` - apply thermo-potentiostat * :doc:`electron/stopping ` - electronic stopping power as a friction force * :doc:`electron/stopping/fit ` - electronic stopping power as a friction force -* :doc:`enforce2d ` - zero out z-dimension velocity and force -* :doc:`eos/cv ` - -* :doc:`eos/table ` - -* :doc:`eos/table/rx ` - +* :doc:`enforce2d ` - zero out *z*-dimension velocity and force +* :doc:`eos/cv ` - applies a mesoparticle equation of state to relate the particle internal energy to the particle internal temperature +* :doc:`eos/table ` - applies a tabulated mesoparticle equation of state to relate the particle internal energy to the particle internal temperature +* :doc:`eos/table/rx ` - applies a tabulated mesoparticle equation of state to relate the concentration-dependent particle internal energy to the particle internal temperature * :doc:`evaporate ` - remove atoms from simulation periodically * :doc:`external ` - callback to an external driver program * :doc:`ffl ` - apply a Fast-Forward Langevin equation thermostat @@ -243,9 +248,9 @@ accelerated styles exist. * :doc:`langevin/eff ` - Langevin temperature control for the electron force field model * :doc:`langevin/spin ` - Langevin temperature control for a spin or spin-lattice system * :doc:`latte ` - wrapper on LATTE density-functional tight-binding code -* :doc:`lb/fluid ` - -* :doc:`lb/momentum ` - -* :doc:`lb/viscous ` - +* :doc:`lb/fluid ` - lattice-Boltzmann fluid on a uniform mesh +* :doc:`lb/momentum ` - :doc:`fix momentum ` replacement for use with a lattice-Boltzmann fluid +* :doc:`lb/viscous ` - :doc:`fix viscous ` replacement for use with a lattice-Boltzmann fluid * :doc:`lineforce ` - constrain atoms to move in a line * :doc:`manifoldforce ` - restrain atoms to a manifold during minimization * :doc:`mdi/qm ` - LAMMPS operates as driver for a quantum code via the MolSSI Driver Interface (MDI) @@ -286,8 +291,8 @@ accelerated styles exist. * :doc:`nve/eff ` - NVE for nuclei and electrons in the electron force field model * :doc:`nve/limit ` - NVE with limited step length * :doc:`nve/line ` - NVE for line segments -* :doc:`nve/manifold/rattle ` - -* :doc:`nve/noforce ` - NVE without forces (v only) +* :doc:`nve/manifold/rattle ` - NVE time integration for atoms constrained to a curved surface (manifold) +* :doc:`nve/noforce ` - NVE without forces (update positions only) * :doc:`nve/sphere ` - NVE for spherical particles * :doc:`nve/bpm/sphere ` - NVE for spherical particles used in the BPM package * :doc:`nve/spin ` - NVE for a spin or spin-lattice system @@ -297,7 +302,7 @@ accelerated styles exist. * :doc:`nvt/asphere ` - NVT for aspherical particles * :doc:`nvt/body ` - NVT for body particles * :doc:`nvt/eff ` - NVE for nuclei and electrons in the electron force field model -* :doc:`nvt/manifold/rattle ` - +* :doc:`nvt/manifold/rattle ` - NVT time integration for atoms constrained to a curved surface (manifold) * :doc:`nvt/sllod ` - NVT for NEMD with SLLOD equations * :doc:`nvt/sllod/eff ` - NVT for NEMD with SLLOD equations for the electron force field model * :doc:`nvt/sphere ` - NVT for spherical particles @@ -312,17 +317,17 @@ accelerated styles exist. * :doc:`planeforce ` - constrain atoms to move in a plane * :doc:`plumed ` - wrapper on PLUMED free energy library * :doc:`poems ` - constrain clusters of atoms to move as coupled rigid bodies -* :doc:`polarize/bem/gmres ` - -* :doc:`polarize/bem/icc ` - -* :doc:`polarize/functional ` - +* :doc:`polarize/bem/gmres ` - compute induced charges at the interface between impermeable media with different dielectric constants with generalized minimum residual (GMRES) +* :doc:`polarize/bem/icc ` - compute induced charges at the interface between impermeable media with different dielectric constants with the successive over-relaxation algorithm +* :doc:`polarize/functional ` - compute induced charges at the interface between impermeable media with different dielectric constants with the energy variational approach * :doc:`pour ` - pour new atoms/molecules into a granular simulation domain -* :doc:`precession/spin ` - +* :doc:`precession/spin ` - apply a precession torque to each magnetic spin * :doc:`press/berendsen ` - pressure control by Berendsen barostat * :doc:`print ` - print text and variables during a simulation * :doc:`propel/self ` - model self-propelled particles * :doc:`property/atom ` - add customized per-atom values * :doc:`python/invoke ` - call a Python function during a simulation -* :doc:`python/move ` - call a Python function during a simulation run +* :doc:`python/move ` - move particles using a Python function during a simulation run * :doc:`qbmsst ` - quantum bath multi-scale shock technique time integrator * :doc:`qeq/comb ` - charge equilibration for COMB potential * :doc:`qeq/dynamic ` - charge equilibration via dynamic method @@ -350,21 +355,21 @@ accelerated styles exist. * :doc:`rigid/nvt ` - constrain one or more clusters of atoms to move as a rigid body with NVT integration * :doc:`rigid/nvt/small ` - constrain many small clusters of atoms to move as a rigid body with NVT integration * :doc:`rigid/small ` - constrain many small clusters of atoms to move as a rigid body with NVE integration -* :doc:`rx ` - -* :doc:`saed/vtk ` - +* :doc:`rx ` - solve reaction kinetic ODEs for a defined reaction set +* :doc:`saed/vtk ` - time-average the intensities from :doc:`compute saed ` * :doc:`setforce ` - set the force on each atom * :doc:`setforce/spin ` - set magnetic precession vectors on each atom * :doc:`shake ` - SHAKE constraints on bonds and/or angles * :doc:`shardlow ` - integration of DPD equations of motion using the Shardlow splitting * :doc:`smd ` - applied a steered MD force to a group -* :doc:`smd/adjust_dt ` - -* :doc:`smd/integrate_tlsph ` - -* :doc:`smd/integrate_ulsph ` - -* :doc:`smd/move_tri_surf ` - -* :doc:`smd/setvel ` - -* :doc:`smd/wall_surface ` - +* :doc:`smd/adjust_dt ` - calculate a new stable time increment for use with SMD integrators +* :doc:`smd/integrate_tlsph ` - explicit time integration with total Lagrangian SPH pair style +* :doc:`smd/integrate_ulsph ` - explicit time integration with updated Lagrangian SPH pair style +* :doc:`smd/move_tri_surf ` - update position and velocity near rigid surfaces using SPH integrators +* :doc:`smd/setvel ` - sets each velocity component, ignoring forces, for Smooth Mach Dynamics +* :doc:`smd/wall_surface ` - create a rigid wall with a triangulated surface for use in Smooth Mach Dynamics * :doc:`sph ` - time integration for SPH/DPDE particles -* :doc:`sph/stationary ` - +* :doc:`sph/stationary ` - update energy and density but not position or velocity in Smooth Particle Hydrodynamics * :doc:`spring ` - apply harmonic spring force to group of atoms * :doc:`spring/chunk ` - apply harmonic spring force to each chunk of atoms * :doc:`spring/rg ` - spring on radius of gyration of group of atoms @@ -372,7 +377,7 @@ accelerated styles exist. * :doc:`srd ` - stochastic rotation dynamics (SRD) * :doc:`store/force ` - store force on each atom * :doc:`store/state ` - store attributes for each atom -* :doc:`tdpd/source ` - +* :doc:`tdpd/source ` - add external concentration source * :doc:`temp/berendsen ` - temperature control by Berendsen thermostat * :doc:`temp/csld ` - canonical sampling thermostat with Langevin dynamics * :doc:`temp/csvr ` - canonical sampling thermostat with Hamiltonian dynamics @@ -381,27 +386,27 @@ accelerated styles exist. * :doc:`tfmc ` - perform force-bias Monte Carlo with time-stamped method * :doc:`tgnvt/drude ` - NVT time integration for Drude polarizable model via temperature-grouped Nose-Hoover * :doc:`tgnpt/drude ` - NPT time integration for Drude polarizable model via temperature-grouped Nose-Hoover -* :doc:`thermal/conductivity ` - Muller-Plathe kinetic energy exchange for thermal conductivity calculation -* :doc:`ti/spring ` - +* :doc:`thermal/conductivity ` - Mueller-Plathe kinetic energy exchange for thermal conductivity calculation +* :doc:`ti/spring ` - perform thermodynamic integration between a solid and an Einstein crystal * :doc:`tmd ` - guide a group of atoms to a new configuration * :doc:`ttm ` - two-temperature model for electronic/atomic coupling (replicated grid) * :doc:`ttm/grid ` - two-temperature model for electronic/atomic coupling (distributed grid) * :doc:`ttm/mod ` - enhanced two-temperature model with additional options -* :doc:`tune/kspace ` - auto-tune KSpace parameters -* :doc:`vector ` - accumulate a global vector every N timesteps -* :doc:`viscosity ` - Muller-Plathe momentum exchange for viscosity calculation +* :doc:`tune/kspace ` - auto-tune :math:`k`-space parameters +* :doc:`vector ` - accumulate a global vector every *N* timesteps +* :doc:`viscosity ` - Mueller-Plathe momentum exchange for viscosity calculation * :doc:`viscous ` - viscous damping for granular simulations * :doc:`viscous/sphere ` - viscous damping on angular velocity for granular simulations -* :doc:`wall/body/polygon ` - -* :doc:`wall/body/polyhedron ` - +* :doc:`wall/body/polygon ` - time integration for body particles of style :doc:`rounded/polygon ` +* :doc:`wall/body/polyhedron ` - time integration for body particles of style :doc:`rounded/polyhedron ` * :doc:`wall/colloid ` - Lennard-Jones wall interacting with finite-size particles * :doc:`wall/ees ` - wall for ellipsoidal particles * :doc:`wall/gran ` - frictional wall(s) for granular simulations -* :doc:`wall/gran/region ` - +* :doc:`wall/gran/region ` - :doc:`fix wall/region ` equivalent for use with granular particles * :doc:`wall/harmonic ` - harmonic spring wall -* :doc:`wall/lj1043 ` - Lennard-Jones 10-4-3 wall -* :doc:`wall/lj126 ` - Lennard-Jones 12-6 wall -* :doc:`wall/lj93 ` - Lennard-Jones 9-3 wall +* :doc:`wall/lj1043 ` - Lennard-Jones 10--4--3 wall +* :doc:`wall/lj126 ` - Lennard-Jones 12--6 wall +* :doc:`wall/lj93 ` - Lennard-Jones 9--3 wall * :doc:`wall/morse ` - Morse potential wall * :doc:`wall/piston ` - moving reflective piston wall * :doc:`wall/reflect ` - reflecting wall(s) @@ -415,7 +420,8 @@ Restrictions """""""""""" Some fix styles are part of specific packages. They are only enabled -if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. The doc pages for +if LAMMPS was built with that package. See the +:doc:`Build package ` page for more info. The doc pages for individual fixes tell if it is part of a package. Related commands 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 `, +The velocity amplitude :math:`V` can be calculated with +:doc:`compute viscosity/cos `, which enables viscosity calculation with periodic perturbation method, as described by :ref:`Hess`. 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) `. 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 ` 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 ` 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 ` command will change the simulation box +size/shape and the :doc:`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 ` 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 `. -Other parameters apply to atom type pairs within the pair style, -e.g. the prefactor "a" for :doc:`pair_style soft `. +Some parameters are global settings for the pair style (e.g., the +viscosity setting "mu" for :doc:`pair_style lubricate `). +Other parameters apply to atom type pairs within the pair style (e.g., the +prefactor :math:`a` for :doc:`pair_style 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 ` 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 ` 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 ` 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 `, 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 `, :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 ` 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 ` 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 ` 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 `), 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 ` 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 `. This version is suited for free energy calculations using :doc:`compute ti ` or :doc:`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 ` 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 ` 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 `, 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 ` 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 ` -command) for that sub-style. +IMPROTANT NOTE: If :doc:`pair_style hybrid or hybrid/overlay ` 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 ` command) for that sub-style. The *v_name* argument for keyword *pair* is the name of an :doc:`equal-style 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 ` command and the -*elaplong* keyword of :doc:`thermo_style custom ` for -details. +*elaplong* keyword of :doc:`thermo_style custom ` for details. For example, these commands would change the prefactor coefficient of the :doc:`pair_style 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 ` 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 `), 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 `), +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 `. None of the :doc:`fix_modify ` options +No information about this fix is written to +:doc:`binary restart files `. +None of the :doc:`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 `. No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. Restrictions """""""""""" @@ -310,7 +312,8 @@ Restrictions Related commands """""""""""""""" -:doc:`compute fep `, :doc:`fix adapt `, :doc:`compute ti `, :doc:`pair_style \*/soft ` +:doc:`compute fep `, :doc:`fix adapt `, +:doc:`compute ti `, :doc:`pair_style \*/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 `, 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 `. 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 ` 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 ` 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 ` 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 ` 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 ` 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 `. Note that this energy is a fictitious quantity but is needed so that the :doc:`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 ` *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 ` 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 `. 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 ` command. @@ -157,7 +161,7 @@ the :doc:`run ` command. The forces due to this fix are imposed during an energy minimization, invoked by the :doc:`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 `, 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 `. +No information about this fix is written to +:doc:`binary restart files `. The :doc:`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 `. Note that this is a fictitious quantity but is needed so that the :doc:`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 ` *respa* option is supported by this fix. This allows to set at which level of the :doc:`r-RESPA ` @@ -74,7 +75,7 @@ accessed by various :doc:`output commands `. 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 ` command. @@ -99,9 +100,9 @@ invoked by the :doc:`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 -` 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 ` 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 `. This fix computes a global scalar which can be accessed by various :doc:`output commands `. 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 ` 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 -` doc page for more information about the implementation -of AMOEBA and HIPPO in LAMMPS. +AMOEBA and HIPPO force fields. See the :doc:`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 ` 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 -` command following the data file name. +the data file match those specified in the :doc:`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 `. This fix computes a global scalar which can be accessed by various :doc:`output commands `. 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 ` command. @@ -161,8 +163,8 @@ Restrictions """""""""""" To function as expected this fix command must be issued *before* a -:doc:`read_data ` command but *after* a :doc:`read_restart -` command. +:doc:`read_data ` command but *after* a +:doc:`read_restart ` command. This fix can only be used if LAMMPS was built with the AMOEBA package. See the :doc:`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 ` command, e.g. Angstroms for units = real or metal. +:doc:`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 ` 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 `. None of the :doc:`fix_modify ` options +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`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 `. No parameter of this fix can be used with the *start/stop* keywords of -the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. 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 ` page for more info. +LAMMPS was built with that package. See the +:doc:`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 atc @@ -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 `. 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 ` 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 ` 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 `, resulting +integration displacements (e.g., via :doc:`fix nvt `), 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 ` command. It must be defined with side = *in*\ -. Swap attempts occur only between atoms that are both within the +:doc:`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 `, :doc:`gravity `, `, :doc:`temp/rescale `, and :doc:`wall fixes `. 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 ` *energy* option for that fix. The doc pages for individual :doc:`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 `. 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 ` 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 ` 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 ` such as the :doc:`fix ave/chunk ` or :doc:`dump custom ` commands. +per-atom averages can be used by other :doc:`output commands ` +such as the :doc:`fix ave/chunk ` or :doc:`dump custom ` +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 ` or :doc:`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 ` command. +compute, fix, or variable, then see the :doc:`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 ` -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 ` 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 ` 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 ` command via its xu,yu,zu - attributes. + which can be provided by the + :doc:`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 `. 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 `. 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 `. 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 `. 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 ` 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 `. 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 `. None of the :doc:`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 `. +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`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 `. This fix produces a per-atom vector or array which can be accessed by various :doc:`output commands `. 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 ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. Restrictions """""""""""" @@ -173,7 +184,8 @@ Restrictions Related commands """""""""""""""" -:doc:`compute `, :doc:`fix ave/histo `, :doc:`fix ave/chunk `, :doc:`fix ave/time `, +:doc:`compute `, :doc:`fix ave/histo `, +:doc:`fix ave/chunk `, :doc:`fix ave/time `, :doc:`variable `, Default diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst index cda706a217..a014e587eb 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 ` 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:: @@ -71,23 +71,27 @@ Examples fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running -**NOTE:** -If you are trying to replace a deprecated fix ave/spatial command -with the newer, more flexible fix ave/chunk and :doc:`compute chunk/atom ` commands, you simply need to split -the fix ave/spatial arguments across the two new commands. For -example, this command: +.. note:: -.. code-block:: LAMMPS + .. versionchanged:: 31May2016 - fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile + If you are trying to replace a deprecated fix ave/spatial command + with the newer, more flexible fix ave/chunk and :doc:`compute + chunk/atom ` commands, you simply need to split + the fix ave/spatial arguments across the two new commands. For + example, this command: -could be replaced by: + .. code-block:: LAMMPS -.. code-block:: LAMMPS + fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile - compute cc1 flow chunk/atom bin/1d y 0.0 1.0 - fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile + could be replaced by: + + .. code-block:: LAMMPS + + compute cc1 flow chunk/atom bin/1d y 0.0 1.0 + fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile Description """"""""""" @@ -139,19 +143,19 @@ produce global quantities. 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/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 ` command creates, in this case, a per-atom -array with 3 columns: +array with three columns: .. code-block:: LAMMPS @@ -161,99 +165,109 @@ 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 ` 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 ` 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 - ` 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 ` 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 ` 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 ` 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 ` 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 ` 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 KE = DOF/2 k T, where KE = total kinetic energy of the -chunk of atoms (sum of 1/2 m v\^2), DOF = the total number of degrees -of freedom for all atoms in the chunk, k = Boltzmann constant, and T = -temperature. +The *temp* value means the temperature is computed for each chunk, +by the formula -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 ` command, and cdof = -0.0. This gives the usual formula for temperature. +.. math:: + + \text{KE} = \frac{\text{DOF}}{2} k_B T, + +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 :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 ` 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 `, or -:doc:`fix shake ` or :doc:`fix rigid `. This is -because those degrees of freedom (e.g. a constrained bond) could apply +such as :doc:`compute temp/partial `, +:doc:`fix shake `, or :doc:`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 @@ -269,32 +283,32 @@ 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 `. See -the discussion above for how I can be specified with a wildcard +their own compute styles and :doc:`add them to LAMMPS `. +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 `. 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 `. 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 @@ -307,107 +321,107 @@ 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 ` command, or re-defining the fix by -re-specifying it. +the :doc:`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 ` 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 ` 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 ` or the entire molecule by :doc:`fix rigid/small `, *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 @@ -420,10 +434,10 @@ 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. @@ -438,34 +452,33 @@ 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 ` command supports them. The OrigID column is only used if the *compress* keyword was set to *yes* for the :doc:`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 ` 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 ` is *box* or -*lattice*, the coordinate values will be in distance :doc:`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 `. +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 `. @@ -481,20 +494,21 @@ relevant to this fix. This fix computes a global array of values which can be accessed by various :doc:`output commands `. 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 ` 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 ` 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. @@ -509,7 +523,8 @@ Restrictions Related commands """""""""""""""" -:doc:`compute `, :doc:`fix ave/atom `, :doc:`fix ave/histo `, :doc:`fix ave/time `, +:doc:`compute `, :doc:`fix ave/atom `, +:doc:`fix ave/histo `, :doc:`fix ave/time `, :doc:`variable `, :doc:`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 ` or used by other :doc:`output commands ` such as :doc:`thermo_style custom `, and can also be written to a file. See the -:doc:`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 ` or used by other +:doc:`output commands ` such as +:doc:`thermo_style custom `, and can also be written to a file. +See the :doc:`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 ` or :doc:`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 `, :doc:`fix ave/atom `, or +from a compute, fix, or variable, then see the +:doc:`fix ave/chunk `, :doc:`fix ave/atom `, or :doc:`fix ave/histo ` commands. If you wish to convert a -per-atom quantity into a single global value, see the :doc:`compute reduce ` command. +per-atom quantity into a single global value, see the +:doc:`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 -` 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 +` 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 ` 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 ` or other fixes such as :doc:`fix nvt ` +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 ` +or other fixes such as :doc:`fix nvt ` or :doc:`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 `. -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 `. +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 `. -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 ` 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 ` 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 ` 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 ` +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 ` -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 `. None of the :doc:`fix_modify ` options -are relevant to this fix. +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`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 `. 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 `. +later processing step (e.g., when using them in a :doc:`variable `). No parameter of this fix can be used with the *start/stop* keywords of the :doc:`run ` command. This fix is not invoked during :doc:`energy minimization `. @@ -368,7 +386,8 @@ Related commands """""""""""""""" :doc:`fix ave/correlate/long `, -:doc:`compute `, :doc:`fix ave/time `, :doc:`fix ave/atom `, :doc:`fix ave/chunk `, +:doc:`compute `, :doc:`fix ave/time `, +:doc:`fix ave/atom `, :doc:`fix ave/chunk `, :doc:`fix ave/histo `, :doc:`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 ` 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 `. +This fix is similar in spirit and syntax to the +:doc:`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) ` 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 ` page for details. +evaluation of an equal-style variable. See the +:doc:`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 ` 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 ` 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 ` doc page. +For the meaning of the additional optional keywords, see the +:doc:`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 ` page for more info. +LAMMPS was built with that package. See the +:doc:`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 ` 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 ` command are as follows: +type = auto, start = 0, no file output, title 1,2 = strings as described on the :doc:`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 ` 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 ` 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 ` 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 ` 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 ` 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 ` or other fixes such as :doc:`fix nvt ` +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 ` +or other fixes such as :doc:`fix nvt ` or :doc:`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 `. +write code for their own compute styles and +:doc:`add them to LAMMPS `. -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 `. +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 `. -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 ` 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 ` 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 ` 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 `. None of the :doc:`fix_modify ` options -are relevant to this fix. +No information about this fix is written to +:doc:`binary restart files `. +None of the :doc:`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 `. 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 ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. +This fix is not invoked during :doc:`energy minimization `. Restrictions """""""""""" @@ -379,7 +389,8 @@ Restrictions Related commands """""""""""""""" -:doc:`compute `, :doc:`fix ave/atom `, :doc:`fix ave/chunk `, :doc:`fix ave/time `, +:doc:`compute `, :doc:`fix ave/atom `, +:doc:`fix ave/chunk `, :doc:`fix ave/time `, :doc:`variable `, :doc:`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 ` 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 ` such as :doc:`thermo_style custom `, and can also be written to a @@ -86,9 +86,11 @@ Each listed value can be the result of a :doc:`compute ` or :doc:`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 `, :doc:`fix ave/atom `, +from a compute, fix, or variable, then see the +:doc:`fix ave/chunk `, :doc:`fix ave/atom `, or :doc:`fix ave/histo ` commands. If you wish to sum a -per-atom quantity into a single global quantity, see the :doc:`compute reduce ` command. +per-atom quantity into a single global quantity, see the +:doc:`compute reduce ` command. :doc:`Computes ` 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 -` 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 +` 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 ` 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 ` or other fixes such as :doc:`fix nvt ` or :doc:`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 `. @@ -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 ` 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 `. -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 ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. Restrictions """""""""""" @@ -373,7 +378,8 @@ Restrictions Related commands """""""""""""""" -:doc:`compute `, :doc:`fix ave/atom `, :doc:`fix ave/chunk `, :doc:`fix ave/histo `, +:doc:`compute `, :doc:`fix ave/atom `, +:doc:`fix ave/chunk `, :doc:`fix ave/histo `, :doc:`variable `, :doc:`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 `, 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 `\ . 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 `. +No information about this fix is written to +:doc:`binary restart files `. The :doc:`fix_modify ` *respa* option is supported by this fix. This allows to set at which level of the :doc:`r-RESPA ` 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 `. 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 ` 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 ` which combine -pair styles with different computational cost. In these cases, the +:doc:`hybrid pair style simulations ` 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 ` command in :ref:`this section of the balance command ` doc page. That section + :doc:`balance ` command in :ref:`this section of the balance + command ` 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 ` commands. Note that the :doc:`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 ` 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 ` 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 ` command. Thus you should benchmark + and communication overheads (e.g., in the PPPM solver used via the + :doc:`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 ` and :doc:`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 `_ *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 `. None of the :doc:`fix_modify ` options -are relevant to this fix. +No information about this fix is written to +:doc:`binary restart files `. None of the +:doc:`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 `. The scalar and vector values calculated -by this fix are "intensive". +These quantities can be accessed by various +:doc:`output commands `. 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 ` command. This fix is not invoked during :doc:`energy minimization `. +the :doc:`run ` command. This fix is not invoked during +:doc:`energy minimization `. ---------- 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 ` +:doc:`comm_style tiled `\ . Related commands """""""""""""""" diff --git a/doc/src/fix_eos_table_rx.rst b/doc/src/fix_eos_table_rx.rst index 2e91b7dd88..c9f134f985 100644 --- a/doc/src/fix_eos_table_rx.rst +++ b/doc/src/fix_eos_table_rx.rst @@ -45,14 +45,14 @@ computed according to the following relation: .. math:: - U_{i} = \displaystyle\sum_{j=1}^{m} c_{i,j}(u_{j} + \Delta H_{f,j}) + \frac{3k_{b}T}{2} + Nk_{b}T \\ + U_{i} = \displaystyle\sum_{j=1}^{m} c_{i,j}(u_{j} + \Delta H_{f,j}) + \frac{3k_{B}T}{2} + Nk_{B}T \\ where *m* is the number of species, :math:`c_{i,j}` is the concentration of species *j* in particle *i*, :math:`u_j` is the internal energy of species j, :math:`\Delta H_{f,j} is the heat of formation of species *j*, N is the number of molecules represented -by the coarse-grained particle, :math:`k_b` is the Boltzmann constant, -and *T* is the temperature of the system. Additionally, it is +by the coarse-grained particle, :math:`k_B` is the Boltzmann constant, +and :math:`T` is the temperature of the system. Additionally, it is possible to modify the concentration-dependent particle internal energy relation by adding an energy correction, temperature-dependent correction, and/or a molecule-dependent correction. An energy diff --git a/doc/src/fix_gcmc.rst b/doc/src/fix_gcmc.rst index 760f41e186..62b858a0af 100644 --- a/doc/src/fix_gcmc.rst +++ b/doc/src/fix_gcmc.rst @@ -259,9 +259,9 @@ pressure of the fictitious gas reservoir by: .. math:: \mu^{id} = & k T \ln{\rho \Lambda^3} \\ - = & k T \ln{\frac{\phi P \Lambda^3}{k T}} + = & k T \ln{\frac{\phi P \Lambda^3}{k_B T}} -where *k* is Boltzman's constant, *T* is the user-specified +where :math:`k_B` is the Boltzmann constant, :math:`T` is the user-specified temperature, :math:`\rho` is the number density, *P* is the pressure, and :math:`\phi` is the fugacity coefficient. The constant :math:`\Lambda` is required for dimensional consistency. For all unit @@ -269,7 +269,7 @@ styles except *lj* it is defined as the thermal de Broglie wavelength .. math:: - \Lambda = \sqrt{ \frac{h^2}{2 \pi m k T}} + \Lambda = \sqrt{ \frac{h^2}{2 \pi m k_B T}} where *h* is Planck's constant, and *m* is the mass of the exchanged atom or molecule. For unit style *lj*, :math:`\Lambda` is simply set to @@ -320,7 +320,7 @@ this will ensure roughly the same behavior whether or not the *full_energy* option is used. Inserted atoms and molecules are assigned random velocities based on -the specified temperature *T*. Because the relative velocity of all +the specified temperature :math:`T`. Because the relative velocity of all atoms in the molecule is zero, this may result in inserted molecules that are systematically too cold. In addition, the intramolecular potential energy of the inserted molecule may cause the kinetic energy diff --git a/doc/src/fix_langevin.rst b/doc/src/fix_langevin.rst index 5979155799..50c1489d7c 100644 --- a/doc/src/fix_langevin.rst +++ b/doc/src/fix_langevin.rst @@ -81,11 +81,11 @@ the particle's velocity. The proportionality constant for each atom is computed as :math:`\frac{m}{\mathrm{damp}}`, where *m* is the mass of the particle and damp is the damping factor specified by the user. -:math:`F_r` is a force due to solvent atoms at a temperature *T* +:math:`F_r` is a force due to solvent atoms at a temperature :math:`T` randomly bumping into the particle. As derived from the fluctuation/dissipation theorem, its magnitude as shown above is proportional to :math:`\sqrt{\frac{k_B T m}{dt~\mathrm{damp}}}`, where -:math:`k_B` is the Boltzmann constant, *T* is the desired temperature, +:math:`k_B` is the Boltzmann constant, :math:`T` is the desired temperature, *m* is the mass of the particle, *dt* is the timestep size, and damp is the damping factor. Random numbers are used to randomize the direction and magnitude of this force as described in :ref:`(Dunweg) `, 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_nh.rst b/doc/src/fix_nh.rst index cb9e6ba61e..5e8f313323 100644 --- a/doc/src/fix_nh.rst +++ b/doc/src/fix_nh.rst @@ -208,9 +208,9 @@ The relaxation rate of the barostat is set by its inertia :math:`W`: .. math:: - W = (N + 1) k T_{\rm target} P_{\rm damp}^2 + W = (N + 1) k_B T_{\rm target} P_{\rm damp}^2 -where :math:`N` is the number of atoms, :math:`k` is the Boltzmann constant, +where :math:`N` is the number of atoms, :math:`k_B` is the Boltzmann constant, and :math:`T_{\rm target}` is the target temperature of the barostat :ref:`(Martyna) `. If a thermostat is defined, :math:`T_{\rm target}` is the target temperature of the thermostat. If a thermostat is not defined, :math:`T_{\rm target}` diff --git a/doc/src/fix_nphug.rst b/doc/src/fix_nphug.rst index b45cfe964f..1cedfa909a 100644 --- a/doc/src/fix_nphug.rst +++ b/doc/src/fix_nphug.rst @@ -88,20 +88,23 @@ target temperature Tt obtained from the following equation: T_t - T = \frac{\left(\frac{1}{2}\left(P + P_0\right)\left(V_0 - V\right) + E_0 - E\right)}{N_{dof} k_B } = \Delta -where *T* and :math:`T_t` are the instantaneous and target temperatures, -*P* and :math:`P_0` are the instantaneous and reference pressures or axial stresses, -depending on whether hydrostatic or uniaxial compression is being -performed, *V* and :math:`V_0` are the instantaneous and reference volumes, -*E* and :math:`E_0` are the instantaneous and reference internal energy (potential -plus kinetic), :math:`N_{dof}` is the number of degrees of freedom used in the -definition of temperature, and :math:`k_B` is the Boltzmann constant. :math:`\Delta` is the -negative deviation of the instantaneous temperature from the target temperature. -When the system reaches a stable equilibrium, the value of :math:`\Delta` should -fluctuate about zero. +where :math:`T` and :math:`T_t` are the instantaneous and target +temperatures, *P* and :math:`P_0` are the instantaneous and reference +pressures or axial stresses, depending on whether hydrostatic or +uniaxial compression is being performed, *V* and :math:`V_0` are the +instantaneous and reference volumes, *E* and :math:`E_0` are the +instantaneous and reference internal energy (potential plus kinetic), +:math:`N_{dof}` is the number of degrees of freedom used in the +definition of temperature, and :math:`k_B` is the Boltzmann +constant. :math:`\Delta` is the negative deviation of the instantaneous +temperature from the target temperature. When the system reaches a +stable equilibrium, the value of :math:`\Delta` should fluctuate about +zero. -The values of :math:`E_0`, :math:`V_0`, and :math:`P_0` are the instantaneous values at the start of -the simulation. These can be overridden using the fix_modify keywords *e0*, -*v0*, and *p0* described below. +The values of :math:`E_0`, :math:`V_0`, and :math:`P_0` are the +instantaneous values at the start of the simulation. These can be +overridden using the fix_modify keywords *e0*, *v0*, and *p0* described +below. ---------- diff --git a/doc/src/fix_nve_dotc_langevin.rst b/doc/src/fix_nve_dotc_langevin.rst index c2835aaccd..e47e8f4a2a 100644 --- a/doc/src/fix_nve_dotc_langevin.rst +++ b/doc/src/fix_nve_dotc_langevin.rst @@ -73,11 +73,11 @@ the particle's velocity. The proportionality constant for each atom is computed as :math:`\frac{m}{\mathrm{damp}}`, where *m* is the mass of the particle and damp is the damping factor specified by the user. -:math:`F_r` is a force due to solvent atoms at a temperature *T* +:math:`F_r` is a force due to solvent atoms at a temperature :math:`T` randomly bumping into the particle. As derived from the fluctuation/dissipation theorem, its magnitude as shown above is proportional to :math:`\sqrt{\frac{k_B T m}{dt~\mathrm{damp}}}`, where -:math:`k_B` is the Boltzmann constant, *T* is the desired temperature, +:math:`k_B` is the Boltzmann constant, :math:`T` is the desired temperature, *m* is the mass of the particle, *dt* is the timestep size, and damp is the damping factor. Random numbers are used to randomize the direction and magnitude of this force as described in :ref:`(Dunweg) `, 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 `. The :doc:`fix_modify ` *energy* option is supported by diff --git a/doc/src/fix_viscous.rst b/doc/src/fix_viscous.rst index 45c31e10cf..6c48cb5f12 100644 --- a/doc/src/fix_viscous.rst +++ b/doc/src/fix_viscous.rst @@ -57,12 +57,12 @@ multiple times to adjust :math:`\gamma` for several atom types. self-consistent. In a Brownian dynamics context, :math:`\gamma = \frac{k_B T}{D}`, where -:math:`k_B =` Boltzmann's constant, *T* = temperature, and *D* = particle -diffusion coefficient. *D* can be written as :math:`\frac{k_B T}{3 \pi -\eta d}`, where :math:`\eta =` dynamic viscosity of the frictional fluid -and d = diameter of particle. This means :math:`\gamma = 3 \pi \eta d`, -and thus is proportional to the viscosity of the fluid and the particle -diameter. +:math:`k_B =` Boltzmann's constant, :math:`T` = temperature, and *D* = +particle diffusion coefficient. *D* can be written as :math:`\frac{k_B +T}{3 \pi \eta d}`, where :math:`\eta =` dynamic viscosity of the +frictional fluid and d = diameter of particle. This means :math:`\gamma += 3 \pi \eta d`, and thus is proportional to the viscosity of the fluid +and the particle diameter. In the current implementation, rather than have the user specify a viscosity, :math:`\gamma` is specified directly in force/velocity units. diff --git a/doc/src/fix_widom.rst b/doc/src/fix_widom.rst index 34b9ae44f6..5be93100b3 100644 --- a/doc/src/fix_widom.rst +++ b/doc/src/fix_widom.rst @@ -100,11 +100,11 @@ The excess chemical potential mu_ex is defined as: .. math:: - \mu_{ex} = -kT \ln(<\exp(-(U_{N+1}-U_{N})/{kT})>) + \mu_{ex} = -kT \ln(<\exp(-(U_{N+1}-U_{N})/{k_B T})>) -where *k* is Boltzman's constant, *T* is the user-specified temperature, -U_N and U_{N+1} is the potential energy of the system with N and N+1 -particles. +where :math:`k_B` is the Boltzmann constant, :math:`T` is the +user-specified temperature, :math:`U_N` and :math:`U_{N+1}` is the +potential energy of the system with :math:`N` and :math:`N+1` particles. The *full_energy* option means that the fix calculates the total potential energy of the entire simulated system, instead of just the diff --git a/doc/src/group.rst b/doc/src/group.rst index 9d93e949f9..5cdbfb5c13 100644 --- a/doc/src/group.rst +++ b/doc/src/group.rst @@ -6,12 +6,12 @@ group command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS group ID style args * ID = user-defined name of the group -* style = *delete* or *clear* or *empty* or *region* or *type* or *id* or *molecule* or *variable* or *include* or *subtract* or *union* or *intersect* or *dynamic* or *static* +* style = *delete* or *clear* or *empty* or *region* or *type* or *id* or *molecule* or *variable* or *include* or *subtract* or *union* or *intersect* or *dynamic* or *static* .. parsed-literal:: @@ -87,8 +87,8 @@ atoms to the group. LAMMPS commands operate on groups of atoms, you should think carefully about whether making a group dynamic makes sense for your model. -A group with the ID *all* is predefined. All atoms belong to this -group. This group cannot be deleted, or made dynamic. +A group with the ID *all* is predefined. All atoms belong to this group. +This group cannot be deleted, or made dynamic. The *delete* style removes the named group and un-assigns all atoms that were assigned to that group. Since there is a restriction (see @@ -99,9 +99,9 @@ been used to define a current :doc:`fix ` or :doc:`compute ` or :doc:`dump `. The *clear* style un-assigns all atoms that were assigned to that -group. This may be dangerous to do during a simulation run, -e.g. using the :doc:`run every ` command if a fix or compute or -other operation expects the atoms in the group to remain constant, but +group. This may be dangerous to do during a simulation run +(e.g., using the :doc:`run every ` command if a fix or compute or +other operation expects the atoms in the group to remain constant), but LAMMPS does not check for this. The *empty* style creates an empty group, which is useful for commands @@ -115,7 +115,7 @@ the region volume. The *type*, *id*, and *molecule* styles put all atoms with the specified atom types, atom IDs, or molecule IDs into the group. These -3 styles can use arguments specified in one of two formats. +three styles can use arguments specified in one of two formats. The first format is a list of values (types or IDs). For example, the second command in the examples above puts all atoms of type 3 or 4 into @@ -124,15 +124,15 @@ colon-separated sequence ``A:B`` or ``A:B:C``, as in two of the examples above. A "sequence" generates a sequence of values (types or IDs), with an optional increment. The first example with ``500:1000`` has the default increment of 1 and would add all atom IDs from 500 to 1000 -(inclusive) to the group sub, along with 10,25,50 since they also +(inclusive) to the group sub, along with 10, 25, and 50 since they also appear in the list of values. The second example with ``100:10000:10`` uses an increment of 10 and would thus would add atoms IDs -100,110,120, ... 9990,10000 to the group sub. +:math:`100, 110, 120, \dots, 9990, 10000` to the group sub. The second format is a *logical* followed by one or two values (type or ID). The 7 valid logicals are listed above. All the logicals -except <> take a single argument. The third example above adds all -atoms with IDs from 1 to 150 to the group named *sub*\ . The logical <> +except ``<>`` take a single argument. The third example above adds all +atoms with IDs from 1 to 150 to the group named *sub*\ . The logical ``<>`` means "between" and takes 2 arguments. The fourth example above adds all atoms belonging to molecules with IDs from 50 to 250 (inclusive) to the group named polyA. @@ -146,14 +146,14 @@ to the specified group. Atom-style variables can specify formulas that include thermodynamic quantities, per-atom values such as atom coordinates, or per-atom quantities calculated by computes, fixes, or other variables. They -can also include Boolean logic where 2 numeric values are compared to -yield a 1 or 0 (effectively a true or false). Thus using the -*variable* style, is a general way to flag specific atoms to include +can also include Boolean logic where two numeric values are compared to +yield a 1 or 0 (effectively a true or false). Thus, using the +*variable* style is a general way to flag specific atoms to include or exclude from a group. For example, these lines define a variable "eatom" that calculates the potential energy of each atom and includes it in the group if its -potential energy is above the threshold value -3.0. +potential energy is above the threshold value :math:`-3.0`. .. code-block:: LAMMPS @@ -252,7 +252,7 @@ arrays as arguments. The assignment of atoms to a dynamic group is done at the beginning of each run and on every timestep that is a multiple of *N*\ , which is -the argument for the *every* keyword (N = 1 is the default). For an +the argument for the *every* keyword (:math:`N = 1` is the default). For an energy minimization, via the :doc:`minimize ` command, an assignment is made at the beginning of the minimization, but not during the iterations of the minimizer. @@ -265,8 +265,8 @@ lists and ghost atoms are current, and both intermolecular and intramolecular forces have been calculated based on the new coordinates. Thus the region criterion, if applied, should be accurate. Also, any computes invoked by an atom-style variable should -use updated information for that timestep, e.g. potential energy/atom -or coordination number/atom. Similarly, fixes or computes which are +use updated information for that timestep (e.g., potential energy/atom +or coordination number/atom). Similarly, fixes or computes which are invoked after that point in the timestep, should operate on the new group of atoms. @@ -277,7 +277,7 @@ group of atoms. between reneighboring events. Thus if you want to include all atoms on the left side of the simulation box, you probably want to set the left boundary of the region to be outside the simulation box by some - reasonable amount (e.g. up to the cutoff of the potential), else they + reasonable amount (e.g., up to the cutoff of the potential), else they may be excluded from the dynamic region. Here is an example of using a dynamic group to shrink the set of atoms @@ -318,7 +318,7 @@ Restrictions """""""""""" There can be no more than 32 groups defined at one time, including -"all". +"all." The parent group of a dynamic group cannot itself be a dynamic group. diff --git a/doc/src/if.rst b/doc/src/if.rst index d40eca0ba8..e717457425 100644 --- a/doc/src/if.rst +++ b/doc/src/if.rst @@ -6,7 +6,7 @@ if command Syntax """""" -.. parsed-literal:: +.. code-block:: LAMMPS if boolean then t1 t2 ... elif boolean f1 f2 ... elif boolean f1 f2 ... else e1 e2 ... @@ -58,14 +58,14 @@ Boolean expression is FALSE, then no commands are executed. The syntax for Boolean expressions is described below. -Each command (t1, f1, e1, etc) can be any valid LAMMPS input script +Each command (t1, f1, e1, etc.) can be any valid LAMMPS input script command. If the command is more than one word, it must enclosed in quotes, so it will be treated as a single argument, as in the examples above. .. note:: - If a command itself requires a quoted argument (e.g. a + If a command itself requires a quoted argument (e.g., a :doc:`print ` command), then double and single quotes can be used and nested in the usual manner, as in the examples above and below. The :doc:`Commands parse ` page has more details on @@ -153,33 +153,33 @@ and Boolean operators: A == B, A != B, A < B, A <= B, A > B, A >= B, A && B, A \|\| B, A \|\^ B, !A -Each A and B is a number or string or a variable reference like $a or -${abc}, or A or B can be another Boolean expression. +Each A and B is a number or string or a variable reference like ``$a`` or +``${abc}``, or A or B can be another Boolean expression. Note that all variables used will be substituted for before the Boolean expression in evaluated. A variable can produce a number, -like an :doc:`equal-style variable `. Or it can produce a +like an :doc:`equal-style variable `, or it can produce a string, like an :doc:`index-style variable `. -The Boolean operators "==" and "!=" can operate on a pair or strings +The Boolean operators ``==`` and ``!=`` can operate on a pair or strings or numbers. They cannot compare a number to a string. All the other Boolean operations can only operate on numbers. Expressions are evaluated left to right and have the usual C-style -precedence: the unary logical NOT operator "!" has the highest -precedence, the 4 relational operators "<", "<=", ">", and ">=" are -next; the two remaining relational operators "==" and "!=" are next; -then the logical AND operator "&&"; and finally the logical OR -operator "\|\|" and logical XOR (exclusive or) operator "\|\^" have +precedence: the unary logical NOT operator ``!`` has the highest +precedence, the 4 relational operators ``<``, ``<=``, ``>``, and ``>=`` are +next; the two remaining relational operators ``==`` and ``!=`` are next; +then the logical AND operator ``&&``; and finally the logical OR +operator ``||`` and logical XOR (exclusive or) operator ``|^`` have the lowest precedence. Parenthesis can be used to group one or more portions of an expression and/or enforce a different order of evaluation than what would occur with the default precedence. -When the 6 relational operators (first 6 in list above) compare 2 +When the six relational operators (first six in list above) compare two numbers, they return either a 1.0 or 0.0 depending on whether the relationship between A and B is TRUE or FALSE. -When the 3 logical operators (last 3 in list above) compare 2 numbers, +When the three logical operators (last three in list above) compare two numbers, they also return either a 1.0 or 0.0 depending on whether the relationship between A and B is TRUE or FALSE (or just A). The logical AND operator will return 1.0 if both its arguments are 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/pair_dpd_ext.rst b/doc/src/pair_dpd_ext.rst index 88395f1c73..54d1e4bca3 100644 --- a/doc/src/pair_dpd_ext.rst +++ b/doc/src/pair_dpd_ext.rst @@ -80,8 +80,8 @@ the corresponding cutoff, :math:`w_{\alpha} ( r ) = ( 1 - r / \bar{r}_c )^{s_{\alpha}}`, :math:`\alpha \equiv ( \parallel, \perp )`, are weight functions with coefficients :math:`s_\alpha` that vary between 0 and 1, :math:`\bar{r}_c` is the corresponding cutoff, :math:`\mathbf{I}` is the -unit matrix, :math:`\sigma_{\alpha} = \sqrt{2 k T \gamma_{\alpha}}`, -where :math:`k` is the Boltzmann constant and :math:`T` is the +unit matrix, :math:`\sigma_{\alpha} = \sqrt{2 k_B T \gamma_{\alpha}}`, +where :math:`k_B` is the Boltzmann constant and :math:`T` is the temperature in the pair\_style command. For the style *dpd/ext/tstat*, the force on atom I due to atom J is @@ -121,7 +121,7 @@ as in the examples above: The last coefficient is optional. If not specified, the global DPD cutoff is used. Note that :math:`\sigma`'s are set equal to -:math:`\sqrt{2 k T \gamma}`, where :math:`T` is the temperature set by +:math:`\sqrt{2 k_B T \gamma}`, where :math:`T` is the temperature set by the :doc:`pair_style ` command so it does not need to be specified. 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 ` command as in the examples @@ -41,7 +42,7 @@ above, or in the data file or restart files read by the :doc:`read_data ` or :doc:`read_restart ` commands: -* :math:`k` (energy units) +* :math:`k` (energy/distance^2 units) * :math:`r_c` (distance units) ---------- diff --git a/doc/src/pair_meam.rst b/doc/src/pair_meam.rst index eac8449b21..987ff3a671 100644 --- a/doc/src/pair_meam.rst +++ b/doc/src/pair_meam.rst @@ -238,6 +238,7 @@ The recognized keywords for the parameter file are as follows: lin = linear structure (180 degree angle) zig = zigzag structure with a uniform angle tri = H2O-like structure that has an angle + sc = simple cubic nn2(I,J) = turn on second-nearest neighbor MEAM formulation for I-J pair (see for example :ref:`(Lee) `). 0 = second-nearest neighbor formulation off 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 ` 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 ` +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) `. Chains of segments are -converted to these (semi-)infinite CNTs bases on an approximate -chain approach outlined in :ref:`(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 ` -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) ` and :ref:`(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) ` and -:ref:`(Volkov2) `. +.. versionchanged:: TBD -The potential requires tabulated data provided in a single ASCII -text file specified in the :doc:`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) `. +Chains of segments are converted to these (semi-)infinite CNTs bases +on an approximate chain approach outlined in :ref:`(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 ` 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 `), 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 `_ - 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 + `_ -.. 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 ` -shift, table, and tail options. +These pair styles does not support the :doc:`pair_modify +` shift, table, and tail options. -The *mesocnt* pair style do not write their information to :doc:`binary restart files `, -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 `, 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 ` 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 ` 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 +` page for more info. -This pair potential requires the :doc:`newton ` setting to be +These pair styles require the :doc:`newton ` setting to be "on" for pair interactions. +These pair styles require all 3 :doc:`special_bonds lj +` settings to be non-zero for proper neighbor list +construction. + +Pair style *mesocnt/viscous* requires you to use the :doc:`comm_modify +vel yes ` 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..ff5e7a2d75 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -278,7 +278,8 @@ accelerated styles exist. * :doc:`meam ` - modified embedded atom method (MEAM) in C * :doc:`meam/spline ` - splined version of MEAM * :doc:`meam/sw/spline ` - splined version of MEAM with a Stillinger-Weber term -* :doc:`mesocnt ` - mesoscale model for (carbon) nanotubes +* :doc:`mesocnt ` - mesoscopic vdW potential for (carbon) nanotubes +* :doc:`mesocnt/viscous ` - mesoscopic vdW potential for (carbon) nanotubes with friction * :doc:`mgpt ` - simplified model generalized pseudopotential theory (MGPT) potential * :doc:`mesont/tpm ` - nanotubes mesoscopic force field * :doc:`mie/cut ` - Mie potential diff --git a/doc/src/pair_ufm.rst b/doc/src/pair_ufm.rst index 22438d559b..5de0b91ee7 100644 --- a/doc/src/pair_ufm.rst +++ b/doc/src/pair_ufm.rst @@ -43,7 +43,7 @@ Style *ufm* computes pairwise interactions using the Uhlenbeck-Ford model (UFM) where :math:`r_c` is the cutoff, :math:`\sigma` is a distance-scale and :math:`\epsilon` is an energy-scale, i.e., a product of Boltzmann constant -:math:`k_B`, temperature *T* and the Uhlenbeck-Ford p-parameter which +:math:`k_B`, temperature :math:`T` and the Uhlenbeck-Ford p-parameter which is responsible to control the softness of the interactions :ref:`(Paula Leite2017) `. This model is useful as a reference system for fluid-phase free-energy calculations :ref:`(Paula Leite2016) `. diff --git a/doc/src/read_data.rst b/doc/src/read_data.rst index 853d86785e..bcde47e970 100644 --- a/doc/src/read_data.rst +++ b/doc/src/read_data.rst @@ -631,7 +631,7 @@ of analysis. * - edpd - atom-ID atom-type edpd_temp edpd_cv x y z * - electron - - atom-ID atom-type q spin eradius x y z + - atom-ID atom-type q espin eradius x y z * - ellipsoid - atom-ID atom-type ellipsoidflag density x y z * - full @@ -663,7 +663,7 @@ of analysis. * - tri - atom-ID molecule-ID atom-type triangleflag density x y z * - wavepacket - - atom-ID atom-type charge spin eradius etag cs_re cs_im x y z + - atom-ID atom-type charge espin eradius etag cs_re cs_im x y z * - hybrid - atom-ID atom-type x y z sub-style1 sub-style2 ... @@ -680,11 +680,12 @@ The per-atom values have these meanings and units, listed alphabetically: * cv = heat capacity (need units) for SPH particles * density = density of particle (mass/distance\^3 or mass/distance\^2 or mass/distance units, depending on dimensionality of particle) * diameter = diameter of spherical atom (distance units) -* esph = energy (need units) for SPH particles * edpd_temp = temperature for eDPD particles (temperature units) * edpd_cv = volumetric heat capacity for eDPD particles (energy/temperature/volume units) * ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles * eradius = electron radius (or fixed-core radius) +* esph = energy (need units) for SPH particles +* espin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP) * etag = integer ID of electron that each wave packet belongs to * kradius = kernel radius for SMD particles (distance units) * lineflag = 1 for line segment particles, 0 for point or spherical particles @@ -695,7 +696,6 @@ The per-atom values have these meanings and units, listed alphabetically: * mux,muy,muz = components of dipole moment of atom (dipole units) * q = charge on atom (charge units) * rho = density (need units) for SPH particles -* spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP) * sp = magnitude of magnetic spin of atom (Bohr magnetons) * spx,spy,spz = components of magnetic spin of atom (unit vector) * template-atom = which atom within a template molecule the atom is diff --git a/doc/src/set.rst b/doc/src/set.rst index cc1d2766e3..3d970d7044 100644 --- a/doc/src/set.rst +++ b/doc/src/set.rst @@ -14,11 +14,12 @@ Syntax * ID = atom ID range or type range or mol ID range or group ID or region ID * one or more keyword/value pairs may be appended * keyword = *type* or *type/fraction* or *type/ratio* or *type/subset* - or *mol* or *x* or *y* or *z* or *charge* or *dipole* or - *dipole/random* or *quat* or *spin* or *spin/random* or - *quat* or *quat/random* or *diameter* or *shape* or - *length* or *tri* or *theta* or *theta/random* or *angmom* or - *omega* or *mass* or *density* or *density/disc* or + or *mol* or *x* or *y* or *z* or *vx* or *vy* or *vz* or *charge* or + *dipole* or *dipole/random* or *quat* or *spin/atom* or *spin/atom/random* or + *spin/electron* or *radius/electron* or + *quat* or *quat/random* or *diameter* or *shape* or *length* or *tri* or + *theta* or *theta/random* or *angmom* or *omega* or + *mass* or *density* or *density/disc* or *volume* or *image* or *bond* or *angle* or *dihedral* or *improper* or *sph/e* or *sph/cv* or *sph/rho* or *smd/contact/radius* or *smd/mass/density* or *dpd/theta* or @@ -55,13 +56,17 @@ Syntax *dipole/random* value = seed Dlen seed = random # seed (positive integer) for dipole moment orientations Dlen = magnitude of dipole moment (dipole units) - *spin* values = g x y z + *spin/atom* values = g x y z g = magnitude of magnetic spin vector (in Bohr magneton's unit) x,y,z = orientation of magnetic spin vector any of x,y,z can be an atom-style variable (see below) - *spin/random* value = seed Dlen + *spin/atom/random* value = seed Dlen seed = random # seed (positive integer) for magnetic spin orientations Dlen = magnitude of magnetic spin vector (in Bohr magneton's unit) + *radius/electron* values = eradius + eradius = electron radius (or fixed-core radius) (distance units) + *spin/electron* value = espin + espin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP) *quat* values = a b c theta a,b,c = unit vector to rotate particle around via right-hand rule theta = rotation angle (degrees) @@ -277,14 +282,28 @@ the orientation of a particular atom is the same, regardless of how many processors are being used. This keyword does not allow use of an atom-style variable. -Keyword *spin* uses the specified g value to set the magnitude of the +.. versionchanged:: TBD + +Keyword *spin/atom* uses the specified g value to set the magnitude of the magnetic spin vectors, and the x,y,z values as components of a vector to set as the orientation of the magnetic spin vectors of the selected -atoms. +atoms. This keyword was previously called *spin*. -Keyword *spin/random* randomizes the orientation of the magnetic spin +.. versionchanged:: TBD + +Keyword *spin/atom/random* randomizes the orientation of the magnetic spin vectors for the selected atoms and sets the magnitude of each to the -specified *Dlen* value. +specified *Dlen* value. This keyword was previously called *spin/random*. + +.. versionadded:: TBD + +Keyword *radius/electron* uses the specified value to set the radius of +electrons or fixed cores. + +.. versionadded:: TBD + +Keyword *spin/electron* sets the spin of an electron (+/- 1) or indicates +nuclei (=0), fixed-cores (=2), or pseudo-cores (= 3). Keyword *quat* uses the specified values to create a quaternion (4-vector) that represents the orientation of the selected atoms. The 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/conf.py.in b/doc/utils/sphinx-config/conf.py.in index 6b95da5a7e..c89aa8b4ae 100644 --- a/doc/utils/sphinx-config/conf.py.in +++ b/doc/utils/sphinx-config/conf.py.in @@ -385,7 +385,7 @@ from sphinx.highlighting import lexers lexers['LAMMPS'] = LAMMPSLexer.LAMMPSLexer(startinline=True) -sys.path.append(LAMMPS_PYTHON_DIR) +sys.path.insert(1,LAMMPS_PYTHON_DIR) # avoid syntax highlighting in blocks that don't specify language highlight_language = 'none' diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index a324f41941..03c2577810 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -257,6 +257,7 @@ Bfrac bgq Bh Bialke +biaxial bicrystal Biersack bigbig @@ -304,7 +305,6 @@ Bogaerts Bogusz Bohrs boltz -Boltzman BondAngle BondBond bondchk @@ -974,6 +974,7 @@ Eshelby eskm Espanol esph +espin estretch esu esub @@ -2249,6 +2250,7 @@ nanoparticles nanotube Nanotube nanotubes +nanowires Narulkar nasa nasr @@ -3645,6 +3647,7 @@ Vandenbrande Vanduyfhuys varargs varavg +variational Varshalovich Varshney vashishta 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 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446.726 1729.17 9.785 +2006 10 2 0 452.387 1737.41 9.785 +2007 10 2 0 458.048 1745.65 9.785 +2008 10 2 0 463.709 1753.9 9.785 +2009 10 2 0 469.37 1762.14 9.785 +2010 10 1 0 475.031 1770.38 9.785 +2011 11 1 0 988.647 1137.86 9.785 +2012 11 2 0 983.149 1129.51 9.785 +2013 11 2 0 977.652 1121.15 9.785 +2014 11 2 0 972.155 1112.8 9.785 +2015 11 2 0 966.657 1104.45 9.785 +2016 11 2 0 961.16 1096.09 9.785 +2017 11 2 0 955.662 1087.74 9.785 +2018 11 2 0 950.165 1079.39 9.785 +2019 11 2 0 944.667 1071.03 9.785 +2020 11 2 0 939.17 1062.68 9.785 +2021 11 2 0 933.673 1054.33 9.785 +2022 11 2 0 928.175 1045.97 9.785 +2023 11 2 0 922.678 1037.62 9.785 +2024 11 2 0 917.18 1029.27 9.785 +2025 11 2 0 911.683 1020.91 9.785 +2026 11 2 0 906.186 1012.56 9.785 +2027 11 2 0 900.688 1004.21 9.785 +2028 11 2 0 895.191 995.855 9.785 +2029 11 2 0 889.693 987.501 9.785 +2030 11 2 0 884.196 979.148 9.785 +2031 11 2 0 878.698 970.795 9.785 +2032 11 2 0 873.201 962.441 9.785 +2033 11 2 0 867.704 954.088 9.785 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0 186.886 2087.29 9.785 +3849 20 2 0 176.97 2085.99 9.785 +3850 20 2 0 167.055 2084.69 9.785 +3851 20 2 0 157.14 2083.39 9.785 +3852 20 2 0 147.224 2082.09 9.785 +3853 20 2 0 137.309 2080.8 9.785 +3854 20 2 0 127.394 2079.5 9.785 +3855 20 2 0 117.478 2078.2 9.785 +3856 20 2 0 107.563 2076.9 9.785 +3857 20 2 0 97.6475 2075.6 9.785 +3858 20 2 0 87.7321 2074.3 9.785 +3859 20 2 0 77.8168 2073.01 9.785 +3860 20 2 0 67.9014 2071.71 9.785 +3861 20 2 0 57.986 2070.41 9.785 +3862 20 2 0 48.0707 2069.11 9.785 +3863 20 2 0 38.1553 2067.81 9.785 +3864 20 2 0 28.24 2066.51 9.785 +3865 20 2 0 18.3246 2065.22 9.785 +3866 20 2 0 8.40926 2063.92 9.785 +3867 20 2 0 -1.5061 2062.62 9.785 +3868 20 2 0 -11.4215 2061.32 9.785 +3869 20 2 0 -21.3368 2060.02 9.785 +3870 20 2 0 -31.2522 2058.72 9.785 +3871 20 2 0 -41.1675 2057.43 9.785 +3872 20 2 0 -51.0829 2056.13 9.785 +3873 20 2 0 -60.9982 2054.83 9.785 +3874 20 2 0 -70.9136 2053.53 9.785 +3875 20 2 0 -80.829 2052.23 9.785 +3876 20 2 0 -90.7443 2050.93 9.785 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9.785 +3905 20 2 0 -378.29 2013.28 9.785 +3906 20 2 0 -388.205 2011.98 9.785 +3907 20 2 0 -398.12 2010.69 9.785 +3908 20 2 0 -408.036 2009.39 9.785 +3909 20 2 0 -417.951 2008.09 9.785 +3910 20 2 0 -427.866 2006.79 9.785 +3911 20 2 0 -437.782 2005.49 9.785 +3912 20 2 0 -447.697 2004.19 9.785 +3913 20 2 0 -457.613 2002.9 9.785 +3914 20 2 0 -467.528 2001.6 9.785 +3915 20 2 0 -477.443 2000.3 9.785 +3916 20 2 0 -487.359 1999.0 9.785 +3917 20 2 0 -497.274 1997.7 9.785 +3918 20 2 0 -507.189 1996.4 9.785 +3919 20 2 0 -517.105 1995.11 9.785 +3920 20 2 0 -527.02 1993.81 9.785 +3921 20 2 0 -536.935 1992.51 9.785 +3922 20 2 0 -546.851 1991.21 9.785 +3923 20 2 0 -556.766 1989.91 9.785 +3924 20 2 0 -566.682 1988.61 9.785 +3925 20 2 0 -576.597 1987.32 9.785 +3926 20 2 0 -586.512 1986.02 9.785 +3927 20 2 0 -596.428 1984.72 9.785 +3928 20 2 0 -606.343 1983.42 9.785 +3929 20 2 0 -616.258 1982.12 9.785 +3930 20 2 0 -626.174 1980.82 9.785 +3931 20 2 0 -636.089 1979.53 9.785 +3932 20 2 0 -646.004 1978.23 9.785 +3933 20 2 0 -655.92 1976.93 9.785 +3934 20 2 0 -665.835 1975.63 9.785 +3935 20 2 0 -675.75 1974.33 9.785 +3936 20 2 0 -685.666 1973.03 9.785 +3937 20 2 0 -695.581 1971.74 9.785 +3938 20 2 0 -705.497 1970.44 9.785 +3939 20 2 0 -715.412 1969.14 9.785 +3940 20 2 0 -725.327 1967.84 9.785 +3941 20 2 0 -735.243 1966.54 9.785 +3942 20 2 0 -745.158 1965.24 9.785 +3943 20 2 0 -755.073 1963.95 9.785 +3944 20 2 0 -764.989 1962.65 9.785 +3945 20 2 0 -774.904 1961.35 9.785 +3946 20 2 0 -784.819 1960.05 9.785 +3947 20 2 0 -794.735 1958.75 9.785 +3948 20 2 0 -804.65 1957.45 9.785 +3949 20 2 0 -814.565 1956.16 9.785 +3950 20 2 0 -824.481 1954.86 9.785 +3951 20 2 0 -834.396 1953.56 9.785 +3952 20 2 0 -844.312 1952.26 9.785 +3953 20 2 0 -854.227 1950.96 9.785 +3954 20 2 0 -864.142 1949.66 9.785 +3955 20 2 0 -874.058 1948.37 9.785 +3956 20 2 0 -883.973 1947.07 9.785 +3957 20 2 0 -893.888 1945.77 9.785 +3958 20 2 0 -903.804 1944.47 9.785 +3959 20 2 0 -913.719 1943.17 9.785 +3960 20 2 0 -923.634 1941.87 9.785 +3961 20 2 0 -933.55 1940.58 9.785 +3962 20 2 0 -943.465 1939.28 9.785 +3963 20 2 0 -953.38 1937.98 9.785 +3964 20 2 0 -963.296 1936.68 9.785 +3965 20 2 0 -973.211 1935.38 9.785 +3966 20 2 0 -983.127 1934.08 9.785 +3967 20 2 0 -993.042 1932.79 9.785 +3968 20 2 0 -1002.96 1931.49 9.785 +3969 20 2 0 -1012.87 1930.19 9.785 +3970 20 2 0 -1022.79 1928.89 9.785 +3971 20 2 0 -1032.7 1927.59 9.785 +3972 20 2 0 -1042.62 1926.29 9.785 +3973 20 2 0 -1052.53 1925.0 9.785 +3974 20 2 0 -1062.45 1923.7 9.785 +3975 20 2 0 -1072.36 1922.4 9.785 +3976 20 2 0 -1082.28 1921.1 9.785 +3977 20 2 0 -1092.2 1919.8 9.785 +3978 20 2 0 -1102.11 1918.5 9.785 +3979 20 2 0 -1112.03 1917.21 9.785 +3980 20 2 0 -1121.94 1915.91 9.785 +3981 20 2 0 -1131.86 1914.61 9.785 +3982 20 2 0 -1141.77 1913.31 9.785 +3983 20 2 0 -1151.69 1912.01 9.785 +3984 20 2 0 -1161.6 1910.71 9.785 +3985 20 2 0 -1171.52 1909.42 9.785 +3986 20 2 0 -1181.43 1908.12 9.785 +3987 20 2 0 -1191.35 1906.82 9.785 +3988 20 2 0 -1201.26 1905.52 9.785 +3989 20 2 0 -1211.18 1904.22 9.785 +3990 20 2 0 -1221.1 1902.92 9.785 +3991 20 2 0 -1231.01 1901.63 9.785 +3992 20 2 0 -1240.93 1900.33 9.785 +3993 20 2 0 -1250.84 1899.03 9.785 +3994 20 2 0 -1260.76 1897.73 9.785 +3995 20 2 0 -1270.67 1896.43 9.785 +3996 20 2 0 -1280.59 1895.13 9.785 +3997 20 2 0 -1290.5 1893.84 9.785 +3998 20 2 0 -1300.42 1892.54 9.785 +3999 20 2 0 -1310.33 1891.24 9.785 +4000 20 2 0 -1320.25 1889.94 9.785 +4001 20 2 0 -1330.16 1888.64 9.785 +4002 20 2 0 -1340.08 1887.34 9.785 +4003 20 2 0 -1349.99 1886.05 9.785 +4004 20 2 0 -1359.91 1884.75 9.785 +4005 20 2 0 -1369.83 1883.45 9.785 +4006 20 2 0 -1379.74 1882.15 9.785 +4007 20 2 0 -1389.66 1880.85 9.785 +4008 20 2 0 -1399.57 1879.55 9.785 +4009 20 2 0 -1409.49 1878.26 9.785 +4010 20 2 0 -1419.4 1876.96 9.785 +4011 20 2 0 -1429.32 1875.66 9.785 +4012 20 2 0 -1439.23 1874.36 9.785 +4013 20 2 0 -1449.15 1873.06 9.785 +4014 20 2 0 -1459.06 1871.76 9.785 +4015 20 2 0 -1468.98 1870.47 9.785 +4016 20 2 0 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2 0 -1511.45 534.912 9.785 +4045 21 2 0 -1516.59 543.49 9.785 +4046 21 2 0 -1521.73 552.068 9.785 +4047 21 2 0 -1526.87 560.646 9.785 +4048 21 2 0 -1532.01 569.223 9.785 +4049 21 2 0 -1537.15 577.801 9.785 +4050 21 2 0 -1542.29 586.379 9.785 +4051 21 2 0 -1547.43 594.957 9.785 +4052 21 2 0 -1552.57 603.535 9.785 +4053 21 2 0 -1557.71 612.113 9.785 +4054 21 2 0 -1562.85 620.691 9.785 +4055 21 2 0 -1567.99 629.269 9.785 +4056 21 2 0 -1573.13 637.846 9.785 +4057 21 2 0 -1578.27 646.424 9.785 +4058 21 2 0 -1583.41 655.002 9.785 +4059 21 2 0 -1588.55 663.58 9.785 +4060 21 2 0 -1593.69 672.158 9.785 +4061 21 2 0 -1598.83 680.736 9.785 +4062 21 2 0 -1603.97 689.314 9.785 +4063 21 2 0 -1609.11 697.892 9.785 +4064 21 2 0 -1614.25 706.47 9.785 +4065 21 2 0 -1619.39 715.047 9.785 +4066 21 2 0 -1624.53 723.625 9.785 +4067 21 2 0 -1629.67 732.203 9.785 +4068 21 2 0 -1634.81 740.781 9.785 +4069 21 2 0 -1639.95 749.359 9.785 +4070 21 2 0 -1645.09 757.937 9.785 +4071 21 2 0 -1650.23 766.515 9.785 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1246.88 9.785 +4128 21 2 0 -1943.22 1255.45 9.785 +4129 21 2 0 -1948.36 1264.03 9.785 +4130 21 2 0 -1953.5 1272.61 9.785 +4131 21 2 0 -1958.64 1281.19 9.785 +4132 21 2 0 -1963.78 1289.77 9.785 +4133 21 2 0 -1968.92 1298.34 9.785 +4134 21 2 0 -1974.06 1306.92 9.785 +4135 21 2 0 -1979.2 1315.5 9.785 +4136 21 2 0 -1984.34 1324.08 9.785 +4137 21 2 0 -1989.48 1332.65 9.785 +4138 21 2 0 -1994.62 1341.23 9.785 +4139 21 2 0 -1999.76 1349.81 9.785 +4140 21 2 0 -2004.9 1358.39 9.785 +4141 21 2 0 -2010.04 1366.97 9.785 +4142 21 2 0 -2015.18 1375.54 9.785 +4143 21 2 0 -2020.32 1384.12 9.785 +4144 21 2 0 -2025.46 1392.7 9.785 +4145 21 2 0 -2030.6 1401.28 9.785 +4146 21 2 0 -2035.74 1409.86 9.785 +4147 21 2 0 -2040.88 1418.43 9.785 +4148 21 2 0 -2046.02 1427.01 9.785 +4149 21 2 0 -2051.16 1435.59 9.785 +4150 21 2 0 -2056.3 1444.17 9.785 +4151 21 2 0 -2061.44 1452.75 9.785 +4152 21 2 0 -2066.58 1461.32 9.785 +4153 21 2 0 -2071.72 1469.9 9.785 +4154 21 2 0 -2076.86 1478.48 9.785 +4155 21 2 0 -2082.0 1487.06 9.785 +4156 21 2 0 -2087.14 1495.63 9.785 +4157 21 2 0 -2092.28 1504.21 9.785 +4158 21 2 0 -2097.42 1512.79 9.785 +4159 21 2 0 -2102.56 1521.37 9.785 +4160 21 2 0 -2107.7 1529.95 9.785 +4161 21 2 0 -2112.84 1538.52 9.785 +4162 21 2 0 -2117.98 1547.1 9.785 +4163 21 2 0 -2123.12 1555.68 9.785 +4164 21 2 0 -2128.26 1564.26 9.785 +4165 21 2 0 -2133.4 1572.84 9.785 +4166 21 2 0 -2138.54 1581.41 9.785 +4167 21 2 0 -2143.68 1589.99 9.785 +4168 21 2 0 -2148.82 1598.57 9.785 +4169 21 2 0 -2153.96 1607.15 9.785 +4170 21 2 0 -2159.1 1615.73 9.785 +4171 21 2 0 -2164.24 1624.3 9.785 +4172 21 2 0 -2169.38 1632.88 9.785 +4173 21 2 0 -2174.52 1641.46 9.785 +4174 21 2 0 -2179.66 1650.04 9.785 +4175 21 2 0 -2184.8 1658.61 9.785 +4176 21 2 0 -2189.94 1667.19 9.785 +4177 21 2 0 -2195.08 1675.77 9.785 +4178 21 2 0 -2200.22 1684.35 9.785 +4179 21 2 0 -2205.36 1692.93 9.785 +4180 21 2 0 -2210.5 1701.5 9.785 +4181 21 2 0 -2215.64 1710.08 9.785 +4182 21 2 0 -2220.78 1718.66 9.785 +4183 21 2 0 -2225.92 1727.24 9.785 +4184 21 2 0 -2231.06 1735.82 9.785 +4185 21 2 0 -2236.2 1744.39 9.785 +4186 21 2 0 -2241.34 1752.97 9.785 +4187 21 2 0 -2246.48 1761.55 9.785 +4188 21 2 0 -2251.62 1770.13 9.785 +4189 21 2 0 -2256.76 1778.7 9.785 +4190 21 2 0 -2261.9 1787.28 9.785 +4191 21 2 0 -2267.04 1795.86 9.785 +4192 21 2 0 -2272.18 1804.44 9.785 +4193 21 2 0 -2277.32 1813.02 9.785 +4194 21 2 0 -2282.46 1821.59 9.785 +4195 21 2 0 -2287.6 1830.17 9.785 +4196 21 2 0 -2292.74 1838.75 9.785 +4197 21 2 0 -2297.88 1847.33 9.785 +4198 21 2 0 -2303.02 1855.91 9.785 +4199 21 2 0 -2308.16 1864.48 9.785 +4200 21 2 0 -2313.3 1873.06 9.785 +4201 21 2 0 -2318.44 1881.64 9.785 +4202 21 2 0 -2323.58 1890.22 9.785 +4203 21 2 0 -2328.72 1898.8 9.785 +4204 21 2 0 -2333.86 1907.37 9.785 +4205 21 2 0 -2339.0 1915.95 9.785 +4206 21 2 0 -2344.14 1924.53 9.785 +4207 21 2 0 -2349.28 1933.11 9.785 +4208 21 2 0 -2354.42 1941.68 9.785 +4209 21 2 0 -2359.56 1950.26 9.785 +4210 21 2 0 -2364.7 1958.84 9.785 +4211 21 2 0 -2369.84 1967.42 9.785 +4212 21 2 0 -2374.98 1976.0 9.785 +4213 21 2 0 -2380.12 1984.57 9.785 +4214 21 2 0 -2385.26 1993.15 9.785 +4215 21 2 0 -2390.4 2001.73 9.785 +4216 21 2 0 -2395.54 2010.31 9.785 +4217 21 2 0 -2400.68 2018.89 9.785 +4218 21 2 0 -2405.82 2027.46 9.785 +4219 21 2 0 -2410.96 2036.04 9.785 +4220 21 2 0 -2416.1 2044.62 9.785 +4221 21 1 0 -2421.24 2053.2 9.785 +4222 22 1 0 1228.03 666.192 9.785 +4223 22 2 0 1226.24 676.031 9.785 +4224 22 2 0 1224.46 685.87 9.785 +4225 22 2 0 1222.67 695.709 9.785 +4226 22 2 0 1220.88 705.548 9.785 +4227 22 2 0 1219.1 715.387 9.785 +4228 22 2 0 1217.31 725.226 9.785 +4229 22 2 0 1215.52 735.065 9.785 +4230 22 2 0 1213.73 744.904 9.785 +4231 22 2 0 1211.95 754.743 9.785 +4232 22 2 0 1210.16 764.582 9.785 +4233 22 2 0 1208.37 774.421 9.785 +4234 22 2 0 1206.59 784.26 9.785 +4235 22 2 0 1204.8 794.099 9.785 +4236 22 2 0 1203.01 803.938 9.785 +4237 22 2 0 1201.22 813.777 9.785 +4238 22 2 0 1199.44 823.616 9.785 +4239 22 2 0 1197.65 833.455 9.785 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1223.64 9.785 +4716 24 2 0 1066.82 1233.52 9.785 +4717 24 2 0 1065.25 1243.39 9.785 +4718 24 2 0 1063.67 1253.26 9.785 +4719 24 2 0 1062.09 1263.14 9.785 +4720 24 2 0 1060.51 1273.01 9.785 +4721 24 2 0 1058.94 1282.89 9.785 +4722 24 2 0 1057.36 1292.76 9.785 +4723 24 2 0 1055.78 1302.64 9.785 +4724 24 2 0 1054.2 1312.51 9.785 +4725 24 2 0 1052.63 1322.39 9.785 +4726 24 2 0 1051.05 1332.26 9.785 +4727 24 2 0 1049.47 1342.14 9.785 +4728 24 2 0 1047.89 1352.01 9.785 +4729 24 2 0 1046.32 1361.89 9.785 +4730 24 2 0 1044.74 1371.76 9.785 +4731 24 2 0 1043.16 1381.64 9.785 +4732 24 2 0 1041.58 1391.51 9.785 +4733 24 2 0 1040.01 1401.39 9.785 +4734 24 2 0 1038.43 1411.26 9.785 +4735 24 2 0 1036.85 1421.14 9.785 +4736 24 2 0 1035.27 1431.01 9.785 +4737 24 2 0 1033.7 1440.89 9.785 +4738 24 2 0 1032.12 1450.76 9.785 +4739 24 2 0 1030.54 1460.64 9.785 +4740 24 2 0 1028.96 1470.51 9.785 +4741 24 2 0 1027.39 1480.39 9.785 +4742 24 2 0 1025.81 1490.26 9.785 +4743 24 2 0 1024.23 1500.13 9.785 +4744 24 2 0 1022.65 1510.01 9.785 +4745 24 2 0 1021.08 1519.88 9.785 +4746 24 2 0 1019.5 1529.76 9.785 +4747 24 2 0 1017.92 1539.63 9.785 +4748 24 2 0 1016.34 1549.51 9.785 +4749 24 2 0 1014.77 1559.38 9.785 +4750 24 2 0 1013.19 1569.26 9.785 +4751 24 2 0 1011.61 1579.13 9.785 +4752 24 2 0 1010.03 1589.01 9.785 +4753 24 2 0 1008.46 1598.88 9.785 +4754 24 2 0 1006.88 1608.76 9.785 +4755 24 2 0 1005.3 1618.63 9.785 +4756 24 2 0 1003.72 1628.51 9.785 +4757 24 2 0 1002.15 1638.38 9.785 +4758 24 2 0 1000.57 1648.26 9.785 +4759 24 2 0 998.992 1658.13 9.785 +4760 24 2 0 997.415 1668.01 9.785 +4761 24 2 0 995.837 1677.88 9.785 +4762 24 2 0 994.26 1687.76 9.785 +4763 24 2 0 992.682 1697.63 9.785 +4764 24 2 0 991.105 1707.51 9.785 +4765 24 2 0 989.527 1717.38 9.785 +4766 24 2 0 987.95 1727.25 9.785 +4767 24 2 0 986.372 1737.13 9.785 +4768 24 2 0 984.795 1747.0 9.785 +4769 24 2 0 983.217 1756.88 9.785 +4770 24 2 0 981.64 1766.75 9.785 +4771 24 2 0 980.062 1776.63 9.785 +4772 24 2 0 978.485 1786.5 9.785 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-2339.96 492.728 9.785 +8975 45 2 0 -2346.46 500.323 9.785 +8976 45 2 0 -2352.97 507.919 9.785 +8977 45 2 0 -2359.47 515.514 9.785 +8978 45 2 0 -2365.98 523.11 9.785 +8979 45 2 0 -2372.48 530.705 9.785 +8980 45 2 0 -2378.98 538.301 9.785 +8981 45 2 0 -2385.49 545.896 9.785 +8982 45 2 0 -2391.99 553.492 9.785 +8983 45 2 0 -2398.5 561.087 9.785 +8984 45 2 0 -2405.0 568.683 9.785 +8985 45 2 0 -2411.51 576.278 9.785 +8986 45 2 0 -2418.01 583.874 9.785 +8987 45 2 0 -2424.52 591.469 9.785 +8988 45 2 0 -2431.02 599.065 9.785 +8989 45 2 0 -2437.52 606.66 9.785 +8990 45 2 0 -2444.03 614.256 9.785 +8991 45 2 0 -2450.53 621.851 9.785 +8992 45 2 0 -2457.04 629.447 9.785 +8993 45 2 0 -2463.54 637.042 9.785 +8994 45 2 0 -2470.05 644.638 9.785 +8995 45 2 0 -2476.55 652.233 9.785 +8996 45 2 0 -2483.06 659.829 9.785 +8997 45 2 0 -2489.56 667.424 9.785 +8998 45 2 0 -2496.07 675.02 9.785 +8999 45 2 0 -2502.57 682.615 9.785 +9000 45 2 0 -2509.07 690.211 9.785 +9001 45 2 0 -2515.58 697.806 9.785 +9002 45 2 0 -2522.08 705.402 9.785 +9003 45 2 0 -2528.59 712.997 9.785 +9004 45 2 0 -2535.09 720.593 9.785 +9005 45 2 0 -2541.6 728.188 9.785 +9006 45 2 0 -2548.1 735.784 9.785 +9007 45 2 0 -2554.61 743.379 9.785 +9008 45 2 0 -2561.11 750.974 9.785 +9009 45 2 0 -2567.61 758.57 9.785 +9010 45 2 0 -2574.12 766.165 9.785 +9011 45 2 0 -2580.62 773.761 9.785 +9012 45 2 0 -2587.13 781.356 9.785 +9013 45 2 0 -2593.63 788.952 9.785 +9014 45 2 0 -2600.14 796.547 9.785 +9015 45 2 0 -2606.64 804.143 9.785 +9016 45 2 0 -2613.15 811.738 9.785 +9017 45 2 0 -2619.65 819.334 9.785 +9018 45 2 0 -2626.16 826.929 9.785 +9019 45 2 0 -2632.66 834.525 9.785 +9020 45 2 0 -2639.16 842.12 9.785 +9021 45 2 0 -2645.67 849.716 9.785 +9022 45 2 0 -2652.17 857.311 9.785 +9023 45 2 0 -2658.68 864.907 9.785 +9024 45 2 0 -2665.18 872.502 9.785 +9025 45 2 0 -2671.69 880.098 9.785 +9026 45 2 0 -2678.19 887.693 9.785 +9027 45 2 0 -2684.7 895.289 9.785 +9028 45 2 0 -2691.2 902.884 9.785 +9029 45 2 0 -2697.7 910.48 9.785 +9030 45 2 0 -2704.21 918.075 9.785 +9031 45 2 0 -2710.71 925.671 9.785 +9032 45 2 0 -2717.22 933.266 9.785 +9033 45 2 0 -2723.72 940.862 9.785 +9034 45 2 0 -2730.23 948.457 9.785 +9035 45 2 0 -2736.73 956.053 9.785 +9036 45 2 0 -2743.24 963.648 9.785 +9037 45 2 0 -2749.74 971.244 9.785 +9038 45 2 0 -2756.25 978.839 9.785 +9039 45 2 0 -2762.75 986.435 9.785 +9040 45 2 0 -2769.25 994.03 9.785 +9041 45 2 0 -2775.76 1001.63 9.785 +9042 45 2 0 -2782.26 1009.22 9.785 +9043 45 2 0 -2788.77 1016.82 9.785 +9044 45 2 0 -2795.27 1024.41 9.785 +9045 45 1 0 -2801.78 1032.01 9.785 +9046 46 1 0 1969.65 -3400.4 9.785 +9047 46 2 0 1969.42 -3390.41 9.785 +9048 46 2 0 1969.19 -3380.41 9.785 +9049 46 2 0 1968.96 -3370.41 9.785 +9050 46 2 0 1968.72 -3360.41 9.785 +9051 46 2 0 1968.49 -3350.42 9.785 +9052 46 2 0 1968.26 -3340.42 9.785 +9053 46 2 0 1968.02 -3330.42 9.785 +9054 46 2 0 1967.79 -3320.42 9.785 +9055 46 2 0 1967.56 -3310.43 9.785 +9056 46 2 0 1967.33 -3300.43 9.785 +9057 46 2 0 1967.09 -3290.43 9.785 +9058 46 2 0 1966.86 -3280.44 9.785 +9059 46 2 0 1966.63 -3270.44 9.785 +9060 46 2 0 1966.39 -3260.44 9.785 +9061 46 2 0 1966.16 -3250.44 9.785 +9062 46 2 0 1965.93 -3240.45 9.785 +9063 46 2 0 1965.7 -3230.45 9.785 +9064 46 2 0 1965.46 -3220.45 9.785 +9065 46 2 0 1965.23 -3210.45 9.785 +9066 46 2 0 1965.0 -3200.46 9.785 +9067 46 2 0 1964.76 -3190.46 9.785 +9068 46 2 0 1964.53 -3180.46 9.785 +9069 46 2 0 1964.3 -3170.47 9.785 +9070 46 2 0 1964.07 -3160.47 9.785 +9071 46 2 0 1963.83 -3150.47 9.785 +9072 46 2 0 1963.6 -3140.47 9.785 +9073 46 2 0 1963.37 -3130.48 9.785 +9074 46 2 0 1963.13 -3120.48 9.785 +9075 46 2 0 1962.9 -3110.48 9.785 +9076 46 2 0 1962.67 -3100.48 9.785 +9077 46 2 0 1962.43 -3090.49 9.785 +9078 46 2 0 1962.2 -3080.49 9.785 +9079 46 2 0 1961.97 -3070.49 9.785 +9080 46 2 0 1961.74 -3060.49 9.785 +9081 46 2 0 1961.5 -3050.5 9.785 +9082 46 2 0 1961.27 -3040.5 9.785 +9083 46 2 0 1961.04 -3030.5 9.785 +9084 46 2 0 1960.8 -3020.51 9.785 +9085 46 2 0 1960.57 -3010.51 9.785 +9086 46 2 0 1960.34 -3000.51 9.785 +9087 46 2 0 1960.11 -2990.51 9.785 +9088 46 2 0 1959.87 -2980.52 9.785 +9089 46 2 0 1959.64 -2970.52 9.785 +9090 46 2 0 1959.41 -2960.52 9.785 +9091 46 2 0 1959.17 -2950.52 9.785 +9092 46 2 0 1958.94 -2940.53 9.785 +9093 46 2 0 1958.71 -2930.53 9.785 +9094 46 2 0 1958.48 -2920.53 9.785 +9095 46 2 0 1958.24 -2910.54 9.785 +9096 46 2 0 1958.01 -2900.54 9.785 +9097 46 2 0 1957.78 -2890.54 9.785 +9098 46 2 0 1957.54 -2880.54 9.785 +9099 46 2 0 1957.31 -2870.55 9.785 +9100 46 2 0 1957.08 -2860.55 9.785 +9101 46 2 0 1956.85 -2850.55 9.785 +9102 46 2 0 1956.61 -2840.55 9.785 +9103 46 2 0 1956.38 -2830.56 9.785 +9104 46 2 0 1956.15 -2820.56 9.785 +9105 46 2 0 1955.91 -2810.56 9.785 +9106 46 2 0 1955.68 -2800.57 9.785 +9107 46 2 0 1955.45 -2790.57 9.785 +9108 46 2 0 1955.22 -2780.57 9.785 +9109 46 2 0 1954.98 -2770.57 9.785 +9110 46 2 0 1954.75 -2760.58 9.785 +9111 46 2 0 1954.52 -2750.58 9.785 +9112 46 2 0 1954.28 -2740.58 9.785 +9113 46 2 0 1954.05 -2730.58 9.785 +9114 46 2 0 1953.82 -2720.59 9.785 +9115 46 2 0 1953.59 -2710.59 9.785 +9116 46 2 0 1953.35 -2700.59 9.785 +9117 46 2 0 1953.12 -2690.6 9.785 +9118 46 2 0 1952.89 -2680.6 9.785 +9119 46 2 0 1952.65 -2670.6 9.785 +9120 46 2 0 1952.42 -2660.6 9.785 +9121 46 2 0 1952.19 -2650.61 9.785 +9122 46 2 0 1951.96 -2640.61 9.785 +9123 46 2 0 1951.72 -2630.61 9.785 +9124 46 2 0 1951.49 -2620.61 9.785 +9125 46 2 0 1951.26 -2610.62 9.785 +9126 46 2 0 1951.02 -2600.62 9.785 +9127 46 2 0 1950.79 -2590.62 9.785 +9128 46 2 0 1950.56 -2580.63 9.785 +9129 46 2 0 1950.33 -2570.63 9.785 +9130 46 2 0 1950.09 -2560.63 9.785 +9131 46 2 0 1949.86 -2550.63 9.785 +9132 46 2 0 1949.63 -2540.64 9.785 +9133 46 2 0 1949.39 -2530.64 9.785 +9134 46 2 0 1949.16 -2520.64 9.785 +9135 46 2 0 1948.93 -2510.64 9.785 +9136 46 2 0 1948.7 -2500.65 9.785 +9137 46 2 0 1948.46 -2490.65 9.785 +9138 46 2 0 1948.23 -2480.65 9.785 +9139 46 2 0 1948.0 -2470.65 9.785 +9140 46 2 0 1947.76 -2460.66 9.785 +9141 46 2 0 1947.53 -2450.66 9.785 +9142 46 2 0 1947.3 -2440.66 9.785 +9143 46 2 0 1947.07 -2430.67 9.785 +9144 46 2 0 1946.83 -2420.67 9.785 +9145 46 2 0 1946.6 -2410.67 9.785 +9146 46 2 0 1946.37 -2400.67 9.785 +9147 46 2 0 1946.13 -2390.68 9.785 +9148 46 2 0 1945.9 -2380.68 9.785 +9149 46 2 0 1945.67 -2370.68 9.785 +9150 46 2 0 1945.44 -2360.68 9.785 +9151 46 2 0 1945.2 -2350.69 9.785 +9152 46 2 0 1944.97 -2340.69 9.785 +9153 46 2 0 1944.74 -2330.69 9.785 +9154 46 2 0 1944.5 -2320.7 9.785 +9155 46 2 0 1944.27 -2310.7 9.785 +9156 46 2 0 1944.04 -2300.7 9.785 +9157 46 2 0 1943.81 -2290.7 9.785 +9158 46 2 0 1943.57 -2280.71 9.785 +9159 46 2 0 1943.34 -2270.71 9.785 +9160 46 2 0 1943.11 -2260.71 9.785 +9161 46 2 0 1942.87 -2250.71 9.785 +9162 46 2 0 1942.64 -2240.72 9.785 +9163 46 2 0 1942.41 -2230.72 9.785 +9164 46 2 0 1942.18 -2220.72 9.785 +9165 46 2 0 1941.94 -2210.73 9.785 +9166 46 2 0 1941.71 -2200.73 9.785 +9167 46 2 0 1941.48 -2190.73 9.785 +9168 46 2 0 1941.24 -2180.73 9.785 +9169 46 2 0 1941.01 -2170.74 9.785 +9170 46 2 0 1940.78 -2160.74 9.785 +9171 46 2 0 1940.55 -2150.74 9.785 +9172 46 2 0 1940.31 -2140.74 9.785 +9173 46 2 0 1940.08 -2130.75 9.785 +9174 46 2 0 1939.85 -2120.75 9.785 +9175 46 2 0 1939.61 -2110.75 9.785 +9176 46 2 0 1939.38 -2100.76 9.785 +9177 46 2 0 1939.15 -2090.76 9.785 +9178 46 2 0 1938.91 -2080.76 9.785 +9179 46 2 0 1938.68 -2070.76 9.785 +9180 46 2 0 1938.45 -2060.77 9.785 +9181 46 2 0 1938.22 -2050.77 9.785 +9182 46 2 0 1937.98 -2040.77 9.785 +9183 46 2 0 1937.75 -2030.77 9.785 +9184 46 2 0 1937.52 -2020.78 9.785 +9185 46 2 0 1937.28 -2010.78 9.785 +9186 46 2 0 1937.05 -2000.78 9.785 +9187 46 2 0 1936.82 -1990.79 9.785 +9188 46 2 0 1936.59 -1980.79 9.785 +9189 46 2 0 1936.35 -1970.79 9.785 +9190 46 2 0 1936.12 -1960.79 9.785 +9191 46 2 0 1935.89 -1950.8 9.785 +9192 46 2 0 1935.65 -1940.8 9.785 +9193 46 2 0 1935.42 -1930.8 9.785 +9194 46 2 0 1935.19 -1920.8 9.785 +9195 46 2 0 1934.96 -1910.81 9.785 +9196 46 2 0 1934.72 -1900.81 9.785 +9197 46 2 0 1934.49 -1890.81 9.785 +9198 46 2 0 1934.26 -1880.81 9.785 +9199 46 2 0 1934.02 -1870.82 9.785 +9200 46 2 0 1933.79 -1860.82 9.785 +9201 46 2 0 1933.56 -1850.82 9.785 +9202 46 2 0 1933.33 -1840.83 9.785 +9203 46 2 0 1933.09 -1830.83 9.785 +9204 46 2 0 1932.86 -1820.83 9.785 +9205 46 2 0 1932.63 -1810.83 9.785 +9206 46 2 0 1932.39 -1800.84 9.785 +9207 46 2 0 1932.16 -1790.84 9.785 +9208 46 2 0 1931.93 -1780.84 9.785 +9209 46 2 0 1931.7 -1770.84 9.785 +9210 46 2 0 1931.46 -1760.85 9.785 +9211 46 2 0 1931.23 -1750.85 9.785 +9212 46 2 0 1931.0 -1740.85 9.785 +9213 46 2 0 1930.76 -1730.86 9.785 +9214 46 2 0 1930.53 -1720.86 9.785 +9215 46 2 0 1930.3 -1710.86 9.785 +9216 46 2 0 1930.07 -1700.86 9.785 +9217 46 2 0 1929.83 -1690.87 9.785 +9218 46 2 0 1929.6 -1680.87 9.785 +9219 46 2 0 1929.37 -1670.87 9.785 +9220 46 2 0 1929.13 -1660.87 9.785 +9221 46 2 0 1928.9 -1650.88 9.785 +9222 46 2 0 1928.67 -1640.88 9.785 +9223 46 2 0 1928.44 -1630.88 9.785 +9224 46 2 0 1928.2 -1620.89 9.785 +9225 46 2 0 1927.97 -1610.89 9.785 +9226 46 2 0 1927.74 -1600.89 9.785 +9227 46 2 0 1927.5 -1590.89 9.785 +9228 46 2 0 1927.27 -1580.9 9.785 +9229 46 2 0 1927.04 -1570.9 9.785 +9230 46 2 0 1926.81 -1560.9 9.785 +9231 46 2 0 1926.57 -1550.9 9.785 +9232 46 2 0 1926.34 -1540.91 9.785 +9233 46 2 0 1926.11 -1530.91 9.785 +9234 46 2 0 1925.87 -1520.91 9.785 +9235 46 2 0 1925.64 -1510.92 9.785 +9236 46 2 0 1925.41 -1500.92 9.785 +9237 46 2 0 1925.18 -1490.92 9.785 +9238 46 2 0 1924.94 -1480.92 9.785 +9239 46 2 0 1924.71 -1470.93 9.785 +9240 46 2 0 1924.48 -1460.93 9.785 +9241 46 2 0 1924.24 -1450.93 9.785 +9242 46 2 0 1924.01 -1440.93 9.785 +9243 46 2 0 1923.78 -1430.94 9.785 +9244 46 2 0 1923.55 -1420.94 9.785 +9245 46 2 0 1923.31 -1410.94 9.785 +9246 46 1 0 1923.08 -1400.94 9.785 +9247 47 1 0 2453.59 -2042.86 9.785 +9248 47 2 0 2450.63 -2033.3 9.785 +9249 47 2 0 2447.67 -2023.75 9.785 +9250 47 2 0 2444.71 -2014.2 9.785 +9251 47 2 0 2441.76 -2004.65 9.785 +9252 47 2 0 2438.8 -1995.09 9.785 +9253 47 2 0 2435.84 -1985.54 9.785 +9254 47 2 0 2432.88 -1975.99 9.785 +9255 47 2 0 2429.92 -1966.44 9.785 +9256 47 2 0 2426.96 -1956.89 9.785 +9257 47 2 0 2424.01 -1947.33 9.785 +9258 47 2 0 2421.05 -1937.78 9.785 +9259 47 2 0 2418.09 -1928.23 9.785 +9260 47 2 0 2415.13 -1918.68 9.785 +9261 47 2 0 2412.17 -1909.12 9.785 +9262 47 2 0 2409.21 -1899.57 9.785 +9263 47 2 0 2406.26 -1890.02 9.785 +9264 47 2 0 2403.3 -1880.47 9.785 +9265 47 2 0 2400.34 -1870.91 9.785 +9266 47 2 0 2397.38 -1861.36 9.785 +9267 47 2 0 2394.42 -1851.81 9.785 +9268 47 2 0 2391.46 -1842.26 9.785 +9269 47 2 0 2388.51 -1832.7 9.785 +9270 47 2 0 2385.55 -1823.15 9.785 +9271 47 2 0 2382.59 -1813.6 9.785 +9272 47 2 0 2379.63 -1804.05 9.785 +9273 47 2 0 2376.67 -1794.49 9.785 +9274 47 2 0 2373.71 -1784.94 9.785 +9275 47 2 0 2370.76 -1775.39 9.785 +9276 47 2 0 2367.8 -1765.84 9.785 +9277 47 2 0 2364.84 -1756.28 9.785 +9278 47 2 0 2361.88 -1746.73 9.785 +9279 47 2 0 2358.92 -1737.18 9.785 +9280 47 2 0 2355.96 -1727.63 9.785 +9281 47 2 0 2353.01 -1718.08 9.785 +9282 47 2 0 2350.05 -1708.52 9.785 +9283 47 2 0 2347.09 -1698.97 9.785 +9284 47 2 0 2344.13 -1689.42 9.785 +9285 47 2 0 2341.17 -1679.87 9.785 +9286 47 2 0 2338.21 -1670.31 9.785 +9287 47 2 0 2335.26 -1660.76 9.785 +9288 47 2 0 2332.3 -1651.21 9.785 +9289 47 2 0 2329.34 -1641.66 9.785 +9290 47 2 0 2326.38 -1632.1 9.785 +9291 47 2 0 2323.42 -1622.55 9.785 +9292 47 2 0 2320.46 -1613.0 9.785 +9293 47 2 0 2317.51 -1603.45 9.785 +9294 47 2 0 2314.55 -1593.89 9.785 +9295 47 2 0 2311.59 -1584.34 9.785 +9296 47 2 0 2308.63 -1574.79 9.785 +9297 47 2 0 2305.67 -1565.24 9.785 +9298 47 2 0 2302.71 -1555.68 9.785 +9299 47 2 0 2299.76 -1546.13 9.785 +9300 47 2 0 2296.8 -1536.58 9.785 +9301 47 2 0 2293.84 -1527.03 9.785 +9302 47 2 0 2290.88 -1517.48 9.785 +9303 47 2 0 2287.92 -1507.92 9.785 +9304 47 2 0 2284.96 -1498.37 9.785 +9305 47 2 0 2282.01 -1488.82 9.785 +9306 47 2 0 2279.05 -1479.27 9.785 +9307 47 2 0 2276.09 -1469.71 9.785 +9308 47 2 0 2273.13 -1460.16 9.785 +9309 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112 2 0 1550.82 854.84 26.355 +22363 112 2 0 1557.31 862.444 26.355 +22364 112 2 0 1563.81 870.048 26.355 +22365 112 2 0 1570.3 877.652 26.355 +22366 112 2 0 1576.79 885.256 26.355 +22367 112 2 0 1583.29 892.86 26.355 +22368 112 2 0 1589.78 900.464 26.355 +22369 112 2 0 1596.28 908.068 26.355 +22370 112 2 0 1602.77 915.672 26.355 +22371 112 2 0 1609.27 923.276 26.355 +22372 112 2 0 1615.76 930.88 26.355 +22373 112 2 0 1622.26 938.484 26.355 +22374 112 2 0 1628.75 946.087 26.355 +22375 112 2 0 1635.25 953.691 26.355 +22376 112 2 0 1641.74 961.295 26.355 +22377 112 2 0 1648.24 968.899 26.355 +22378 112 2 0 1654.73 976.503 26.355 +22379 112 2 0 1661.22 984.107 26.355 +22380 112 2 0 1667.72 991.711 26.355 +22381 112 2 0 1674.21 999.315 26.355 +22382 112 2 0 1680.71 1006.92 26.355 +22383 112 2 0 1687.2 1014.52 26.355 +22384 112 2 0 1693.7 1022.13 26.355 +22385 112 2 0 1700.19 1029.73 26.355 +22386 112 2 0 1706.69 1037.33 26.355 +22387 112 2 0 1713.18 1044.94 26.355 +22388 112 2 0 1719.68 1052.54 26.355 +22389 112 2 0 1726.17 1060.15 26.355 +22390 112 2 0 1732.67 1067.75 26.355 +22391 112 2 0 1739.16 1075.35 26.355 +22392 112 2 0 1745.66 1082.96 26.355 +22393 112 2 0 1752.15 1090.56 26.355 +22394 112 2 0 1758.64 1098.17 26.355 +22395 112 2 0 1765.14 1105.77 26.355 +22396 112 2 0 1771.63 1113.37 26.355 +22397 112 2 0 1778.13 1120.98 26.355 +22398 112 2 0 1784.62 1128.58 26.355 +22399 112 2 0 1791.12 1136.19 26.355 +22400 112 2 0 1797.61 1143.79 26.355 +22401 112 2 0 1804.11 1151.39 26.355 +22402 112 2 0 1810.6 1159.0 26.355 +22403 112 2 0 1817.1 1166.6 26.355 +22404 112 2 0 1823.59 1174.21 26.355 +22405 112 2 0 1830.09 1181.81 26.355 +22406 112 2 0 1836.58 1189.41 26.355 +22407 112 2 0 1843.07 1197.02 26.355 +22408 112 2 0 1849.57 1204.62 26.355 +22409 112 2 0 1856.06 1212.22 26.355 +22410 112 2 0 1862.56 1219.83 26.355 +22411 112 2 0 1869.05 1227.43 26.355 +22412 112 2 0 1875.55 1235.04 26.355 +22413 112 2 0 1882.04 1242.64 26.355 +22414 112 2 0 1888.54 1250.24 26.355 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2063.89 1455.55 26.355 +22442 112 2 0 2070.39 1463.15 26.355 +22443 112 2 0 2076.88 1470.76 26.355 +22444 112 2 0 2083.38 1478.36 26.355 +22445 112 2 0 2089.87 1485.97 26.355 +22446 112 2 0 2096.37 1493.57 26.355 +22447 112 2 0 2102.86 1501.17 26.355 +22448 112 2 0 2109.35 1508.78 26.355 +22449 112 2 0 2115.85 1516.38 26.355 +22450 112 2 0 2122.34 1523.99 26.355 +22451 112 2 0 2128.84 1531.59 26.355 +22452 112 2 0 2135.33 1539.19 26.355 +22453 112 2 0 2141.83 1546.8 26.355 +22454 112 2 0 2148.32 1554.4 26.355 +22455 112 2 0 2154.82 1562.01 26.355 +22456 112 2 0 2161.31 1569.61 26.355 +22457 112 2 0 2167.81 1577.21 26.355 +22458 112 2 0 2174.3 1584.82 26.355 +22459 112 2 0 2180.8 1592.42 26.355 +22460 112 2 0 2187.29 1600.03 26.355 +22461 112 2 0 2193.78 1607.63 26.355 +22462 112 2 0 2200.28 1615.23 26.355 +22463 112 2 0 2206.77 1622.84 26.355 +22464 112 2 0 2213.27 1630.44 26.355 +22465 112 2 0 2219.76 1638.04 26.355 +22466 112 2 0 2226.26 1645.65 26.355 +22467 112 2 0 2232.75 1653.25 26.355 +22468 112 2 0 2239.25 1660.86 26.355 +22469 112 2 0 2245.74 1668.46 26.355 +22470 112 2 0 2252.24 1676.06 26.355 +22471 112 2 0 2258.73 1683.67 26.355 +22472 112 2 0 2265.23 1691.27 26.355 +22473 112 2 0 2271.72 1698.88 26.355 +22474 112 2 0 2278.22 1706.48 26.355 +22475 112 2 0 2284.71 1714.08 26.355 +22476 112 2 0 2291.2 1721.69 26.355 +22477 112 2 0 2297.7 1729.29 26.355 +22478 112 2 0 2304.19 1736.9 26.355 +22479 112 2 0 2310.69 1744.5 26.355 +22480 112 2 0 2317.18 1752.1 26.355 +22481 112 2 0 2323.68 1759.71 26.355 +22482 112 2 0 2330.17 1767.31 26.355 +22483 112 2 0 2336.67 1774.92 26.355 +22484 112 2 0 2343.16 1782.52 26.355 +22485 112 2 0 2349.66 1790.12 26.355 +22486 112 2 0 2356.15 1797.73 26.355 +22487 112 2 0 2362.65 1805.33 26.355 +22488 112 2 0 2369.14 1812.94 26.355 +22489 112 2 0 2375.63 1820.54 26.355 +22490 112 2 0 2382.13 1828.14 26.355 +22491 112 2 0 2388.62 1835.75 26.355 +22492 112 2 0 2395.12 1843.35 26.355 +22493 112 2 0 2401.61 1850.95 26.355 +22494 112 2 0 2408.11 1858.56 26.355 +22495 112 2 0 2414.6 1866.16 26.355 +22496 112 2 0 2421.1 1873.77 26.355 +22497 112 2 0 2427.59 1881.37 26.355 +22498 112 2 0 2434.09 1888.97 26.355 +22499 112 2 0 2440.58 1896.58 26.355 +22500 112 2 0 2447.08 1904.18 26.355 +22501 112 2 0 2453.57 1911.79 26.355 +22502 112 2 0 2460.07 1919.39 26.355 +22503 112 2 0 2466.56 1926.99 26.355 +22504 112 2 0 2473.05 1934.6 26.355 +22505 112 2 0 2479.55 1942.2 26.355 +22506 112 2 0 2486.04 1949.81 26.355 +22507 112 2 0 2492.54 1957.41 26.355 +22508 112 2 0 2499.03 1965.01 26.355 +22509 112 2 0 2505.53 1972.62 26.355 +22510 112 2 0 2512.02 1980.22 26.355 +22511 112 2 0 2518.52 1987.83 26.355 +22512 112 1 0 2525.01 1995.43 26.355 +22513 113 1 0 3004.14 2016.27 26.355 +22514 113 2 0 2996.98 2009.29 26.355 +22515 113 2 0 2989.81 2002.32 26.355 +22516 113 2 0 2982.64 1995.34 26.355 +22517 113 2 0 2975.48 1988.37 26.355 +22518 113 2 0 2968.31 1981.39 26.355 +22519 113 2 0 2961.15 1974.42 26.355 +22520 113 2 0 2953.98 1967.44 26.355 +22521 113 2 0 2946.81 1960.47 26.355 +22522 113 2 0 2939.65 1953.5 26.355 +22523 113 2 0 2932.48 1946.52 26.355 +22524 113 2 0 2925.31 1939.55 26.355 +22525 113 2 0 2918.15 1932.57 26.355 +22526 113 2 0 2910.98 1925.6 26.355 +22527 113 2 0 2903.81 1918.62 26.355 +22528 113 2 0 2896.65 1911.65 26.355 +22529 113 2 0 2889.48 1904.67 26.355 +22530 113 2 0 2882.31 1897.7 26.355 +22531 113 2 0 2875.15 1890.73 26.355 +22532 113 2 0 2867.98 1883.75 26.355 +22533 113 2 0 2860.82 1876.78 26.355 +22534 113 2 0 2853.65 1869.8 26.355 +22535 113 2 0 2846.48 1862.83 26.355 +22536 113 2 0 2839.32 1855.85 26.355 +22537 113 2 0 2832.15 1848.88 26.355 +22538 113 2 0 2824.98 1841.9 26.355 +22539 113 2 0 2817.82 1834.93 26.355 +22540 113 2 0 2810.65 1827.96 26.355 +22541 113 2 0 2803.48 1820.98 26.355 +22542 113 2 0 2796.32 1814.01 26.355 +22543 113 2 0 2789.15 1807.03 26.355 +22544 113 2 0 2781.99 1800.06 26.355 +22545 113 2 0 2774.82 1793.08 26.355 +22546 113 2 0 2767.65 1786.11 26.355 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0 2574.16 1597.8 26.355 +22574 113 2 0 2566.99 1590.82 26.355 +22575 113 2 0 2559.83 1583.85 26.355 +22576 113 2 0 2552.66 1576.88 26.355 +22577 113 2 0 2545.49 1569.9 26.355 +22578 113 2 0 2538.33 1562.93 26.355 +22579 113 2 0 2531.16 1555.95 26.355 +22580 113 2 0 2523.99 1548.98 26.355 +22581 113 2 0 2516.83 1542.0 26.355 +22582 113 2 0 2509.66 1535.03 26.355 +22583 113 2 0 2502.5 1528.05 26.355 +22584 113 2 0 2495.33 1521.08 26.355 +22585 113 2 0 2488.16 1514.11 26.355 +22586 113 2 0 2481.0 1507.13 26.355 +22587 113 2 0 2473.83 1500.16 26.355 +22588 113 2 0 2466.66 1493.18 26.355 +22589 113 2 0 2459.5 1486.21 26.355 +22590 113 2 0 2452.33 1479.23 26.355 +22591 113 2 0 2445.16 1472.26 26.355 +22592 113 2 0 2438.0 1465.29 26.355 +22593 113 2 0 2430.83 1458.31 26.355 +22594 113 2 0 2423.67 1451.34 26.355 +22595 113 2 0 2416.5 1444.36 26.355 +22596 113 2 0 2409.33 1437.39 26.355 +22597 113 2 0 2402.17 1430.41 26.355 +22598 113 2 0 2395.0 1423.44 26.355 +22599 113 2 0 2387.83 1416.46 26.355 +22600 113 2 0 2380.67 1409.49 26.355 +22601 113 2 0 2373.5 1402.52 26.355 +22602 113 2 0 2366.33 1395.54 26.355 +22603 113 2 0 2359.17 1388.57 26.355 +22604 113 2 0 2352.0 1381.59 26.355 +22605 113 2 0 2344.84 1374.62 26.355 +22606 113 2 0 2337.67 1367.64 26.355 +22607 113 2 0 2330.5 1360.67 26.355 +22608 113 2 0 2323.34 1353.69 26.355 +22609 113 2 0 2316.17 1346.72 26.355 +22610 113 2 0 2309.0 1339.75 26.355 +22611 113 2 0 2301.84 1332.77 26.355 +22612 113 2 0 2294.67 1325.8 26.355 +22613 113 2 0 2287.5 1318.82 26.355 +22614 113 2 0 2280.34 1311.85 26.355 +22615 113 2 0 2273.17 1304.87 26.355 +22616 113 2 0 2266.0 1297.9 26.355 +22617 113 2 0 2258.84 1290.92 26.355 +22618 113 2 0 2251.67 1283.95 26.355 +22619 113 2 0 2244.51 1276.98 26.355 +22620 113 2 0 2237.34 1270.0 26.355 +22621 113 2 0 2230.17 1263.03 26.355 +22622 113 2 0 2223.01 1256.05 26.355 +22623 113 2 0 2215.84 1249.08 26.355 +22624 113 2 0 2208.67 1242.1 26.355 +22625 113 2 0 2201.51 1235.13 26.355 +22626 113 2 0 2194.34 1228.15 26.355 +22627 113 2 0 2187.17 1221.18 26.355 +22628 113 2 0 2180.01 1214.21 26.355 +22629 113 2 0 2172.84 1207.23 26.355 +22630 113 2 0 2165.68 1200.26 26.355 +22631 113 2 0 2158.51 1193.28 26.355 +22632 113 2 0 2151.34 1186.31 26.355 +22633 113 2 0 2144.18 1179.33 26.355 +22634 113 2 0 2137.01 1172.36 26.355 +22635 113 2 0 2129.84 1165.38 26.355 +22636 113 2 0 2122.68 1158.41 26.355 +22637 113 2 0 2115.51 1151.44 26.355 +22638 113 2 0 2108.34 1144.46 26.355 +22639 113 2 0 2101.18 1137.49 26.355 +22640 113 2 0 2094.01 1130.51 26.355 +22641 113 2 0 2086.84 1123.54 26.355 +22642 113 2 0 2079.68 1116.56 26.355 +22643 113 2 0 2072.51 1109.59 26.355 +22644 113 2 0 2065.35 1102.61 26.355 +22645 113 2 0 2058.18 1095.64 26.355 +22646 113 2 0 2051.01 1088.67 26.355 +22647 113 2 0 2043.85 1081.69 26.355 +22648 113 2 0 2036.68 1074.72 26.355 +22649 113 2 0 2029.51 1067.74 26.355 +22650 113 2 0 2022.35 1060.77 26.355 +22651 113 2 0 2015.18 1053.79 26.355 +22652 113 2 0 2008.01 1046.82 26.355 +22653 113 2 0 2000.85 1039.84 26.355 +22654 113 2 0 1993.68 1032.87 26.355 +22655 113 2 0 1986.52 1025.9 26.355 +22656 113 2 0 1979.35 1018.92 26.355 +22657 113 2 0 1972.18 1011.95 26.355 +22658 113 2 0 1965.02 1004.97 26.355 +22659 113 2 0 1957.85 997.998 26.355 +22660 113 2 0 1950.68 991.023 26.355 +22661 113 2 0 1943.52 984.049 26.355 +22662 113 2 0 1936.35 977.074 26.355 +22663 113 2 0 1929.18 970.1 26.355 +22664 113 2 0 1922.02 963.125 26.355 +22665 113 2 0 1914.85 956.151 26.355 +22666 113 2 0 1907.69 949.176 26.355 +22667 113 2 0 1900.52 942.202 26.355 +22668 113 2 0 1893.35 935.228 26.355 +22669 113 2 0 1886.19 928.253 26.355 +22670 113 2 0 1879.02 921.279 26.355 +22671 113 2 0 1871.85 914.304 26.355 +22672 113 2 0 1864.69 907.33 26.355 +22673 113 2 0 1857.52 900.355 26.355 +22674 113 2 0 1850.35 893.381 26.355 +22675 113 2 0 1843.19 886.406 26.355 +22676 113 2 0 1836.02 879.432 26.355 +22677 113 2 0 1828.85 872.458 26.355 +22678 113 2 0 1821.69 865.483 26.355 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1628.2 677.173 26.355 +22706 113 2 0 1621.03 670.199 26.355 +22707 113 2 0 1613.86 663.224 26.355 +22708 113 2 0 1606.7 656.25 26.355 +22709 113 2 0 1599.53 649.276 26.355 +22710 113 2 0 1592.36 642.301 26.355 +22711 113 2 0 1585.2 635.327 26.355 +22712 113 2 0 1578.03 628.352 26.355 +22713 113 1 0 1570.86 621.378 26.355 +22714 114 1 0 1549.53 517.748 26.355 +22715 114 2 0 1542.47 510.666 26.355 +22716 114 2 0 1535.41 503.583 26.355 +22717 114 2 0 1528.35 496.501 26.355 +22718 114 2 0 1521.29 489.419 26.355 +22719 114 2 0 1514.23 482.336 26.355 +22720 114 2 0 1507.17 475.254 26.355 +22721 114 2 0 1500.11 468.172 26.355 +22722 114 2 0 1493.05 461.089 26.355 +22723 114 2 0 1485.99 454.007 26.355 +22724 114 2 0 1478.93 446.925 26.355 +22725 114 2 0 1471.87 439.842 26.355 +22726 114 2 0 1464.81 432.76 26.355 +22727 114 2 0 1457.75 425.677 26.355 +22728 114 2 0 1450.69 418.595 26.355 +22729 114 2 0 1443.63 411.513 26.355 +22730 114 2 0 1436.57 404.43 26.355 +22731 114 2 0 1429.51 397.348 26.355 +22732 114 2 0 1422.45 390.266 26.355 +22733 114 2 0 1415.39 383.183 26.355 +22734 114 2 0 1408.33 376.101 26.355 +22735 114 2 0 1401.27 369.019 26.355 +22736 114 2 0 1394.21 361.936 26.355 +22737 114 2 0 1387.15 354.854 26.355 +22738 114 2 0 1380.09 347.772 26.355 +22739 114 2 0 1373.03 340.689 26.355 +22740 114 2 0 1365.97 333.607 26.355 +22741 114 2 0 1358.91 326.525 26.355 +22742 114 2 0 1351.85 319.442 26.355 +22743 114 2 0 1344.79 312.36 26.355 +22744 114 2 0 1337.73 305.278 26.355 +22745 114 2 0 1330.67 298.195 26.355 +22746 114 2 0 1323.61 291.113 26.355 +22747 114 2 0 1316.55 284.031 26.355 +22748 114 2 0 1309.49 276.948 26.355 +22749 114 2 0 1302.43 269.866 26.355 +22750 114 2 0 1295.37 262.783 26.355 +22751 114 2 0 1288.31 255.701 26.355 +22752 114 2 0 1281.25 248.619 26.355 +22753 114 2 0 1274.19 241.536 26.355 +22754 114 2 0 1267.13 234.454 26.355 +22755 114 2 0 1260.08 227.372 26.355 +22756 114 2 0 1253.02 220.289 26.355 +22757 114 2 0 1245.96 213.207 26.355 +22758 114 2 0 1238.9 206.125 26.355 +22759 114 2 0 1231.84 199.042 26.355 +22760 114 2 0 1224.78 191.96 26.355 +22761 114 2 0 1217.72 184.878 26.355 +22762 114 2 0 1210.66 177.795 26.355 +22763 114 2 0 1203.6 170.713 26.355 +22764 114 2 0 1196.54 163.631 26.355 +22765 114 2 0 1189.48 156.548 26.355 +22766 114 2 0 1182.42 149.466 26.355 +22767 114 2 0 1175.36 142.384 26.355 +22768 114 2 0 1168.3 135.301 26.355 +22769 114 2 0 1161.24 128.219 26.355 +22770 114 2 0 1154.18 121.137 26.355 +22771 114 2 0 1147.12 114.054 26.355 +22772 114 2 0 1140.06 106.972 26.355 +22773 114 2 0 1133.0 99.8895 26.355 +22774 114 2 0 1125.94 92.8072 26.355 +22775 114 2 0 1118.88 85.7248 26.355 +22776 114 2 0 1111.82 78.6425 26.355 +22777 114 2 0 1104.76 71.5601 26.355 +22778 114 2 0 1097.7 64.4778 26.355 +22779 114 2 0 1090.64 57.3954 26.355 +22780 114 2 0 1083.58 50.3131 26.355 +22781 114 2 0 1076.52 43.2307 26.355 +22782 114 2 0 1069.46 36.1484 26.355 +22783 114 2 0 1062.4 29.066 26.355 +22784 114 2 0 1055.34 21.9837 26.355 +22785 114 2 0 1048.28 14.9013 26.355 +22786 114 2 0 1041.22 7.81898 26.355 +22787 114 2 0 1034.16 0.736634 26.355 +22788 114 2 0 1027.1 -6.34571 26.355 +22789 114 2 0 1020.04 -13.4281 26.355 +22790 114 2 0 1012.98 -20.5104 26.355 +22791 114 2 0 1005.92 -27.5928 26.355 +22792 114 2 0 998.864 -34.6751 26.355 +22793 114 2 0 991.804 -41.7575 26.355 +22794 114 2 0 984.744 -48.8398 26.355 +22795 114 2 0 977.684 -55.9221 26.355 +22796 114 2 0 970.625 -63.0045 26.355 +22797 114 2 0 963.565 -70.0868 26.355 +22798 114 2 0 956.505 -77.1692 26.355 +22799 114 2 0 949.445 -84.2515 26.355 +22800 114 2 0 942.385 -91.3339 26.355 +22801 114 2 0 935.326 -98.4162 26.355 +22802 114 2 0 928.266 -105.499 26.355 +22803 114 2 0 921.206 -112.581 26.355 +22804 114 2 0 914.146 -119.663 26.355 +22805 114 2 0 907.087 -126.746 26.355 +22806 114 2 0 900.027 -133.828 26.355 +22807 114 2 0 892.967 -140.91 26.355 +22808 114 2 0 885.907 -147.993 26.355 +22809 114 2 0 878.848 -155.075 26.355 +22810 114 2 0 871.788 -162.157 26.355 +22811 114 2 0 864.728 -169.24 26.355 +22812 114 2 0 857.668 -176.322 26.355 +22813 114 2 0 850.609 -183.404 26.355 +22814 114 2 0 843.549 -190.487 26.355 +22815 114 2 0 836.489 -197.569 26.355 +22816 114 2 0 829.429 -204.651 26.355 +22817 114 2 0 822.369 -211.734 26.355 +22818 114 2 0 815.31 -218.816 26.355 +22819 114 2 0 808.25 -225.898 26.355 +22820 114 2 0 801.19 -232.981 26.355 +22821 114 2 0 794.13 -240.063 26.355 +22822 114 2 0 787.071 -247.146 26.355 +22823 114 2 0 780.011 -254.228 26.355 +22824 114 2 0 772.951 -261.31 26.355 +22825 114 2 0 765.891 -268.393 26.355 +22826 114 2 0 758.831 -275.475 26.355 +22827 114 2 0 751.772 -282.557 26.355 +22828 114 2 0 744.712 -289.64 26.355 +22829 114 2 0 737.652 -296.722 26.355 +22830 114 2 0 730.592 -303.804 26.355 +22831 114 2 0 723.533 -310.887 26.355 +22832 114 2 0 716.473 -317.969 26.355 +22833 114 2 0 709.413 -325.051 26.355 +22834 114 2 0 702.353 -332.134 26.355 +22835 114 2 0 695.294 -339.216 26.355 +22836 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2706.18 1940.66 59.495 +52065 260 2 0 2697.32 1945.28 59.495 +52066 260 2 0 2688.45 1949.91 59.495 +52067 260 2 0 2679.59 1954.54 59.495 +52068 260 2 0 2670.72 1959.16 59.495 +52069 260 2 0 2661.86 1963.79 59.495 +52070 260 2 0 2652.99 1968.42 59.495 +52071 260 2 0 2644.12 1973.04 59.495 +52072 260 2 0 2635.26 1977.67 59.495 +52073 260 2 0 2626.39 1982.3 59.495 +52074 260 2 0 2617.53 1986.92 59.495 +52075 260 2 0 2608.66 1991.55 59.495 +52076 260 2 0 2599.8 1996.18 59.495 +52077 260 2 0 2590.93 2000.8 59.495 +52078 260 2 0 2582.07 2005.43 59.495 +52079 260 2 0 2573.2 2010.05 59.495 +52080 260 2 0 2564.34 2014.68 59.495 +52081 260 2 0 2555.47 2019.31 59.495 +52082 260 2 0 2546.6 2023.93 59.495 +52083 260 2 0 2537.74 2028.56 59.495 +52084 260 2 0 2528.87 2033.19 59.495 +52085 260 2 0 2520.01 2037.81 59.495 +52086 260 2 0 2511.14 2042.44 59.495 +52087 260 2 0 2502.28 2047.07 59.495 +52088 260 2 0 2493.41 2051.69 59.495 +52089 260 2 0 2484.55 2056.32 59.495 +52090 260 2 0 2475.68 2060.95 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76.065 +64682 322 2 0 1949.94 1222.01 76.065 +64683 322 2 0 1951.29 1212.1 76.065 +64684 322 2 0 1952.64 1202.19 76.065 +64685 322 2 0 1953.99 1192.28 76.065 +64686 322 2 0 1955.34 1182.37 76.065 +64687 322 2 0 1956.7 1172.47 76.065 +64688 322 2 0 1958.05 1162.56 76.065 +64689 322 2 0 1959.4 1152.65 76.065 +64690 322 2 0 1960.75 1142.74 76.065 +64691 322 2 0 1962.1 1132.83 76.065 +64692 322 2 0 1963.45 1122.92 76.065 +64693 322 2 0 1964.81 1113.02 76.065 +64694 322 2 0 1966.16 1103.11 76.065 +64695 322 2 0 1967.51 1093.2 76.065 +64696 322 2 0 1968.86 1083.29 76.065 +64697 322 2 0 1970.21 1073.38 76.065 +64698 322 2 0 1971.56 1063.48 76.065 +64699 322 2 0 1972.92 1053.57 76.065 +64700 322 2 0 1974.27 1043.66 76.065 +64701 322 2 0 1975.62 1033.75 76.065 +64702 322 2 0 1976.97 1023.84 76.065 +64703 322 2 0 1978.32 1013.93 76.065 +64704 322 2 0 1979.67 1004.03 76.065 +64705 322 2 0 1981.03 994.118 76.065 +64706 322 2 0 1982.38 984.209 76.065 +64707 322 2 0 1983.73 974.301 76.065 +64708 322 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79579 79580 +78789 1 79579 79580 79581 +78790 1 79580 79581 79582 +78791 1 79581 79582 79583 +78792 1 79582 79583 79584 +78793 1 79583 79584 79585 +78794 1 79584 79585 79586 +78795 1 79585 79586 79587 +78796 1 79586 79587 79588 +78797 1 79587 79588 79589 +78798 1 79588 79589 79590 +78799 1 79589 79590 79591 +78800 1 79590 79591 79592 +78801 1 79591 79592 79593 +78802 1 79592 79593 79594 +78803 1 79593 79594 79595 +78804 1 79594 79595 79596 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..a2a835eb41 --- /dev/null +++ b/examples/QM/LATTE/README @@ -0,0 +1,149 @@ +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 CMake (NOTE: do not use traditional make for this use case) + +% 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 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 + 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-1.74478 -2.171 -0.0244362 -0.00315046 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 @@ -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.1.3uo2 b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2 new file mode 100644 index 0000000000..1a275b6e18 --- /dev/null +++ b/examples/QM/LATTE/dump.8Sep22.series.mpi.1.3uo2 @@ -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.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 + 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 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 + 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 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 + 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 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 + 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) = 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 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 + 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 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 + 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 0.0000000000000000 + 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 + 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) = 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + 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 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 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 + 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) = 9.4142293960430834E-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) = 7.5352324380162372E-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 + 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) = 4.8277581932154590E-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) = 3.8642200550498274E-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) = 3.0930435990228489E-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) = 2.4971325007783207E-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) = 2.0164547809287114E-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) = 1.6283152604046336E-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) = 1.3149870081718973E-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) = 1.0620626600399419E-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) = 8.5778273373193770E-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) = 6.9287575676924007E-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) = 5.5972448897989580E-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) = 4.5214831878581663E-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 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2580825270447349E-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) = 1.0168310637936884E-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) = 8.2183149174852588E-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) = 6.6394667541658237E-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) = 5.3695936585995696E-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) = 4.3461900745001003E-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 + 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) = 2.4940060749933934E-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) = 1.9971474141122769E-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 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 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 + 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) = 2.1659401827633928E-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) = 1.7345285874270644E-008 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) = 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.9084097876224178E-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) = 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 + 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) = 2.9345772478706067E-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) = 2.3501904866662926E-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 + 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) = 1.5073799985998448E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2072183253053481E-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) = 9.6684060757468160E-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) = 7.7432504852481543E-010 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) = 6.2015370616563814E-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) = 4.9667336909919868E-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) = 3.9779135541095911E-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 0.0000000000000000 + SCF error (MAXDQ) = 3.1858737870038567E-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) = 2.5516544432946375E-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) = 2.0436474734708554E-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) = 1.6367773802983265E-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) = 1.3109224816787446E-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) = 1.0550793572150496E-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) = 8.5238371916318556E-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) = 6.8865246838356597E-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) = 5.5630722251009956E-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) = 4.4956038891541539E-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 + 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) = 4.4876803315063718E-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 + 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 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 + 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) = 8.4670165469535874E-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 + 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) = 1.7646021533757050E-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) = 1.4129166143739269E-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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0626272639671157E-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) = 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 + 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) = 4.6585204960258864E-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 + 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) = 2.9900377669367373E-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) = 2.3955643566608842E-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) = 1.9193179097154456E-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) = 1.5377729667420681E-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) = 1.2320902724738403E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 39 + Time for 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 + 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) = 7.9096061411654262E-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) = 6.3374684855510566E-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) = 5.0778455484845608E-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) = 4.0686062074968277E-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) = 3.2599748522876837E-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) = 2.6120719032185491E-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) = 2.0929473243391783E-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 0.0000000000000000 + SCF error (MAXDQ) = 1.6770024369172631E-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) = 1.3437281798367451E-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) = 1.0766917579729807E-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) = 8.6272765376094185E-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) = 6.9128704316412382E-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) = 5.5391814468563894E-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) = 4.4384895758753373E-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) = 3.5565359102207594E-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) = 2.8498496895679182E-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) = 2.2835967117273981E-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 0.0000000000000000 + SCF error (MAXDQ) = 1.8298659920645832E-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) = 1.4662975500456810E-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) = 1.1749725414844647E-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) = 9.4153298491050919E-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) = 7.5447881275891859E-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) = 6.0459073303320565E-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) = 4.8448260958622313E-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) = 3.8823777526175718E-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) = 3.1111551113127689E-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) = 2.4931539055472740E-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) = 1.9979142784620763E-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) = 1.6010641701313943E-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) = 1.2830501106009251E-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) = 1.0282243945169967E-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 + 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) = 1.2685174148874268E-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 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 + 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 1.0000000000000000 + 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 0.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 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 + 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 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 + 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 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 + SCF ITER = 60 + 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 + 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 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 + 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 0.0000000000000000 + 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 + 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) = 8.5725759824129000E-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 1.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 6.6298078138515848E-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) = 5.3232973584727006E-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 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 + 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 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 + 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 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 + 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) = 5.1445022837270926E-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 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 + 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 + 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) = 1.3683637811734428E-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 0.0000000000000000 + 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 0.0000000000000000 + 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 0.0000000000000000 + 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 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.5396460923718962E-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) = 3.6407628445367379E-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) = 2.9198776840821949E-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) = 2.3417406613823744E-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) = 1.8780833088705151E-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) = 1.5062351921280026E-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) = 1.2080159805805124E-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) = 9.6884543721031946E-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) = 7.7703106171611580E-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) = 6.2319541749289442E-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) = 4.9981837335622004E-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) = 4.0086894470547918E-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) = 3.2151020734616509E-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) = 2.5786308865960450E-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) = 2.0681693246871191E-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) = 1.6587663465017499E-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) = 1.3304146673220885E-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) = 1.0670657024647312E-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) = 8.5584925813009249E-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) = 6.8644465667233590E-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) = 5.5057627346144500E-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) = 4.4160273215965162E-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) = 3.5419966959437943E-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) = 2.8409810060026075E-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) = 2.2787107756272462E-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) = 1.8277455104964702E-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) = 1.4660377356534582E-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) = 1.1759120344123630E-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) = 9.4320840027251052E-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) = 7.5655082198977652E-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) = 6.0685279024141892E-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) = 4.8677128994256691E-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) = 3.9045300326279175E-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 1.0000000000000000 + SCF error (MAXDQ) = 3.1319435933596651E-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) = 2.5122792735032817E-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) = 2.0152213231483529E-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) = 1.6165735416961979E-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) = 1.2967182883016903E-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) = 1.0401945971239002E-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) = 8.3442364129382440E-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 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 + 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) = 1.9781355887582563E-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 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 + 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 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 + 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) = 2.6975037056731210E-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 0.0000000000000000 + SCF error (MAXDQ) = 2.1651540053957419E-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) = 1.7376470597740834E-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) = 1.3944225413231592E-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) = 1.1189166343905654E-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) = 8.9779953065249885E-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 + 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 + 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) = 4.6370842816667590E-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) = 3.7203569671628856E-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) = 2.9848316394076591E-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) = 2.3947043810146340E-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) = 1.9212403725710203E-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) = 1.5413804790309626E-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) = 1.2366215340620101E-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) = 9.9211688420197675E-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) = 7.9595436219825899E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for 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 + 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) = 5.1231505038273895E-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) = 4.1101798342602081E-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) = 3.2974943131591772E-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) = 2.6454938906184111E-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) = 2.1224083890380996E-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) = 1.7027486776122203E-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) = 1.3660655717728787E-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) = 1.0959528906617777E-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) = 8.7924818981122144E-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) = 7.0539169394479018E-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) = 5.6591147767903749E-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) = 4.5401024051372474E-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) = 3.6423530413998151E-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) = 2.9221163488912794E-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) = 2.3442929375505628E-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) = 1.8807259305475554E-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) = 1.5088216009928601E-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) = 1.2104569790949427E-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) = 9.7109016383711833E-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 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.7905584205950618E-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) = 6.2499512232250254E-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) = 5.0139905560797615E-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) = 4.0224330533078501E-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) = 3.2269442673538151E-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) = 2.5887803012381028E-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) = 2.0768127217962729E-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) = 1.6660790524980484E-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) = 1.3365881734728191E-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) = 1.0722482901570629E-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) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + 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 + 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) = 3.8277154779109424E-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) = 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + 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 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 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 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + 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 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0590306409596906E-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) = 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 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7013170306465781E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 82 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + 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 1.0000000000000000 + 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 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + 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 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 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 + 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) = 1.3769017670473005E-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 + 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) = 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + 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 0.0000000000000000 + SCF error (MAXDQ) = 1.1724234139087741E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.5522748599918827E-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) = 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 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 + 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) = 4.2109262743394993E-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 0.0000000000000000 + SCF error (MAXDQ) = 3.4315131847151292E-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) = 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + 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 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.3036161039536864E-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) = 1.0628775637400167E-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) = 8.6663010101517557E-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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.1244784537420855E-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) = 2.5479618415147343E-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 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 + 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) = 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 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 + 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) = 1.2689087828254841E-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 + 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 + 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) = 5.3493642238056083E-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) = 4.3290042103238946E-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 + 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) = 2.8400399887384964E-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) = 2.3020502081250171E-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) = 1.8667489288803907E-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) = 1.5143155626118343E-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 + 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) = 9.9743187609302453E-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) = 8.0982160055587116E-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) = 6.5764833434567294E-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) = 5.3417773437924865E-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) = 4.3396671167705847E-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) = 3.5261251885021494E-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) = 2.8655165618118872E-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) = 2.3289819395255762E-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) = 1.8931380740827564E-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) = 1.5390299101802896E-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) = 1.2512862490599019E-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) = 1.0174377584881711E-007 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) = 8.2736648088221898E-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) = 6.7285951144135936E-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) = 5.4724955900198324E-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) = 4.4512193597689986E-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) = 3.6207925435682853E-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) = 2.9454944150408835E-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) = 2.3963019013528708E-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) = 1.9496319003664553E-008 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) = 1.5863192981413476E-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) = 1.2907880209134248E-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) = 1.0503761416202906E-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) = 8.5478956135531803E-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) = 6.9566300497925226E-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) = 5.6619061661322689E-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) = 4.6084004390323230E-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) = 3.7511227457542873E-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) = 3.0534839101648004E-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) = 2.4857230718211554E-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) = 2.0236395892325731E-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) = 1.6475396602544379E-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) = 1.3414056532212726E-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) = 1.0922125426304774E-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) = 8.8936136233286334E-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) = 7.2422268182492644E-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) = 5.8977367434209782E-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 + 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) = 7.1783004695902264E-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 + 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) = 2.5250674595689304E-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 + 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 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 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 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 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.2703859033704816E-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) = 7.5449000380700681E-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 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 + 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) = 3.3122905529481272E-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) = 2.6965569777104292E-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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4554435434632751E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.1851494230441517E-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) = 9.6510677227712449E-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) = 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2463033089745750E-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) = 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5233969641315070E-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) = 1.2412049166243833E-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 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.4610648508580653E-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 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + 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 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 + 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) = 8.0562923287619270E-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) = 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 + 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 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 + 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) = 1.7381118831982789E-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) = 1.4007352641343118E-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 + 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) = 4.7765524289200556E-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) = 3.8530333297259745E-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) = 3.1082255298464645E-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) = 2.5074883713838148E-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) = 2.0229194128695838E-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 + 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) = 1.3167071912789652E-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) = 1.0623258830388949E-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) = 8.5710559005747200E-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) = 6.9154220816436407E-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) = 5.5797001974333682E-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) = 4.5020565808684410E-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) = 3.6326137564657301E-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) = 2.9311359250883129E-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) = 2.3651651925860051E-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) = 1.9085174307598152E-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) = 1.5400693231804041E-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) = 1.2427800322178939E-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) = 1.0029018282509128E-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) = 8.0934395185749963E-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 0.0000000000000000 + SCF error (MAXDQ) = 6.5315854724801170E-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) = 5.2712704423640844E-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) = 4.2542541489609675E-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) = 3.4601156273517120E-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) = 2.8159811926720124E-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) = 2.2919243503061182E-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) = 1.8655272326917327E-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) = 1.5185640189763205E-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) = 1.2362139090171809E-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) = 1.0064296618317314E-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) = 8.1941093910131713E-009 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) = 6.6718813807042920E-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) = 5.4327867760051163E-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) = 4.4240952012941648E-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) = 3.6029206285093096E-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) = 2.9343439900131330E-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) = 2.3899804357796484E-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) = 1.9467173428822093E-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) = 1.5857674062758065E-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) = 1.2918230929415131E-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) = 1.0524278115653374E-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) = 8.5744289446409994E-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) = 6.9862970963896487E-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) = 5.6925808511465448E-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) = 4.6387971242012327E-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) = 3.7802383445750820E-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) = 3.0807989492842580E-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 + 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) = 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 3.0000000000000000 + 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 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 + 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) = 2.2936939014783775E-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) = 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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 1.1761660534403973E-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) = 9.4142293960430834E-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) = 7.5352324380162372E-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) = 6.0314442329456597E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + 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 + 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) = 3.8642200550498274E-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) = 3.0930435990228489E-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) = 2.4971325007783207E-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) = 2.0164547809287114E-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) = 1.6283152604046336E-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 3.0000000000000000 + SCF error (MAXDQ) = 1.3149870081718973E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0620626600399419E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 77 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 8.5778273373193770E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.9287575676924007E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.5972448897989580E-011 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) = 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 3.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 2.3838375717843974E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9266033213227729E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5569878719645658E-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) = 1.2580825270447349E-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) = 1.0168310637936884E-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) = 8.2183149174852588E-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 2.0000000000000000 + SCF error (MAXDQ) = 6.6394667541658237E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.3695936585995696E-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) = 4.3461900745001003E-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) = 3.5116354268893701E-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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 2.2929436127583358E-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) = 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 3.0000000000000000 + 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 2.0000000000000000 + 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 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 + 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) = 3.5896934407197989E-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 3.0000000000000000 + SCF error (MAXDQ) = 2.8740660038550914E-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) = 2.3011899352720633E-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 + 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) = 6.0655508127283042E-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) = 4.8570563659922072E-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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 3.1144906786906290E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 44 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 2.4940060749933934E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 1.5992810054044071E-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 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 + 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) = 5.2665688476949413E-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 2.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 3.3774042895728940E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 54 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 2.7046664685670407E-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 2.0000000000000000 + SCF error (MAXDQ) = 2.1659401827633928E-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) = 1.7345285874270644E-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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 1.1123944654300999E-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) = 8.9084097876224178E-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) = 7.1341785812251146E-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 3.0000000000000000 + SCF error (MAXDQ) = 5.7133546782495159E-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 2.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 3.6642944234444030E-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) = 2.9345772478706067E-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 2.0000000000000000 + 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 + 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) = 1.5073799985998448E-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) = 1.2072183253053481E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + 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) = 9.6684060757468160E-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) = 7.7432504852481543E-010 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 0.0000000000000000 + SCF error (MAXDQ) = 6.2015370616563814E-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) = 4.9667336909919868E-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 6.0000000000000000 + SCF error (MAXDQ) = 3.9779135541095911E-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) = 3.1858737870038567E-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) = 2.5516544432946375E-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) = 2.0436474734708554E-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) = 1.6367773802983265E-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) = 1.3109224816787446E-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 2.0000000000000000 + SCF error (MAXDQ) = 1.0550793572150496E-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) = 8.5238371916318556E-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) = 6.8865246838356597E-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) = 5.5630722251009956E-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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 3.6332048480858248E-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) = 2.9357849484767939E-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 3.0000000000000000 + SCF error (MAXDQ) = 2.3728907727615933E-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 2.0000000000000000 + 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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 1.2529866033617054E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 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 + 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) = 8.4670165469535874E-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 + 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) = 1.7646021533757050E-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) = 1.4129166143739269E-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 + 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) = 9.0626272639671157E-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) = 7.2592315196740032E-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 3.0000000000000000 + SCF error (MAXDQ) = 5.8151080306600988E-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 2.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 3.7321208450347143E-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) = 2.9900377669367373E-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) = 2.3955643566608842E-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) = 1.9193179097154456E-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) = 1.5377729667420681E-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) = 1.2320902724738403E-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) = 9.8718138108466746E-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) = 7.9096061411654262E-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) = 6.3374684855510566E-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) = 5.0778455484845608E-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) = 4.0686062074968277E-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) = 3.2599748522876837E-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) = 2.6120719032185491E-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) = 2.0929473243391783E-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) = 1.6770024369172631E-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) = 1.3437281798367451E-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) = 1.0766917579729807E-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) = 8.6272765376094185E-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) = 6.9128704316412382E-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) = 5.5391814468563894E-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) = 4.4384895758753373E-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 3.0000000000000000 + SCF error (MAXDQ) = 3.5565359102207594E-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) = 2.8498496895679182E-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) = 2.2835967117273981E-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) = 1.8298659920645832E-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) = 1.4662975500456810E-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) = 1.1749725414844647E-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) = 9.4153298491050919E-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) = 7.5447881275891859E-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) = 6.0459073303320565E-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) = 4.8448260958622313E-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) = 3.8823777526175718E-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) = 3.1111551113127689E-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) = 2.4931539055472740E-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) = 1.9979142784620763E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + 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) = 1.6010641701313943E-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) = 1.2830501106009251E-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) = 1.0282243945169967E-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 2.0000000000000000 + SCF error (MAXDQ) = 8.2401374612572909E-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) = 6.6035266144126581E-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 3.0000000000000000 + SCF error (MAXDQ) = 5.2920290372071577E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + 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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 2.7239543953783141E-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 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 + 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) = 2.6952178022732198E-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 2.0000000000000000 + SCF error (MAXDQ) = 2.1602462552117174E-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 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 + SCF ITER = 51 + 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 + 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) = 1.8952510227876473E-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 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 + 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) = 1.2871037569084365E-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 + 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) = 6.6298078138515848E-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 3.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 2.8074209623696333E-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) = 2.2762902673889585E-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 + 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) = 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 + 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) = 4.1254214346864160E-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 2.0000000000000000 + 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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 2.1276143631343558E-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) = 1.7062606623152732E-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) = 1.3683637811734428E-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 + 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) = 4.5396460923718962E-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) = 3.6407628445367379E-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) = 2.9198776840821949E-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) = 2.3417406613823744E-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) = 1.8780833088705151E-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 3.0000000000000000 + SCF error (MAXDQ) = 1.5062351921280026E-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) = 1.2080159805805124E-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) = 9.6884543721031946E-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) = 7.7703106171611580E-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) = 6.2319541749289442E-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) = 4.9981837335622004E-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) = 4.0086894470547918E-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) = 3.2151020734616509E-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) = 2.5786308865960450E-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) = 2.0681693246871191E-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) = 1.6587663465017499E-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 1.0000000000000000 + SCF error (MAXDQ) = 1.3304146673220885E-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) = 1.0670657024647312E-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 2.0000000000000000 + SCF error (MAXDQ) = 8.5584925813009249E-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) = 6.8644465667233590E-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 4.0000000000000000 + SCF error (MAXDQ) = 5.5057627346144500E-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) = 4.4160273215965162E-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 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 3.5419966959437943E-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) = 2.8409810060026075E-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) = 2.2787107756272462E-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) = 1.8277455104964702E-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) = 1.4660377356534582E-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) = 1.1759120344123630E-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) = 9.4320840027251052E-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) = 7.5655082198977652E-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) = 6.0685279024141892E-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) = 4.8677128994256691E-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) = 3.9045300326279175E-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 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 3.1319435933596651E-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) = 2.5122792735032817E-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) = 2.0152213231483529E-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 2.0000000000000000 + SCF error (MAXDQ) = 1.6165735416961979E-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) = 1.2967182883016903E-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) = 1.0401945971239002E-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 3.0000000000000000 + SCF error (MAXDQ) = 8.3442364129382440E-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 1.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 4.3070436106518173E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 2.2229773577464584E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 88 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + 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 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 + 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) = 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 3.0000000000000000 + SCF error (MAXDQ) = 5.2099907784430854E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 19 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.1847101543091014E-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) = 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 + 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) = 1.3944225413231592E-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) = 1.1189166343905654E-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) = 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 + 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) = 5.7796197980852781E-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 2.0000000000000000 + SCF error (MAXDQ) = 4.6370842816667590E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 30 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.7203569671628856E-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) = 2.9848316394076591E-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 2.0000000000000000 + SCF error (MAXDQ) = 2.3947043810146340E-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) = 1.9212403725710203E-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) = 1.5413804790309626E-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) = 1.2366215340620101E-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) = 9.9211688420197675E-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 1.0000000000000000 + Time getdeltaq 4.0000000000000000 + SCF error (MAXDQ) = 7.9595436219825899E-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) = 6.3857645771214777E-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) = 5.1231505038273895E-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) = 4.1101798342602081E-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) = 3.2974943131591772E-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) = 2.6454938906184111E-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) = 2.1224083890380996E-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) = 1.7027486776122203E-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) = 1.3660655717728787E-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) = 1.0959528906617777E-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) = 8.7924818981122144E-008 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 3.0000000000000000 + SCF error (MAXDQ) = 7.0539169394479018E-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) = 5.6591147767903749E-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) = 4.5401024051372474E-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) = 3.6423530413998151E-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) = 2.9221163488912794E-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) = 2.3442929375505628E-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) = 1.8807259305475554E-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) = 1.5088216009928601E-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) = 1.2104569790949427E-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) = 9.7109016383711833E-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 2.0000000000000000 + SCF error (MAXDQ) = 7.7905584205950618E-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 3.0000000000000000 + SCF error (MAXDQ) = 6.2499512232250254E-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) = 5.0139905560797615E-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 1.0000000000000000 + SCF error (MAXDQ) = 4.0224330533078501E-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) = 3.2269442673538151E-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) = 2.5887803012381028E-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) = 2.0768127217962729E-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) = 1.6660790524980484E-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) = 1.3365881734728191E-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) = 1.0722482901570629E-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) = 8.6017704070684431E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + 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) = 6.9005845482195127E-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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 4.4408721144861829E-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) = 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 3.0000000000000000 + SCF error (MAXDQ) = 2.8579028032993392E-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) = 2.2926616161100810E-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) = 1.8391443923349016E-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 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 + 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) = 1.6610758182267205E-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) = 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 3.0000000000000000 + SCF error (MAXDQ) = 1.0781902061163251E-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) = 8.7045154828491178E-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) = 7.0355537340471841E-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 3.0000000000000000 + SCF error (MAXDQ) = 5.6924076119457823E-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) = 4.6098213335454830E-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 2.0000000000000000 + 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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 2.5150615712288271E-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 1.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 1.1210475336920211E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 6.0990056782728175E-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 3.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 3.3137564470209213E-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 3.0000000000000000 + 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 3.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 1.1969506941156283E-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) = 9.7627189665772107E-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) = 7.9626032434276794E-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) = 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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 4.3198373766983877E-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) = 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 2.0000000000000000 + SCF error (MAXDQ) = 2.8733909696043725E-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) = 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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 1.5701566713488546E-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 2.0000000000000000 + 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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 8.5849749531519137E-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) = 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 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 + 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) = 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 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 + 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) = 4.2109262743394993E-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 + SCF ITER = 63 + Time for 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 + SCF ITER = 64 + 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 + 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) = 1.8573966809043441E-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 2.0000000000000000 + SCF error (MAXDQ) = 1.5138225117894422E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.2338325916516624E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0056740995523228E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + 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 3.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 4.4400227938723447E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.6194591768179407E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + 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 2.0000000000000000 + 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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 1.5989376489500273E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.3036161039536864E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 79 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.0628775637400167E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 7.0660921558385326E-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) = 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 3.0000000000000000 + SCF error (MAXDQ) = 4.6981307733062749E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 3.8315572936653552E-011 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) = 3.1244784537420855E-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) = 2.5479618415147343E-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 3.0000000000000000 + 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 2.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 1.3818834965206861E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.1271539257506902E-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) = 9.1882057517977955E-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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 6.1121108174688743E-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) = 4.9840132021472527E-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 3.0000000000000000 + SCF error (MAXDQ) = 4.0749625895841746E-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) = 3.3170133306725802E-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 + 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) = 2.4454469682355651E-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 + 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) = 1.2689087828254841E-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 + 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) = 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 + 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) = 2.8400399887384964E-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) = 2.3020502081250171E-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) = 1.8667489288803907E-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) = 1.5143155626118343E-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 3.0000000000000000 + SCF error (MAXDQ) = 1.2288180049058184E-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) = 9.9743187609302453E-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) = 8.0982160055587116E-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 3.0000000000000000 + SCF error (MAXDQ) = 6.5764833434567294E-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) = 5.3417773437924865E-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) = 4.3396671167705847E-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) = 3.5261251885021494E-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) = 2.8655165618118872E-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) = 2.3289819395255762E-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) = 1.8931380740827564E-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) = 1.5390299101802896E-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) = 1.2512862490599019E-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 3.0000000000000000 + SCF error (MAXDQ) = 1.0174377584881711E-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) = 8.2736648088221898E-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) = 6.7285951144135936E-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) = 5.4724955900198324E-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) = 4.4512193597689986E-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) = 3.6207925435682853E-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 3.0000000000000000 + SCF error (MAXDQ) = 2.9454944150408835E-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) = 2.3963019013528708E-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) = 1.9496319003664553E-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 3.0000000000000000 + SCF error (MAXDQ) = 1.5863192981413476E-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) = 1.2907880209134248E-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) = 1.0503761416202906E-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) = 8.5478956135531803E-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) = 6.9566300497925226E-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) = 5.6619061661322689E-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) = 4.6084004390323230E-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) = 3.7511227457542873E-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 2.0000000000000000 + SCF error (MAXDQ) = 3.0534839101648004E-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) = 2.4857230718211554E-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) = 2.0236395892325731E-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) = 1.6475396602544379E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + 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) = 1.3414056532212726E-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) = 1.0922125426304774E-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 2.0000000000000000 + SCF error (MAXDQ) = 8.8936136233286334E-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) = 7.2422268182492644E-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) = 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 2.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 3.9117298289426117E-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) = 3.1860070137668117E-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 3.0000000000000000 + SCF error (MAXDQ) = 2.5950697146726043E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + 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 3.0000000000000000 + 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 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 + 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) = 2.5250674595689304E-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 3.0000000000000000 + SCF error (MAXDQ) = 2.0525646216018600E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 46 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 1.3566986101221090E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + 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 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 + 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) = 5.9338076674464446E-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 3.0000000000000000 + SCF error (MAXDQ) = 4.8265103136380105E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 53 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 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 + 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) = 2.5984774554288492E-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 3.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 1.3997966341605661E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.1391168452945521E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 60 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 9.2703859033704816E-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) = 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 2.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 4.9985130479157647E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 4.0688591385062978E-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) = 3.3122905529481272E-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 3.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 1.7874924873595432E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + 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 + SCF ITER = 70 + 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 + SCF ITER = 71 + 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 + 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) = 7.8595963071137476E-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) = 6.4010063915986848E-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) = 5.2133475314519728E-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) = 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 2.0000000000000000 + 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 3.0000000000000000 + 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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 1.8698798065486244E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.5233969641315070E-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) = 1.2412049166243833E-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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 8.2405526846685007E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 84 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 6.7158167915692957E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 5.4722226749959191E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.4610648508580653E-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 2.0000000000000000 + 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 1.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 2.4141355581264179E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 90 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.9682588892067088E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 91 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + SCF error (MAXDQ) = 1.6041945549716274E-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) = 1.3078871319294194E-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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 8.6958218403765386E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 95 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.0858874323675991E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 96 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 4.7059023344786510E-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) = 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 3.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 2.5588420271560608E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 3.0000000000000000 + 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 3.0000000000000000 + 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 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 + 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) = 1.1268392552388207E-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 + 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) = 5.1620616199121727E-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 + 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) = 1.4007352641343118E-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 3.0000000000000000 + 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 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 + 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) = 5.9218143697581382E-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) = 4.7765524289200556E-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) = 3.8530333297259745E-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) = 3.1082255298464645E-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) = 2.5074883713838148E-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) = 2.0229194128695838E-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) = 1.6320338933617506E-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) = 1.3167071912789652E-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) = 1.0623258830388949E-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) = 8.5710559005747200E-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) = 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 3.0000000000000000 + SCF error (MAXDQ) = 5.5797001974333682E-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) = 4.5020565808684410E-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) = 3.6326137564657301E-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) = 2.9311359250883129E-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) = 2.3651651925860051E-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) = 1.9085174307598152E-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) = 1.5400693231804041E-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) = 1.2427800322178939E-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) = 1.0029018282509128E-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) = 8.0934395185749963E-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) = 6.5315854724801170E-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) = 5.2712704423640844E-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) = 4.2542541489609675E-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) = 3.4601156273517120E-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) = 2.8159811926720124E-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) = 2.2919243503061182E-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) = 1.8655272326917327E-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) = 1.5185640189763205E-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) = 1.2362139090171809E-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) = 1.0064296618317314E-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) = 8.1941093910131713E-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) = 6.6718813807042920E-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 1.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 5.4327867760051163E-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 4.0000000000000000 + SCF error (MAXDQ) = 4.4240952012941648E-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) = 3.6029206285093096E-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) = 2.9343439900131330E-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) = 2.3899804357796484E-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) = 1.9467173428822093E-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 3.0000000000000000 + SCF error (MAXDQ) = 1.5857674062758065E-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) = 1.2918230929415131E-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 5.0000000000000000 + SCF error (MAXDQ) = 1.0524278115653374E-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 3.0000000000000000 + SCF error (MAXDQ) = 8.5744289446409994E-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) = 6.9862970963896487E-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) = 5.6925808511465448E-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) = 4.6387971242012327E-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) = 3.7802383445750820E-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) = 3.0807989492842580E-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 3.0000000000000000 + SCF error (MAXDQ) = 2.5108781720462048E-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) = 2.0465473760111763E-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 3.0000000000000000 + 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 3.0000000000000000 + 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 2.0000000000000000 + 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 3.0000000000000000 + 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 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 + 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 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 + 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 1.0000000000000000 + SCF error (MAXDQ) = 7.0666313689571325E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 34 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 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 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + 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 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 0.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + 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 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 0.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0998120192340366E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 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 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 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 + 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 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 + 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) = 3.2331752457759322E-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 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 + 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 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 + 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) = 1.0510662877161181E-005 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) = 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.4463623168612401E-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) = 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 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 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 9.0650859707608333E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 38 + Time for 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 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.7229368454738676E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 42 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + 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 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2241726876638381E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 47 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + 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 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 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 + 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) = 2.9345772478706067E-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 + 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) = 1.5073799985998448E-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) = 1.2072183253053481E-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) = 9.6684060757468160E-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) = 7.7432504852481543E-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) = 6.2015370616563814E-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) = 4.9667336909919868E-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) = 3.9779135541095911E-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) = 3.1858737870038567E-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) = 2.5516544432946375E-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) = 2.0436474734708554E-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) = 1.6367773802983265E-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) = 1.3109224816787446E-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) = 1.0550793572150496E-010 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) = 8.5238371916318556E-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) = 6.8865246838356597E-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) = 5.5630722251009956E-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) = 4.4956038891541539E-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) = 3.6332048480858248E-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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.2529866033617054E-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) = 1.0126122163001128E-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) = 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 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 + 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) = 1.7646021533757050E-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) = 1.4129166143739269E-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 + 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) = 4.6585204960258864E-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 + 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) = 2.9900377669367373E-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 + 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) = 1.9193179097154456E-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) = 1.5377729667420681E-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) = 1.2320902724738403E-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) = 9.8718138108466746E-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 0.0000000000000000 + SCF error (MAXDQ) = 7.9096061411654262E-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) = 6.3374684855510566E-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) = 5.0778455484845608E-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) = 4.0686062074968277E-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) = 3.2599748522876837E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 45 + 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 + 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) = 2.0929473243391783E-007 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) = 1.6770024369172631E-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) = 1.3437281798367451E-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) = 1.0766917579729807E-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) = 8.6272765376094185E-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) = 6.9128704316412382E-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) = 5.5391814468563894E-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) = 4.4384895758753373E-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) = 3.5565359102207594E-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) = 2.8498496895679182E-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) = 2.2835967117273981E-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) = 1.8298659920645832E-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) = 1.4662975500456810E-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) = 1.1749725414844647E-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) = 9.4153298491050919E-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) = 7.5447881275891859E-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) = 6.0459073303320565E-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) = 4.8448260958622313E-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) = 3.8823777526175718E-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) = 3.1111551113127689E-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) = 2.4931539055472740E-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) = 1.9979142784620763E-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) = 1.6010641701313943E-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) = 1.2830501106009251E-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) = 1.0282243945169967E-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 0.0000000000000000 + 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 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 + 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 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 + 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) = 8.2648394754913923E-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 1.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 1.0000000000000000 + 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 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 + 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) = 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 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 + 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 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 + 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 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 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + 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 1.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 7.6009920579878099E-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) = 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 0.0000000000000000 + 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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 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 + 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) = 1.3683637811734428E-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 0.0000000000000000 + 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 0.0000000000000000 + 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 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 + 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) = 3.6407628445367379E-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) = 2.9198776840821949E-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) = 2.3417406613823744E-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) = 1.8780833088705151E-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) = 1.5062351921280026E-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) = 1.2080159805805124E-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) = 9.6884543721031946E-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) = 7.7703106171611580E-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) = 6.2319541749289442E-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) = 4.9981837335622004E-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) = 4.0086894470547918E-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) = 3.2151020734616509E-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) = 2.5786308865960450E-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) = 2.0681693246871191E-008 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) = 1.6587663465017499E-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) = 1.3304146673220885E-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) = 1.0670657024647312E-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) = 8.5584925813009249E-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) = 6.8644465667233590E-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) = 5.5057627346144500E-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) = 4.4160273215965162E-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) = 3.5419966959437943E-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) = 2.8409810060026075E-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) = 2.2787107756272462E-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) = 1.8277455104964702E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4660377356534582E-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) = 1.1759120344123630E-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) = 9.4320840027251052E-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) = 7.5655082198977652E-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) = 6.0685279024141892E-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) = 4.8677128994256691E-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) = 3.9045300326279175E-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) = 3.1319435933596651E-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) = 2.5122792735032817E-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) = 2.0152213231483529E-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 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6165735416961979E-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) = 1.2967182883016903E-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) = 1.0401945971239002E-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) = 8.3442364129382440E-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) = 6.6942229537403364E-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 1.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.7834622667578515E-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) = 1.4321210883849744E-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) = 1.1479706074624119E-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) = 9.2130747475493990E-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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.7544190806547704E-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) = 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 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 + 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) = 1.3944225413231592E-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) = 1.1189166343905654E-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) = 8.9779953065249885E-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 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 + 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) = 4.6370842816667590E-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 + 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) = 2.9848316394076591E-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) = 2.3947043810146340E-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) = 1.9212403725710203E-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) = 1.5413804790309626E-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) = 1.2366215340620101E-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) = 9.9211688420197675E-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) = 7.9595436219825899E-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) = 6.3857645771214777E-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) = 5.1231505038273895E-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) = 4.1101798342602081E-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) = 3.2974943131591772E-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) = 2.6454938906184111E-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) = 2.1224083890380996E-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) = 1.7027486776122203E-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) = 1.3660655717728787E-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) = 1.0959528906617777E-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) = 8.7924818981122144E-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) = 7.0539169394479018E-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) = 5.6591147767903749E-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) = 4.5401024051372474E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + Time for 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 + 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) = 2.9221163488912794E-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) = 2.3442929375505628E-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) = 1.8807259305475554E-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) = 1.5088216009928601E-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) = 1.2104569790949427E-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) = 9.7109016383711833E-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) = 7.7905584205950618E-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) = 6.2499512232250254E-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) = 5.0139905560797615E-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) = 4.0224330533078501E-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) = 3.2269442673538151E-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) = 2.5887803012381028E-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) = 2.0768127217962729E-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) = 1.6660790524980484E-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) = 1.3365881734728191E-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) = 1.0722482901570629E-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) = 8.6017704070684431E-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) = 6.9005845482195127E-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) = 5.5357052275439855E-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) = 4.4408721144861829E-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 0.0000000000000000 + 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 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4752910004744990E-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) = 1.1835310509411556E-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) = 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 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 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 8.0513341306209796E-006 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) = 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 + 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) = 2.5764414138818026E-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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.0781902061163251E-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) = 8.7045154828491178E-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 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 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 2.0561040414701637E-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) = 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 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 + 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 0.0000000000000000 + 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 + 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) = 4.0614447693876343E-008 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) = 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4674644388534830E-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) = 1.1969506941156283E-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) = 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.3198373766983877E-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) = 3.5231518813461093E-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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.5701566713488546E-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) = 1.2839536100983651E-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 0.0000000000000000 + Time to getrho 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 5.7396509767215775E-010 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) = 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 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 + 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 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 + 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) = 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 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 1.0000000000000000 + SCF error (MAXDQ) = 4.0749625895841746E-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) = 3.3170133306725802E-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) = 2.7113866707395573E-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 + 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) = 5.3493642238056083E-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) = 4.3290042103238946E-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) = 3.5054153431079982E-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) = 2.8400399887384964E-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) = 2.3020502081250171E-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) = 1.8667489288803907E-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) = 1.5143155626118343E-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 + 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) = 9.9743187609302453E-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) = 8.0982160055587116E-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) = 6.5764833434567294E-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) = 5.3417773437924865E-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) = 4.3396671167705847E-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) = 3.5261251885021494E-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) = 2.8655165618118872E-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) = 2.3289819395255762E-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) = 1.8931380740827564E-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) = 1.5390299101802896E-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) = 1.2512862490599019E-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) = 1.0174377584881711E-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) = 8.2736648088221898E-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) = 6.7285951144135936E-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) = 5.4724955900198324E-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) = 4.4512193597689986E-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) = 3.6207925435682853E-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) = 2.9454944150408835E-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) = 2.3963019013528708E-008 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) = 1.9496319003664553E-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) = 1.5863192981413476E-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 0.0000000000000000 + SCF error (MAXDQ) = 1.2907880209134248E-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) = 1.0503761416202906E-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) = 8.5478956135531803E-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) = 6.9566300497925226E-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) = 5.6619061661322689E-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) = 4.6084004390323230E-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) = 3.7511227457542873E-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) = 3.0534839101648004E-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) = 2.4857230718211554E-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) = 2.0236395892325731E-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) = 1.6475396602544379E-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) = 1.3414056532212726E-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) = 1.0922125426304774E-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) = 8.8936136233286334E-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) = 7.2422268182492644E-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) = 5.8977367434209782E-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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 3.9117298289426117E-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) = 3.1860070137668117E-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) = 2.5950697146726043E-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) = 2.1137747108213034E-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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.4027012884554324E-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) = 1.1427092605487132E-010 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) = 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 0.0000000000000000 + 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 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 + 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 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 + 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) = 6.4177890204408783E-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) = 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 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 + 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 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 + 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) = 1.7632298399128388E-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) = 1.4218409196686821E-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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.8494259252684913E-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) = 3.9109552818494819E-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) = 3.1541618183972275E-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 0.0000000000000000 + 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 + 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) = 1.6547878534112215E-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) = 1.3392848963178494E-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) = 1.0891866719653365E-007 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) = 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 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 + 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) = 4.7765524289200556E-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) = 3.8530333297259745E-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) = 3.1082255298464645E-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) = 2.5074883713838148E-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) = 2.0229194128695838E-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) = 1.6320338933617506E-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 + 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) = 8.5710559005747200E-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) = 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 + 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) = 4.5020565808684410E-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) = 3.6326137564657301E-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) = 2.9311359250883129E-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) = 2.3651651925860051E-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) = 1.9085174307598152E-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) = 1.5400693231804041E-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) = 1.2427800322178939E-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) = 1.0029018282509128E-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) = 8.0934395185749963E-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) = 6.5315854724801170E-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) = 5.2712704423640844E-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) = 4.2542541489609675E-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) = 3.4601156273517120E-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) = 2.8159811926720124E-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) = 2.2919243503061182E-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) = 1.8655272326917327E-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) = 1.5185640189763205E-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) = 1.2362139090171809E-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) = 1.0064296618317314E-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) = 8.1941093910131713E-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) = 6.6718813807042920E-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) = 5.4327867760051163E-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) = 4.4240952012941648E-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) = 3.6029206285093096E-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) = 2.9343439900131330E-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) = 2.3899804357796484E-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) = 1.9467173428822093E-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) = 1.5857674062758065E-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) = 1.2918230929415131E-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) = 1.0524278115653374E-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) = 8.5744289446409994E-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) = 6.9862970963896487E-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) = 5.6925808511465448E-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) = 4.6387971242012327E-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) = 3.7802383445750820E-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) = 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 0.0000000000000000 + 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 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + 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 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 + SCF ITER = 83 + 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 + SCF ITER = 86 + 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 + 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) = 3.2765308852544806E-005 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 0.0000000000000000 + SCF error (MAXDQ) = 3.1180223822091513E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + 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 + 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) = 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 + SCF ITER = 95 + 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 + 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) = 2.4248331661702593E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + 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 + SCF ITER = 98 + 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 + 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) = 2.0811543907650609E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + 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 + SCF ITER = 101 + 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 + 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) = 1.7844817764123277E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + 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 + SCF ITER = 104 + 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 + SCF ITER = 105 + 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) = 1.5290725066230415E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 106 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + 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 + SCF ITER = 107 + 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) = 1.3790719611606050E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 108 + 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) = 1.3095989551459297E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 109 + 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) = 1.2435799994325869E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 110 + 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) = 1.1808504679855503E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 111 + 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) = 1.1212524671178059E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 112 + 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) = 1.0646347353704400E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 113 + 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) = 1.0108525288043957E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 114 + 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) = 9.5976746039561078E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 115 + 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) = 9.1124733352376808E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 116 + 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) = 8.6516594898222721E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 117 + 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) = 8.2140291980392632E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 118 + 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) = 7.7984345839832159E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 119 + 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) = 7.4037817379135618E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 120 + 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) = 7.0290286166008187E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 121 + 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) = 6.6731829896360395E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 122 + 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) = 6.3353003633137561E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 123 + 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) = 6.0144819616914091E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 124 + 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) = 5.7098727314075504E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 125 + 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) = 5.4206594511940764E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 126 + 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) = 5.1460687672255645E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 127 + 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) = 4.8853654465164098E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 128 + 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) = 4.6378506133315511E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 129 + 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) = 4.4028599934797796E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 130 + 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) = 4.1797623373529547E-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 + SCF ITER = 132 + 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 + SCF ITER = 134 + 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 + SCF ITER = 135 + 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 + SCF ITER = 136 + 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 + SCF ITER = 137 + 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 + SCF ITER = 138 + 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 + SCF ITER = 139 + 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 + SCF ITER = 140 + 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 + SCF ITER = 141 + 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 + SCF ITER = 142 + 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 + SCF ITER = 143 + 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 + SCF ITER = 144 + 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 + SCF ITER = 145 + 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 + SCF ITER = 146 + 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 + SCF ITER = 147 + 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 + SCF ITER = 148 + 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 + SCF ITER = 149 + 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 + SCF ITER = 150 + 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 + SCF ITER = 151 + 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 + SCF ITER = 152 + 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 + SCF ITER = 153 + 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 + SCF ITER = 154 + 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 + SCF ITER = 155 + 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 + SCF ITER = 156 + 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 + SCF ITER = 157 + 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 + SCF ITER = 158 + 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 + SCF ITER = 159 + 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 + SCF ITER = 160 + 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 + SCF ITER = 161 + 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 + SCF ITER = 162 + 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) = 7.9106147543583916E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 163 + 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) = 7.5095811469250151E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 164 + 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) = 7.1288776493094730E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 165 + 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) = 6.7674739367973302E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 166 + 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) = 6.4243913533434949E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 167 + 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) = 6.0987014560698327E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 168 + 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) = 5.7895223459780709E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 169 + 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) = 5.4960172912732475E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 170 + 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) = 5.2173915310316232E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 171 + 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) = 4.9528907819507140E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 172 + 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) = 4.7017990023601186E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 173 + 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) = 4.4634365237161688E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 174 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 4.2371579933586645E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 175 + 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) = 4.0223507935532865E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 176 + 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) = 3.8184333783775060E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 177 + 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) = 3.6248538182181989E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 178 + 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) = 3.4410878779755905E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 179 + 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) = 3.2666381821755408E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 180 + 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) = 3.1010322965041581E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 181 + 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) = 2.9438219384392283E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 182 + 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) = 2.7945815606056357E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 183 + 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) = 2.6529070784597764E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 184 + 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) = 2.5184149354817720E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 185 + 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) = 2.3907409607559771E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 186 + 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) = 2.2695396351135599E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 187 + 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) = 2.1544826900310454E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 188 + 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) = 2.0452587201624794E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 189 + 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) = 1.9415719376691953E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 190 + 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) = 1.8431416404229850E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 191 + 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) = 1.7497014515033271E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 192 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 1.0000000000000000 + Time getdeltaq 0.0000000000000000 + SCF error (MAXDQ) = 1.6609983333193412E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 193 + 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) = 1.5767919991915846E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 194 + 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) = 1.4968546990790088E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 195 + 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) = 1.4209698906419987E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 196 + 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 + SCF ITER = 58 + 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 + SCF ITER = 59 + 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 + SCF ITER = 61 + 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 + SCF ITER = 63 + 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 + SCF ITER = 65 + 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 + SCF ITER = 66 + 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 + SCF ITER = 69 + 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 + SCF ITER = 70 + 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 + SCF ITER = 72 + 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 + SCF ITER = 73 + 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 + SCF ITER = 74 + 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 + SCF ITER = 76 + 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 + SCF ITER = 77 + 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 + SCF ITER = 78 + 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 + SCF ITER = 79 + 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 + SCF ITER = 80 + 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 + SCF ITER = 81 + 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 + SCF ITER = 82 + 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 + SCF ITER = 83 + 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 + SCF ITER = 84 + 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 + SCF ITER = 85 + 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 + SCF ITER = 86 + 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 + SCF ITER = 87 + 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 + SCF ITER = 88 + 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 + SCF ITER = 89 + 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 + SCF ITER = 90 + 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 + SCF ITER = 91 + 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 + SCF ITER = 92 + 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 + SCF ITER = 93 + 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 + SCF ITER = 94 + 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 + SCF ITER = 95 + 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 + SCF ITER = 96 + 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) = 4.1058366455626327E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 97 + 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) = 3.5814508868581285E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 98 + 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) = 3.1240375857333191E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 99 + 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) = 2.7250433852765710E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 100 + 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) = 2.3770073387385793E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + 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) = 2.0734213104223187E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 102 + 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) = 1.8086083592994129E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 103 + 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) = 1.5776165548375687E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 104 + 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) = 1.3761263927269951E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 105 + 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) = 1.2003700474716439E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 106 + 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) = 1.0470608747814580E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 107 + 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) = 9.1333200435972373E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 108 + 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) = 7.9668270080990311E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 109 + 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) = 6.9493159904343571E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 110 + 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) = 6.0617596675527352E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 111 + 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) = 5.2875602696289548E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 112 + 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) = 4.6122403618564789E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 113 + 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) = 4.0231710707328006E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 114 + 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) = 3.5093368178085171E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 115 + 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) = 3.0611286272463900E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 116 + 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) = 2.6701650213123429E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 117 + 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 + SCF ITER = 122 + 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 + SCF ITER = 123 + 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 + SCF ITER = 124 + 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 + SCF ITER = 125 + 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 + SCF ITER = 126 + 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 + SCF ITER = 127 + 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 + SCF ITER = 128 + 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 + SCF ITER = 129 + 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 + SCF ITER = 130 + 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 + SCF ITER = 131 + 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 + SCF ITER = 132 + 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 + SCF ITER = 133 + 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 + SCF ITER = 134 + 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 + SCF ITER = 135 + 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 + SCF ITER = 136 + 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 + SCF ITER = 137 + 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 + SCF ITER = 138 + 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 + SCF ITER = 139 + 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 + SCF ITER = 140 + 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 + SCF ITER = 141 + 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 + SCF ITER = 142 + 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 + SCF ITER = 143 + 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 + SCF ITER = 144 + 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 + SCF ITER = 145 + 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 + SCF ITER = 146 + 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 + SCF ITER = 147 + 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 + SCF ITER = 148 + 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 + SCF ITER = 149 + 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 + SCF ITER = 150 + 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 + SCF ITER = 151 + 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 + SCF ITER = 152 + 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 + SCF ITER = 153 + 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) = 1.7014676334525802E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 154 + 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) = 1.4841657902664451E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 155 + 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) = 1.2945998717484031E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 156 + 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) = 1.1292552448693982E-009 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 157 + 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) = 9.8503338819000419E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 158 + 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) = 8.5921980641501250E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 159 + 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) = 7.4948902639704329E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 160 + 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) = 6.5375982405413424E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 161 + 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) = 5.7026061650589099E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 162 + 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) = 4.9742210350700589E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 163 + 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) = 4.3389569714946674E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 164 + 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) = 3.7848002509832668E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 165 + 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) = 3.3014357914140646E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 166 + 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) = 2.8798219364745137E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 167 + 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) = 2.5119384350347218E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 168 + 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) = 2.1911117364936672E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 169 + 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) = 1.9113988170005314E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 170 + 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) = 1.6671919400579327E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 171 + 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) = 1.4542644866111232E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 172 + 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) = 1.2685552608360240E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 173 + 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) = 1.1064349436651355E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 174 + 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) = 9.6519792158744622E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 175 + 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) = 8.4199314187571872E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 176 + 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) = 7.3441697168163955E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 177 + 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) = 6.4054317405748407E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 178 + 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) = 5.5880633453853079E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 179 + 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) = 4.8743564740050260E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 180 + 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) = 4.2514769482693282E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 181 + 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) = 3.7089553650559992E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 182 + 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) = 3.2347680090083486E-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 + 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) = 0.10306909864181946 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 23 + 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 + SCF ITER = 24 + 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 + SCF ITER = 26 + 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 + 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) = 4.3391921798902278E-002 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 28 + 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 + SCF ITER = 29 + 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 + SCF ITER = 30 + 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 + SCF ITER = 31 + 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 + SCF ITER = 32 + 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 + SCF ITER = 33 + 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 + SCF ITER = 34 + 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 + SCF ITER = 35 + 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 + SCF ITER = 36 + 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 + SCF ITER = 37 + 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 + 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) = 6.6520058725159092E-003 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 2.0000000000000000 + SCF error (MAXDQ) = 5.6127157508907288E-003 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) = 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 2.0000000000000000 + SCF error (MAXDQ) = 3.9954979193990159E-003 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 2.0000000000000000 + SCF error (MAXDQ) = 3.3707267286970932E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 43 + 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 + SCF ITER = 44 + 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 + SCF ITER = 45 + 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 + SCF ITER = 46 + 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) = 1.7049182606900803E-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 2.0000000000000000 + SCF error (MAXDQ) = 1.4370146066988720E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 48 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.2108396318577519E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 49 + 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) = 1.0199004776085818E-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 3.0000000000000000 + SCF error (MAXDQ) = 8.5871690898708941E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 51 + 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) = 7.2266263674780618E-004 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) = 6.0783169033507001E-004 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) = 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 2.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 3.6018090626210864E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + 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) = 3.0200232060972887E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + 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) = 2.5294550392174209E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + 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) = 2.1159253019442659E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + 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) = 1.7674551994395493E-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 3.0000000000000000 + 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 3.0000000000000000 + SCF error (MAXDQ) = 1.2267830042955730E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + 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) = 1.0188067155136871E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + 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) = 8.4389221305380957E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + 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) = 8.1864648566742915E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 65 + 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) = 8.0350922078809006E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 66 + 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) = 7.8505654880323128E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 67 + 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) = 7.6408992216392413E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 68 + 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) = 7.6004236545190729E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 69 + 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) = 7.5173758591673412E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 70 + 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) = 7.3919682990419844E-005 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) = 7.2335201138362670E-005 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) = 7.0497743291486614E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 73 + 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) = 6.8471474335973781E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 74 + 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) = 6.6309402729003430E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 75 + 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) = 6.4055161715814712E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 76 + 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) = 6.1744513658590350E-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 2.0000000000000000 + SCF error (MAXDQ) = 5.9406619724367005E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 78 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 5.4738995423297965E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 80 + 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 + SCF ITER = 81 + 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 + 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) = 4.7988861694769902E-005 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) = 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 2.0000000000000000 + SCF error (MAXDQ) = 4.3767331123212294E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 85 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 4.1756061272546496E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 86 + 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 + SCF ITER = 87 + 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 + SCF ITER = 88 + 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 + SCF ITER = 89 + 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 + 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) = 3.2765308852544806E-005 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) = 3.1180223822091513E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 92 + 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 + SCF ITER = 93 + 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 + SCF ITER = 94 + 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 + SCF ITER = 95 + 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 + SCF ITER = 96 + 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 + SCF ITER = 97 + 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 + SCF ITER = 98 + 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 + SCF ITER = 99 + 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 + SCF ITER = 100 + 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) = 1.9773308422177394E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 101 + 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 + SCF ITER = 102 + 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 + SCF ITER = 103 + 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 + SCF ITER = 104 + 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 + SCF ITER = 105 + 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 + SCF ITER = 106 + 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 + SCF ITER = 107 + 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) = 1.3790719611606050E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 108 + 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) = 1.3095989551459297E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 109 + 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) = 1.2435799994325869E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 110 + 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) = 1.1808504679855503E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 111 + 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) = 1.1212524671178059E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 112 + 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) = 1.0646347353704400E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 113 + 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) = 1.0108525288043957E-005 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 114 + 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) = 9.5976746039561078E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 115 + 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) = 9.1124733352376808E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 116 + 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) = 8.6516594898222721E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 117 + 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) = 8.2140291980392632E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 118 + 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) = 7.7984345839832159E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 119 + 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) = 7.4037817379135618E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 120 + 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) = 7.0290286166008187E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 121 + 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) = 6.6731829896360395E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 122 + 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) = 6.3353003633137561E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 123 + 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) = 6.0144819616914091E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 124 + 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) = 5.7098727314075504E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 125 + 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) = 5.4206594511940764E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 126 + 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) = 5.1460687672255645E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 127 + 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) = 4.8853654465164098E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 128 + 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) = 4.6378506133315511E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 129 + 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) = 4.4028599934797796E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 130 + 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) = 4.1797623373529547E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 131 + 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) = 3.9679578174300900E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 132 + 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) = 3.7668765738851917E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 133 + 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) = 3.5759771708221422E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 134 + 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) = 3.3947453328408983E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 135 + 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) = 3.2226925265055328E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 136 + 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) = 3.0593547594159887E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 137 + 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) = 2.9042913608501308E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 138 + 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) = 2.7570838003754261E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 139 + 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) = 2.6173346360236494E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 140 + 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) = 2.4846664407052188E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 141 + 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) = 2.3587208402009452E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 142 + 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) = 2.2391574816538196E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 143 + 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) = 2.1256532632962788E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 144 + 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) = 2.0179013390242417E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 145 + 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) = 1.9156103753248388E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 146 + 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 + SCF ITER = 147 + 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 + SCF ITER = 149 + 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 + SCF ITER = 150 + 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 + SCF ITER = 151 + 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 + SCF ITER = 152 + 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 + SCF ITER = 153 + 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 + SCF ITER = 154 + 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 + SCF ITER = 155 + 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 + SCF ITER = 156 + 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 + SCF ITER = 157 + 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 + SCF ITER = 158 + 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 + SCF ITER = 159 + 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 + SCF ITER = 160 + 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 + SCF ITER = 161 + 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 + SCF ITER = 162 + 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 + SCF ITER = 163 + 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 + SCF ITER = 164 + 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 + SCF ITER = 165 + 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 + SCF ITER = 166 + 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 + SCF ITER = 167 + 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 + SCF ITER = 168 + 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 + SCF ITER = 169 + 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 + SCF ITER = 170 + 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 + SCF ITER = 171 + 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 + SCF ITER = 172 + 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 + SCF ITER = 173 + 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) = 4.4634365237161688E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 174 + 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) = 4.2371579933586645E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 175 + 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) = 4.0223507935532865E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 176 + 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) = 3.8184333783775060E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 177 + 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) = 3.6248538182181989E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 178 + 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) = 3.4410878779755905E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 179 + 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) = 3.2666381821755408E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 180 + 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) = 3.1010322965041581E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 181 + 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) = 2.9438219384392283E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 182 + 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) = 2.7945815606056357E-007 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 2.0000000000000000 + SCF error (MAXDQ) = 2.6529070784597764E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 184 + 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) = 2.5184149354817720E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 185 + 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) = 2.3907409607559771E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 186 + 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) = 2.2695396351135599E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 187 + 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) = 2.1544826900310454E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 188 + 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) = 2.0452587201624794E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 189 + 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) = 1.9415719376691953E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 190 + 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) = 1.8431416404229850E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 191 + 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) = 1.7497014515033271E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 192 + 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) = 1.6609983333193412E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 193 + 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) = 1.5767919991915846E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 194 + 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) = 1.4968546990790088E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 195 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 1.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 1.4209698906419987E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 196 + 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) = 1.3489321404325239E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 197 + 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) = 1.2805463478482437E-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 3.0000000000000000 + SCF error (MAXDQ) = 1.2156276019137380E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 199 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 0.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + 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 2.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 1.0399591099385930E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 202 + 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) = 9.8723707098180569E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 203 + 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) = 9.3718799054620661E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 204 + 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) = 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 3.0000000000000000 + SCF error (MAXDQ) = 8.4457291715800409E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 206 + 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) = 8.0175632355405924E-008 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 2.0000000000000000 + SCF error (MAXDQ) = 7.6111021596325656E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 208 + Time for GETMDF-QCONSISTENCY-ORTHOMYH 1.0000000000000000 + Time to getrho 2.0000000000000000 + Time for GETMDF-QCONSISTENCY-BUILDRHO 2.0000000000000000 + Time getdeltaq 2.0000000000000000 + SCF error (MAXDQ) = 7.2252496874369854E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 209 + 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) = 6.8589557367104703E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 210 + 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) = 6.5112337632733386E-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 + SCF ITER = 54 + 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 + SCF ITER = 55 + 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) = 1.1121086256262736E-003 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 56 + 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) = 9.7012509113580947E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 57 + 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) = 8.4626629687323263E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 58 + 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) = 7.3821884115299330E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 59 + 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) = 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 2.0000000000000000 + SCF error (MAXDQ) = 5.6174296783184641E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 61 + 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) = 4.9001811123172700E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 62 + 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) = 4.2745015999889890E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 63 + 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) = 3.7287025676435714E-004 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 64 + 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 + SCF ITER = 65 + 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 + SCF ITER = 78 + 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 + SCF ITER = 79 + 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 + SCF ITER = 80 + 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 + SCF ITER = 82 + 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 + SCF ITER = 83 + 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 + SCF ITER = 85 + 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 + SCF ITER = 86 + 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 + SCF ITER = 87 + 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 + SCF ITER = 88 + 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 + SCF ITER = 89 + 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 + SCF ITER = 90 + 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 + SCF ITER = 91 + 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 + SCF ITER = 92 + 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 + SCF ITER = 93 + 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 + SCF ITER = 94 + 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 + SCF ITER = 95 + 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 + SCF ITER = 96 + 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 + SCF ITER = 97 + 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 + SCF ITER = 98 + 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 + SCF ITER = 99 + 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 + SCF ITER = 100 + 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 + SCF ITER = 101 + 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 + SCF ITER = 102 + 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 + SCF ITER = 103 + 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 + SCF ITER = 104 + 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 + SCF ITER = 105 + 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 + SCF ITER = 106 + 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) = 1.0470608747814580E-006 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 107 + 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) = 9.1333200435972373E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 108 + 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) = 7.9668270080990311E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 109 + 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) = 6.9493159904343571E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 110 + 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) = 6.0617596675527352E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 111 + 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) = 5.2875602696289548E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 112 + 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) = 4.6122403618564789E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 113 + 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) = 4.0231710707328006E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 114 + 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) = 3.5093368178085171E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 115 + 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) = 3.0611286272463900E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 116 + 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) = 2.6701650213123429E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 117 + 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) = 2.3291346618048436E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 118 + 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) = 2.0316602500347614E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 119 + 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) = 1.7721788403424199E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 120 + 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) = 1.5458381164012991E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 121 + 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) = 1.3484053706935839E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 122 + 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) = 1.1761884821659407E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 123 + 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) = 1.0259668725698390E-007 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 124 + 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) = 8.9493138677454454E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 125 + 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) = 7.8063170816378147E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 126 + 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) = 6.8093008454006565E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 127 + 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) = 5.9396246365750471E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 128 + 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) = 5.1810210122127387E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 129 + 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) = 4.5193062181425603E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 130 + 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) = 3.9421046205134758E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 131 + 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) = 3.4386231306804405E-008 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 132 + 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 + SCF ITER = 133 + 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 + SCF ITER = 134 + 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 + SCF ITER = 135 + 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 + SCF ITER = 136 + 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 + SCF ITER = 137 + 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 + SCF ITER = 138 + 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 + SCF ITER = 139 + 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 + SCF ITER = 140 + 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 + SCF ITER = 141 + 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 + SCF ITER = 142 + 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 + SCF ITER = 143 + 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 + SCF ITER = 144 + 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 + SCF ITER = 145 + 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 + SCF ITER = 146 + 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 + SCF ITER = 147 + 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 + SCF ITER = 148 + 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 + SCF ITER = 149 + 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 + SCF ITER = 150 + 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 + SCF ITER = 151 + 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 + SCF ITER = 152 + 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 + SCF ITER = 153 + 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 + SCF ITER = 154 + 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 + SCF ITER = 155 + 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 + SCF ITER = 156 + 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 + SCF ITER = 157 + 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 + SCF ITER = 158 + 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 + SCF ITER = 159 + 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) = 7.4948902639704329E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 160 + 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 + SCF ITER = 161 + 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) = 5.7026061650589099E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 162 + 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) = 4.9742210350700589E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 163 + 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) = 4.3389569714946674E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 164 + 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) = 3.7848002509832668E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 165 + 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) = 3.3014357914140646E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 166 + 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) = 2.8798219364745137E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 167 + 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) = 2.5119384350347218E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 168 + 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) = 2.1911117364936672E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 169 + 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) = 1.9113988170005314E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 170 + 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) = 1.6671919400579327E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 171 + 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) = 1.4542644866111232E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 172 + 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) = 1.2685552608360240E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 173 + 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) = 1.1064349436651355E-010 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 174 + 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) = 9.6519792158744622E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 175 + 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) = 8.4199314187571872E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 176 + 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) = 7.3441697168163955E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 177 + 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) = 6.4054317405748407E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 178 + 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) = 5.5880633453853079E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 179 + 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) = 4.8743564740050260E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 180 + 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) = 4.2514769482693282E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 181 + 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) = 3.7089553650559992E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 182 + 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) = 3.2347680090083486E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 183 + 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) = 2.8216762260058204E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 184 + 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) = 2.4616531035803746E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 185 + 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) = 2.1473489653089928E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 186 + 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) = 1.8736234785876604E-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 2.0000000000000000 + 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 2.0000000000000000 + SCF error (MAXDQ) = 1.4248602298039259E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 189 + 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) = 1.2432166407450040E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 190 + 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) = 1.0841216813162191E-011 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 191 + 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) = 9.4526608762635078E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 192 + 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) = 8.2481799168476755E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 193 + 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) = 7.2006844931138403E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 194 + 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) = 6.2793104049774229E-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 2.0000000000000000 + SCF error (MAXDQ) = 5.4767301804758972E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 196 + 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) = 4.7786219425915988E-012 SCF Tol = 9.9999999999999998E-013 + SCF ITER = 197 + 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 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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/hip_device.h b/lib/gpu/geryon/hip_device.h index fadeec8711..f809323ee7 100644 --- a/lib/gpu/geryon/hip_device.h +++ b/lib/gpu/geryon/hip_device.h @@ -394,7 +394,7 @@ UCL_Device::~UCL_Device() { clear(); } -int UCL_Device::set_platform(const int) { +int UCL_Device::set_platform(const int pid) { clear(); #ifdef UCL_DEBUG assert(pid=0 && iH2>=0) { + compute_newsite(iO,iH1,iH2, &m[iO], qO, alpha, x_); + } else { + m[iO] = ix; + m[iO].w = qO; + hneigh[i*4] = iO; + hneigh[i*4+1] = iO; + } } } } + +/* ---------------------------------------------------------------------- + Compute initial value of force, energy and virial for each local particle. + The values calculated on oxygens use the virtual charge position (m) and + they are stored in a separate array (ansO) for further distribution + in a separate kernel. For some hydrogens located on the boundary + of the local region, oxygens are non-local and the contribution + of oxygen is calculated separately in this kernel for them . +---------------------------------------------------------------------- */ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, const __global numtyp4 *restrict lj1, const __global numtyp4 *restrict lj3, @@ -331,8 +376,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, iH1 = hneigh[i*4 ]; iH2 = hneigh[i*4+1]; x1 = m[iO]; - } - if (itype == typeH) { + } else if (itype == typeH) { iO = hneigh[i *4 ]; iH1 = hneigh[iO*4 ]; iH2 = hneigh[iO*4+1]; @@ -415,12 +459,12 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, fO.x += delx * force_coul; fO.y += dely * force_coul; fO.z += delz * force_coul; - fO.w += 0; + //fO.w += 0; } else { f.x += delx * force_coul; f.y += dely * force_coul; f.z += delz * force_coul; - f.w += 0; + //f.w += 0; } if (EVFLAG && eflag) { e_coul += prefactor*(_erfc-factor_coul); @@ -431,7 +475,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, fd.y = dely*force_coul; fd.z = delz*force_coul; if (itype == typeO) { - numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha; numtyp4 vdi, vdj; numtyp4 xH1; fetch4(xH1,iH1,pos_tex); numtyp4 xH2; fetch4(xH2,iH2,pos_tex); @@ -449,15 +493,15 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; //vdj.w = vdj.w; } else vdj = jx; - vO[0] += 0.5*(vdi.x - vdj.x)*fd.x; - vO[1] += 0.5*(vdi.y - vdj.y)*fd.y; - vO[2] += 0.5*(vdi.z - vdj.z)*fd.z; - vO[3] += 0.5*(vdi.x - vdj.x)*fd.y; - vO[4] += 0.5*(vdi.x - vdj.x)*fd.z; - vO[5] += 0.5*(vdi.y - vdj.y)*fd.z; + vO[0] += (numtyp)0.5*(vdi.x - vdj.x)*fd.x; + vO[1] += (numtyp)0.5*(vdi.y - vdj.y)*fd.y; + vO[2] += (numtyp)0.5*(vdi.z - vdj.z)*fd.z; + vO[3] += (numtyp)0.5*(vdi.x - vdj.x)*fd.y; + vO[4] += (numtyp)0.5*(vdi.x - vdj.x)*fd.z; + vO[5] += (numtyp)0.5*(vdi.y - vdj.y)*fd.z; } else { if (jtype == typeO) { - numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha; numtyp4 vdj; numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); @@ -505,7 +549,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, prefactor *= qqrd2e*x1m.w/r; numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); - numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp cO = (numtyp)1 - alpha, cH = (numtyp)0.5*alpha; numtyp4 fd; fd.x = delx * force_coul * cH; fd.y = dely * force_coul * cH; @@ -516,7 +560,7 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_, f.z += fd.z; if (EVFLAG && eflag) { - e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha; + e_coul += prefactor*(_erfc-factor_coul) * (numtyp)0.5 * alpha; } if (EVFLAG && vflag) { numtyp4 xH1; fetch4(xH1,iH1,pos_tex); @@ -746,12 +790,12 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, fO.x += delx * force_coul; fO.y += dely * force_coul; fO.z += delz * force_coul; - fO.w += 0; + //fO.w += 0; } else { f.x += delx * force_coul; f.y += dely * force_coul; f.z += delz * force_coul; - f.w += 0; + //f.w += 0; } if (EVFLAG && eflag) { e_coul += prefactor*(_erfc-factor_coul); @@ -762,7 +806,7 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, fd.y = dely*force_coul; fd.z = delz*force_coul; if (itype == typeO) { - numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha; numtyp4 vdi, vdj; numtyp4 xH1; fetch4(xH1,iH1,pos_tex); numtyp4 xH2; fetch4(xH2,iH2,pos_tex); @@ -780,15 +824,15 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, vdj.z = xjO.z*cO + xjH1.z*cH + xjH2.z*cH; //vdj.w = vdj.w; } else vdj = jx; - vO[0] += 0.5*(vdi.x - vdj.x)*fd.x; - vO[1] += 0.5*(vdi.y - vdj.y)*fd.y; - vO[2] += 0.5*(vdi.z - vdj.z)*fd.z; - vO[3] += 0.5*(vdi.x - vdj.x)*fd.y; - vO[4] += 0.5*(vdi.x - vdj.x)*fd.z; - vO[5] += 0.5*(vdi.y - vdj.y)*fd.z; + vO[0] += (numtyp)0.5*(vdi.x - vdj.x)*fd.x; + vO[1] += (numtyp)0.5*(vdi.y - vdj.y)*fd.y; + vO[2] += (numtyp)0.5*(vdi.z - vdj.z)*fd.z; + vO[3] += (numtyp)0.5*(vdi.x - vdj.x)*fd.y; + vO[4] += (numtyp)0.5*(vdi.x - vdj.x)*fd.z; + vO[5] += (numtyp)0.5*(vdi.y - vdj.y)*fd.z; } else { if (jtype == typeO) { - numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha; numtyp4 vdj; numtyp4 xjH1; fetch4(xjH1,jH1,pos_tex); numtyp4 xjH2; fetch4(xjH2,jH2,pos_tex); @@ -836,7 +880,7 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_, prefactor *= qqrd2e*x1m.w/r; numtyp force_coul = r2inv*prefactor * (_erfc + EWALD_F*grij*expm2 - factor_coul); - numtyp cO = 1 - alpha, cH = 0.5*alpha; + numtyp cO = (numtyp)1.0 - alpha, cH = (numtyp)0.5*alpha; numtyp4 fd; fd.x = delx * force_coul * cH; fd.y = dely * force_coul * cH; 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..0dbc4d03cf 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 = "1.4.10" 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', \ + '1.4.10' : '1c203b7fd462d9934834f643f09f3c06', \ } # print error message or help diff --git a/potentials/Bi.meam b/potentials/Bi.meam new file mode 100644 index 0000000000..c76ad17b2a --- /dev/null +++ b/potentials/Bi.meam @@ -0,0 +1,14 @@ +# DATE: 2022-05-11 UNITS: metal CONTRIBUTOR: Henan Zhou hz185@msstate.edu CITATION: Henan Zhou et al 2021 Modelling Simul. Mater. Sci. Eng. 29 065008 +# parameter file +erose_form = 0 +augt1 = 0 +rc=5.5 +delr = 0.1 +zbl(1,1) = 0 + +# params for like-elements +nn2(1,1) = 1 +repuls(1,1)=0.0 +attrac(1,1)=0.0 +Cmin(1,1,1)=0.68 +Cmax(1,1,1)=1.70 diff --git a/potentials/library.meam b/potentials/library.meam index e70825eaf5..0a0bbe0408 100644 --- a/potentials/library.meam +++ b/potentials/library.meam @@ -1,4 +1,4 @@ -# DATE: 2012-06-29 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992) +# DATE: 2012-06-29 UNITS: metal DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992) # meam data from vax files fcc,bcc,dia 11/4/92 # elt lat z ielement atwt # alpha b0 b1 b2 b3 alat esub asub @@ -48,10 +48,10 @@ 1.0 3.57 1.60 3.70 1.0 0 'Ni' 'fcc' 12. 28 58.71 4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10 -1.0 1.692 4.987 3.683 1.0 1 +1.0 1.692 4.987 3.683 1.0 1 'Nix' 'fcc' 12. 28 58.71 4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10 -1.0 0.00 0.000 3.683 1.0 1 +1.0 0.00 0.000 3.683 1.0 1 'Ni' 'fcc' 12. 28 58.71 4.99 3.25 0.80 4 1.50 3.52 4.45 1.07 1.0 -4.052 13.14 3.786 1.0 1 @@ -81,7 +81,7 @@ 1.0 1.50000 8.09942666 4.8 1. 0 'Li' 'bcc' 8. 3 6.939 2.97244804 1.425 1.00 1.00169907 1.00 3.509 1.65 0.87 -1.0 0.26395017 0.44431129 -0.2 1. 0 +1.0 0.26395017 0.44431129 -0.2 1. 0 'Na' 'bcc' 8. 11 22.9898 3.64280541 2.313 1.00 1.00173951 1.00 4.291 1.13 0.9 1.0 3.55398839 0.68807569 -0.2 1. 0 @@ -138,10 +138,10 @@ 1.0 15. 2.09 -6.00 2.5 1 'C' 'dia' 4. 6 12.0111 4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00 -1.0 10.5 1.54 -8.75 3.2 1 +1.0 10.5 1.54 -8.75 3.2 1 'C' 'dia' 4. 6 12.0111 -4.38 3.30 2.80 1.50 3.20 3.567 7.37 1.00 -1.0 10.3 1.54 -8.80 2.5 1 +4.38 3.30 2.80 1.50 3.20 3.567 7.37 1.00 +1.0 10.3 1.54 -8.80 2.5 1 'C' 'dia' 4. 6 12.0111 4.38 4.60 3.45 4.00 4.20 3.567 7.37 1.061 1.0 15.0 1.74 -8.00 2.5 1 @@ -170,9 +170,13 @@ 2.96 2.96 3.0 2.0 3.0 0.74 2.235 36.4 1.0 0.2 6.0 0.0 22.8 0 'Vac' 'fcc' 12. 1 1. -0 0 0.0 0 0.0 1E+08 0 1 +0 0 0.0 0 0.0 1E+08 0 1 0 0 0 0 1. 0 'zz' 'zzz' 99. 1 1. 0 0 0.0 0 0.0 0. 0. 0. 0 0 0 0 1. 0 - + +# Henan Zhou et al 2021 Modelling Simul. Mater. Sci. Eng. 29 065008 +'Bi' 'sc' 6 83 208.98 +6.55 6.17 2.7 4.8 2.6 3.27 2.16 1.14 +1 1.1 2.3 2.2 1 -5 diff --git a/python/examples/pizza/dump.py b/python/examples/pizza/dump.py deleted file mode 100644 index cdc73a8b38..0000000000 --- a/python/examples/pizza/dump.py +++ /dev/null @@ -1,1233 +0,0 @@ -# Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories -# -# Copyright (2005) 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. - -# for python3 compatibility - -from __future__ import print_function - -# dump tool - -oneline = "Read, write, manipulate dump files and particle attributes" - -docstr = """ -d = dump("dump.one") read in one or more dump files -d = dump("dump.1 dump.2.gz") can be gzipped -d = dump("dump.*") wildcard expands to multiple files -d = dump("dump.*",0) two args = store filenames, but don't read - - incomplete and duplicate snapshots are deleted - if atoms have 5 or 8 columns, assign id,type,x,y,z (ix,iy,iz) - atoms will be unscaled if stored in files as scaled - -time = d.next() read next snapshot from dump files - - used with 2-argument constructor to allow reading snapshots one-at-a-time - snapshot will be skipped only if another snapshot has same time stamp - return time stamp of snapshot read - return -1 if no snapshots left or last snapshot is incomplete - no column name assignment or unscaling is performed - -d.map(1,"id",3,"x") assign names to atom columns (1-N) - - not needed if dump file is self-describing - -d.tselect.all() select all timesteps -d.tselect.one(N) select only timestep N -d.tselect.none() deselect all timesteps -d.tselect.skip(M) select every Mth step -d.tselect.test("$t >= 100 and $t < 10000") select matching timesteps -d.delete() delete non-selected timesteps - - selecting a timestep also selects all atoms in the timestep - skip() and test() only select from currently selected timesteps - test() uses a Python Boolean expression with $t for timestep value - Python comparison syntax: == != < > <= >= and or - -d.aselect.all() select all atoms in all steps -d.aselect.all(N) select all atoms in one step -d.aselect.test("$id > 100 and $type == 2") select match atoms in all steps -d.aselect.test("$id > 100 and $type == 2",N) select matching atoms in one step - - all() with no args selects atoms from currently selected timesteps - test() with one arg selects atoms from currently selected timesteps - test() sub-selects from currently selected atoms - test() uses a Python Boolean expression with $ for atom attributes - Python comparison syntax: == != < > <= >= and or - $name must end with a space - -d.write("file") write selected steps/atoms to dump file -d.write("file",head,app) write selected steps/atoms to dump file -d.scatter("tmp") write selected steps/atoms to multiple files - - write() can be specified with 2 additional flags - headd = 0/1 for no/yes snapshot header, app = 0/1 for write vs append - scatter() files are given timestep suffix: e.g. tmp.0, tmp.100, etc - -d.scale() scale x,y,z to 0-1 for all timesteps -d.scale(100) scale atom coords for timestep N -d.unscale() unscale x,y,z to box size to all timesteps -d.unscale(1000) unscale atom coords for timestep N -d.wrap() wrap x,y,z into periodic box via ix,iy,iz -d.unwrap() unwrap x,y,z out of box via ix,iy,iz -d.owrap("other") wrap x,y,z to same image as another atom -d.sort() sort atoms by atom ID in all selected steps -d.sort("x") sort atoms by column value in all steps -d.sort(1000) sort atoms in timestep N - - scale(), unscale(), wrap(), unwrap(), owrap() operate on all steps and atoms - wrap(), unwrap(), owrap() require ix,iy,iz be defined - owrap() requires a column be defined which contains an atom ID - name of that column is the argument to owrap() - x,y,z for each atom is wrapped to same image as the associated atom ID - useful for wrapping all molecule's atoms the same so it is contiguous - -m1,m2 = d.minmax("type") find min/max values for a column -d.set("$ke = $vx * $vx + $vy * $vy") set a column to a computed value -d.setv("type",vector) set a column to a vector of values -d.spread("ke",N,"color") 2nd col = N ints spread over 1st col -d.clone(1000,"color") clone timestep N values to other steps - - minmax() operates on selected timesteps and atoms - set() operates on selected timesteps and atoms - left hand side column is created if necessary - left-hand side column is unset or unchanged for non-selected atoms - equation is in Python syntax - use $ for column names, $name must end with a space - setv() operates on selected timesteps and atoms - if column label does not exist, column is created - values in vector are assigned sequentially to atoms, so may want to sort() - length of vector must match # of selected atoms - spread() operates on selected timesteps and atoms - min and max are found for 1st specified column across all selected atoms - atom's value is linear mapping (1-N) between min and max - that is stored in 2nd column (created if needed) - useful for creating a color map - clone() operates on selected timesteps and atoms - values at every timestep are set to value at timestep N for that atom ID - useful for propagating a color map - -t = d.time() return vector of selected timestep values -fx,fy,... = d.atom(100,"fx","fy",...) return vector(s) for atom ID N -fx,fy,... = d.vecs(1000,"fx","fy",...) return vector(s) for timestep N - - atom() returns vectors with one value for each selected timestep - vecs() returns vectors with one value for each selected atom in the timestep - -index,time,flag = d.iterator(0/1) loop over dump snapshots -time,box,atoms,bonds,tris = d.viz(index) return list of viz objects -d.atype = "color" set column returned as "type" by viz -d.extra("dump.bond") read bond list from dump file -d.extra(data) extract bond/tri/line list from data - - iterator() loops over selected timesteps - iterator() called with arg = 0 first time, with arg = 1 on subsequent calls - index = index within dump object (0 to # of snapshots) - time = timestep value - flag = -1 when iteration is done, 1 otherwise - viz() returns info for selected atoms for specified timestep index - time = timestep value - box = [xlo,ylo,zlo,xhi,yhi,zhi] - atoms = id,type,x,y,z for each atom as 2d array - bonds = id,type,x1,y1,z1,x2,y2,z2,t1,t2 for each bond as 2d array - if bonds() was used to define bonds, else empty list - tris = id,type,x1,y1,z1,x2,y2,z2,x3,y3,z3,nx,ny,nz for each tri as 2d array - if extra() was used to define tris, else empty list - lines = id,type,x1,y1,z1,x2,y2,z2 for each line as 2d array - if extra() was used to define lines, else empty list - atype is column name viz() will return as atom type (def = "type") - extra() stores list of bonds/tris/lines to return each time viz() is called -""" - -# History -# 8/05, Steve Plimpton (SNL): original version -# 12/09, David Hart (SNL): allow use of NumPy or Numeric -# 03/17, Richard Berger (Temple U): improve Python 3 compatibility, -# simplify read_snapshot by using reshape - -# ToDo list -# try to optimize this line in read_snap: words += f.readline().split() -# allow $name in aselect.test() and set() to end with non-space -# should next() snapshot be auto-unscaled ? - -# Variables -# flist = list of dump file names -# increment = 1 if reading snapshots one-at-a-time -# nextfile = which file to read from via next() -# eof = ptr into current file for where to read via next() -# nsnaps = # of snapshots -# nselect = # of selected snapshots -# snaps = list of snapshots -# names = dictionary of column names: -# key = "id", value = column # (0 to M-1) -# tselect = class for time selection -# aselect = class for atom selection -# atype = name of vector used as atom type by viz extract -# bondflag = 0 if no bonds, 1 if they are defined statically -# bondlist = static list of bonds to viz() return for all snapshots -# only a list of atom pairs, coords have to be created for each snapshot -# triflag = 0 if no tris, 1 if they are defined statically, 2 if dynamic -# trilist = static list of tris to return via viz() for all snapshots -# lineflag = 0 if no lines, 1 if they are defined statically -# linelist = static list of lines to return via viz() for all snapshots -# Snap = one snapshot -# time = time stamp -# tselect = 0/1 if this snapshot selected -# natoms = # of atoms -# nselect = # of selected atoms in this snapshot -# aselect[i] = 0/1 for each atom -# xlo,xhi,ylo,yhi,zlo,zhi = box bounds (float) -# atoms[i][j] = 2d array of floats, i = 0 to natoms-1, j = 0 to ncols-1 - -# Imports and external programs - -import sys, re, glob, types -from os import popen -from math import * # any function could be used by set() - -try: - import numpy as np - oldnumeric = False -except: - import Numeric as np - oldnumeric = True - -try: from DEFAULTS import PIZZA_GUNZIP -except: PIZZA_GUNZIP = "gunzip" - -# Class definition - -class dump: - - # -------------------------------------------------------------------- - - def __init__(self,*list): - self.snaps = [] - self.nsnaps = self.nselect = 0 - self.names = {} - self.tselect = tselect(self) - self.aselect = aselect(self) - self.atype = "type" - self.bondflag = 0 - self.bondlist = [] - self.triflag = 0 - self.trilist = [] - self.triobj = 0 - self.lineflag = 0 - self.linelist = [] - - # flist = list of all dump file names - - words = list[0].split() - self.flist = [] - for word in words: self.flist += glob.glob(word) - if len(self.flist) == 0 and len(list) == 1: - raise Exception("no dump file specified") - - if len(list) == 1: - self.increment = 0 - self.read_all() - else: - self.increment = 1 - self.nextfile = 0 - self.eof = 0 - - # -------------------------------------------------------------------- - - def read_all(self): - - # read all snapshots from each file - # test for gzipped files - - for file in self.flist: - if file[-3:] == ".gz": - f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r') - else: f = open(file) - - snap = self.read_snapshot(f) - while snap: - self.snaps.append(snap) - print(snap.time,end='') - sys.stdout.flush() - snap = self.read_snapshot(f) - - f.close() - print() - - # sort entries by timestep, cull duplicates - - self.snaps.sort(self.compare_time) - self.cull() - self.nsnaps = len(self.snaps) - print("read %d snapshots" % self.nsnaps) - - # select all timesteps and atoms - - self.tselect.all() - - # set default names for atom columns if file wasn't self-describing - - if len(self.snaps) == 0: - print("no column assignments made") - elif len(self.names): - print("assigned columns:",self.names2str()) - elif self.snaps[0].atoms is None: - print("no column assignments made") - elif len(self.snaps[0].atoms[0]) == 5: - self.map(1,"id",2,"type",3,"x",4,"y",5,"z") - print("assigned columns:",self.names2str()) - elif len(self.snaps[0].atoms[0]) == 8: - self.map(1,"id",2,"type",3,"x",4,"y",5,"z",6,"ix",7,"iy",8,"iz") - print("assigned columns:",self.names2str()) - else: - print("no column assignments made") - - # if snapshots are scaled, unscale them - - if (not self.names.has_key("x")) or \ - (not self.names.has_key("y")) or \ - (not self.names.has_key("z")): - print("no unscaling could be performed") - elif self.nsnaps > 0: - if self.scaled(self.nsnaps-1): self.unscale() - else: print("dump is already unscaled") - - # -------------------------------------------------------------------- - # read next snapshot from list of files - - def next(self): - - if not self.increment: raise Exception("cannot read incrementally") - - # read next snapshot in current file using eof as pointer - # if fail, try next file - # if new snapshot time stamp already exists, read next snapshot - - while 1: - f = open(self.flist[self.nextfile],'rb') - f.seek(self.eof) - snap = self.read_snapshot(f) - if not snap: - self.nextfile += 1 - if self.nextfile == len(self.flist): return -1 - f.close() - self.eof = 0 - continue - self.eof = f.tell() - f.close() - try: - self.findtime(snap.time) - continue - except: break - - # select the new snapshot with all its atoms - - self.snaps.append(snap) - snap = self.snaps[self.nsnaps] - snap.tselect = 1 - snap.nselect = snap.natoms - for i in range(snap.natoms): snap.aselect[i] = 1 - self.nsnaps += 1 - self.nselect += 1 - - return snap.time - - # -------------------------------------------------------------------- - # read a single snapshot from file f - # return snapshot or 0 if failed - # assign column names if not already done and file is self-describing - # convert xs,xu to x - - def read_snapshot(self,f): - try: - snap = Snap() - item = f.readline() - snap.time = int(f.readline().decode().split()[0]) # just grab 1st field - item = f.readline() - snap.natoms = int(f.readline().decode()) - - snap.aselect = np.zeros(snap.natoms) - - item = f.readline().decode() - words = f.readline().split() - snap.xlo,snap.xhi = float(words[0]),float(words[1]) - words = f.readline().split() - snap.ylo,snap.yhi = float(words[0]),float(words[1]) - words = f.readline().split() - snap.zlo,snap.zhi = float(words[0]),float(words[1]) - - item = f.readline().decode() - if len(self.names) == 0: - words = item.split()[2:] - if len(words): - for i in range(len(words)): - if words[i] == "xs" or words[i] == "xu": - self.names["x"] = i - elif words[i] == "ys" or words[i] == "yu": - self.names["y"] = i - elif words[i] == "zs" or words[i] == "zu": - self.names["z"] = i - else: self.names[words[i]] = i - - if snap.natoms: - words = f.readline().decode().split() - ncol = len(words) - for i in range(1,snap.natoms): - words += f.readline().decode().split() - floats = map(float,words) - if oldnumeric: - atom_data = np.array(list(floats),np.Float) - else: - atom_data = np.array(list(floats),np.float) - - snap.atoms = atom_data.reshape((snap.natoms, ncol)) - else: - snap.atoms = None - return snap - except: - return None - - # -------------------------------------------------------------------- - # decide if snapshot i is scaled/unscaled from coords of first and last atom - - def scaled(self,i): - ix = self.names["x"] - iy = self.names["y"] - iz = self.names["z"] - natoms = self.snaps[i].natoms - if natoms == 0: return 0 - x1 = self.snaps[i].atoms[0][ix] - y1 = self.snaps[i].atoms[0][iy] - z1 = self.snaps[i].atoms[0][iz] - x2 = self.snaps[i].atoms[natoms-1][ix] - y2 = self.snaps[i].atoms[natoms-1][iy] - z2 = self.snaps[i].atoms[natoms-1][iz] - if x1 >= -0.1 and x1 <= 1.1 and y1 >= -0.1 and y1 <= 1.1 and \ - z1 >= -0.1 and z1 <= 1.1 and x2 >= -0.1 and x2 <= 1.1 and \ - y2 >= -0.1 and y2 <= 1.1 and z2 >= -0.1 and z2 <= 1.1: - return 1 - else: return 0 - - # -------------------------------------------------------------------- - # map atom column names - - def map(self,*pairs): - if len(pairs) % 2 != 0: - raise Exception("dump map() requires pairs of mappings") - for i in range(0,len(pairs),2): - j = i + 1 - self.names[pairs[j]] = pairs[i]-1 - - # delete unselected snapshots - - # -------------------------------------------------------------------- - - def delete(self): - ndel = i = 0 - while i < self.nsnaps: - if not self.snaps[i].tselect: - del self.snaps[i] - self.nsnaps -= 1 - ndel += 1 - else: i += 1 - print("%d snapshots deleted" % ndel) - print("%d snapshots remaining" % self.nsnaps) - - # -------------------------------------------------------------------- - # scale coords to 0-1 for all snapshots or just one - - def scale(self,*list): - if len(list) == 0: - print("Scaling dump ...") - x = self.names["x"] - y = self.names["y"] - z = self.names["z"] - for snap in self.snaps: self.scale_one(snap,x,y,z) - else: - i = self.findtime(list[0]) - x = self.names["x"] - y = self.names["y"] - z = self.names["z"] - self.scale_one(self.snaps[i],x,y,z) - - # -------------------------------------------------------------------- - - def scale_one(self,snap,x,y,z): - xprdinv = 1.0 / (snap.xhi - snap.xlo) - yprdinv = 1.0 / (snap.yhi - snap.ylo) - zprdinv = 1.0 / (snap.zhi - snap.zlo) - atoms = snap.atoms - atoms[:,x] = (atoms[:,x] - snap.xlo) * xprdinv - atoms[:,y] = (atoms[:,y] - snap.ylo) * yprdinv - atoms[:,z] = (atoms[:,z] - snap.zlo) * zprdinv - - # -------------------------------------------------------------------- - # unscale coords from 0-1 to box size for all snapshots or just one - - def unscale(self,*list): - if len(list) == 0: - print("Unscaling dump ...") - x = self.names["x"] - y = self.names["y"] - z = self.names["z"] - for snap in self.snaps: self.unscale_one(snap,x,y,z) - else: - i = self.findtime(list[0]) - x = self.names["x"] - y = self.names["y"] - z = self.names["z"] - self.unscale_one(self.snaps[i],x,y,z) - - # -------------------------------------------------------------------- - - def unscale_one(self,snap,x,y,z): - xprd = snap.xhi - snap.xlo - yprd = snap.yhi - snap.ylo - zprd = snap.zhi - snap.zlo - atoms = snap.atoms - atoms[:,x] = snap.xlo + atoms[:,x]*xprd - atoms[:,y] = snap.ylo + atoms[:,y]*yprd - atoms[:,z] = snap.zlo + atoms[:,z]*zprd - - # -------------------------------------------------------------------- - # wrap coords from outside box to inside - - def wrap(self): - print("Wrapping dump ...") - - x = self.names["x"] - y = self.names["y"] - z = self.names["z"] - ix = self.names["ix"] - iy = self.names["iy"] - iz = self.names["iz"] - - for snap in self.snaps: - xprd = snap.xhi - snap.xlo - yprd = snap.yhi - snap.ylo - zprd = snap.zhi - snap.zlo - atoms = snap.atoms - atoms[:,x] -= atoms[:,ix]*xprd - atoms[:,y] -= atoms[:,iy]*yprd - atoms[:,z] -= atoms[:,iz]*zprd - - # -------------------------------------------------------------------- - # unwrap coords from inside box to outside - - def unwrap(self): - print("Unwrapping dump ...") - - x = self.names["x"] - y = self.names["y"] - z = self.names["z"] - ix = self.names["ix"] - iy = self.names["iy"] - iz = self.names["iz"] - - for snap in self.snaps: - xprd = snap.xhi - snap.xlo - yprd = snap.yhi - snap.ylo - zprd = snap.zhi - snap.zlo - atoms = snap.atoms - atoms[:,x] += atoms[:,ix]*xprd - atoms[:,y] += atoms[:,iy]*yprd - atoms[:,z] += atoms[:,iz]*zprd - - # -------------------------------------------------------------------- - # wrap coords to same image as atom ID stored in "other" column - - def owrap(self,other): - print("Wrapping to other ...") - - id = self.names["id"] - x = self.names["x"] - y = self.names["y"] - z = self.names["z"] - ix = self.names["ix"] - iy = self.names["iy"] - iz = self.names["iz"] - iother = self.names[other] - - for snap in self.snaps: - xprd = snap.xhi - snap.xlo - yprd = snap.yhi - snap.ylo - zprd = snap.zhi - snap.zlo - atoms = snap.atoms - ids = {} - for i in range(snap.natoms): - ids[atoms[i][id]] = i - for i in range(snap.natoms): - j = ids[atoms[i][iother]] - atoms[i][x] += (atoms[i][ix]-atoms[j][ix])*xprd - atoms[i][y] += (atoms[i][iy]-atoms[j][iy])*yprd - atoms[i][z] += (atoms[i][iz]-atoms[j][iz])*zprd - - # -------------------------------------------------------------------- - # convert column names assignment to a string, in column order - - def names2str(self): - ncol = len(self.snaps[0].atoms[0]) - pairs = self.names.items() - values = self.names.values() - str = "" - for i in range(ncol): - if i in values: str += pairs[values.index(i)][0] + ' ' - return str - - # -------------------------------------------------------------------- - # sort atoms by atom ID in all selected timesteps by default - # if arg = string, sort all steps by that column - # if arg = numeric, sort atoms in single step - - def sort(self,*list): - if len(list) == 0: - print("Sorting selected snapshots ...") - id = self.names["id"] - for snap in self.snaps: - if snap.tselect: self.sort_one(snap,id) - elif type(list[0]) is types.StringType: - print("Sorting selected snapshots by %s ..." % list[0]) - id = self.names[list[0]] - for snap in self.snaps: - if snap.tselect: self.sort_one(snap,id) - else: - i = self.findtime(list[0]) - id = self.names["id"] - self.sort_one(self.snaps[i],id) - - # -------------------------------------------------------------------- - # sort a single snapshot by ID column - - def sort_one(self,snap,id): - atoms = snap.atoms - ids = atoms[:,id] - ordering = np.argsort(ids) - for i in range(len(atoms[0])): - atoms[:,i] = np.take(atoms[:,i],ordering) - - # -------------------------------------------------------------------- - # write a single dump file from current selection - - def write(self,file,header=1,append=0): - if len(self.snaps): namestr = self.names2str() - if not append: f = open(file,"w") - else: f = open(file,"a") - for snap in self.snaps: - if not snap.tselect: continue - print(snap.time,end='') - sys.stdout.flush() - - if header: - print("ITEM: TIMESTEP",file=f) - print(snap.time,file=f) - print("ITEM: NUMBER OF ATOMS",file=f) - print(snap.nselect,file=f) - print("ITEM: BOX BOUNDS",file=f) - print(snap.xlo,snap.xhi,file=f) - print(snap.ylo,snap.yhi,file=f) - print(snap.zlo,snap.zhi,file=f) - print("ITEM: ATOMS",namestr,file=f) - - atoms = snap.atoms - nvalues = len(atoms[0]) - for i in range(snap.natoms): - if not snap.aselect[i]: continue - line = "" - for j in range(nvalues): - if (j < 2): - line += str(int(atoms[i][j])) + " " - else: - line += str(atoms[i][j]) + " " - print(line,file=f) - f.close() - print("\n%d snapshots" % self.nselect) - - # -------------------------------------------------------------------- - # write one dump file per snapshot from current selection - - def scatter(self,root): - if len(self.snaps): namestr = self.names2str() - for snap in self.snaps: - if not snap.tselect: continue - print(snap.time,end='') - sys.stdout.flush() - - file = root + "." + str(snap.time) - f = open(file,"w") - print("ITEM: TIMESTEP",file=f) - print(snap.time,file=f) - print("ITEM: NUMBER OF ATOMS",file=f) - print(snap.nselect,file=f) - print("ITEM: BOX BOUNDS",file=f) - print(snap.xlo,snap.xhi,file=f) - print(snap.ylo,snap.yhi,file=f) - print(snap.zlo,snap.zhi,file=f) - print("ITEM: ATOMS",namestr,file=f) - - atoms = snap.atoms - nvalues = len(atoms[0]) - for i in range(snap.natoms): - if not snap.aselect[i]: continue - line = "" - for j in range(nvalues): - if (j < 2): - line += str(int(atoms[i][j])) + " " - else: - line += str(atoms[i][j]) + " " - print(line,file=f) - f.close() - print("\n%d snapshots" % self.nselect) - - # -------------------------------------------------------------------- - # find min/max across all selected snapshots/atoms for a particular column - - def minmax(self,colname): - icol = self.names[colname] - min = 1.0e20 - max = -min - for snap in self.snaps: - if not snap.tselect: continue - atoms = snap.atoms - for i in range(snap.natoms): - if not snap.aselect[i]: continue - if atoms[i][icol] < min: min = atoms[i][icol] - if atoms[i][icol] > max: max = atoms[i][icol] - return (min,max) - - # -------------------------------------------------------------------- - # set a column value via an equation for all selected snapshots - - def set(self,eq): - print("Setting ...") - pattern = "\$\w*" - list = re.findall(pattern,eq) - - lhs = list[0][1:] - if not self.names.has_key(lhs): - self.newcolumn(lhs) - - for item in list: - name = item[1:] - column = self.names[name] - insert = "snap.atoms[i][%d]" % (column) - eq = eq.replace(item,insert) - ceq = compile(eq,'','single') - - for snap in self.snaps: - if not snap.tselect: continue - for i in range(snap.natoms): - if snap.aselect[i]: exec(ceq) - - # -------------------------------------------------------------------- - # set a column value via an input vec for all selected snapshots/atoms - - def setv(self,colname,vec): - print("Setting ...") - if not self.names.has_key(colname): - self.newcolumn(colname) - icol = self.names[colname] - - for snap in self.snaps: - if not snap.tselect: continue - if snap.nselect != len(vec): - raise Exception("vec length does not match # of selected atoms") - atoms = snap.atoms - m = 0 - for i in range(snap.natoms): - if snap.aselect[i]: - atoms[i][icol] = vec[m] - m += 1 - - # -------------------------------------------------------------------- - # clone value in col across selected timesteps for atoms with same ID - - def clone(self,nstep,col): - istep = self.findtime(nstep) - icol = self.names[col] - id = self.names["id"] - ids = {} - for i in range(self.snaps[istep].natoms): - ids[self.snaps[istep].atoms[i][id]] = i - for snap in self.snaps: - if not snap.tselect: continue - atoms = snap.atoms - for i in range(snap.natoms): - if not snap.aselect[i]: continue - j = ids[atoms[i][id]] - atoms[i][icol] = self.snaps[istep].atoms[j][icol] - - # -------------------------------------------------------------------- - # values in old column are spread as ints from 1-N and assigned to new column - - def spread(self,old,n,new): - iold = self.names[old] - if not self.names.has_key(new): self.newcolumn(new) - inew = self.names[new] - - min,max = self.minmax(old) - print("min/max = ",min,max) - - gap = max - min - invdelta = n/gap - for snap in self.snaps: - if not snap.tselect: continue - atoms = snap.atoms - for i in range(snap.natoms): - if not snap.aselect[i]: continue - ivalue = int((atoms[i][iold] - min) * invdelta) + 1 - if ivalue > n: ivalue = n - if ivalue < 1: ivalue = 1 - atoms[i][inew] = ivalue - - # -------------------------------------------------------------------- - # return vector of selected snapshot time stamps - - def time(self): - vec = self.nselect * [0] - i = 0 - for snap in self.snaps: - if not snap.tselect: continue - vec[i] = snap.time - i += 1 - return vec - - # -------------------------------------------------------------------- - # extract vector(s) of values for atom ID n at each selected timestep - - def atom(self,n,*list): - if len(list) == 0: - raise Exception("no columns specified") - columns = [] - values = [] - for name in list: - columns.append(self.names[name]) - values.append(self.nselect * [0]) - ncol = len(columns) - - id = self.names["id"] - m = 0 - for snap in self.snaps: - if not snap.tselect: continue - atoms = snap.atoms - for i in range(snap.natoms): - if atoms[i][id] == n: break - if atoms[i][id] != n: - raise Exception("could not find atom ID in snapshot") - for j in range(ncol): - values[j][m] = atoms[i][columns[j]] - m += 1 - - if len(list) == 1: return values[0] - else: return values - - # -------------------------------------------------------------------- - # extract vector(s) of values for selected atoms at chosen timestep - - def vecs(self,n,*list): - snap = self.snaps[self.findtime(n)] - - if len(list) == 0: - raise Exception("no columns specified") - columns = [] - values = [] - for name in list: - columns.append(self.names[name]) - values.append(snap.nselect * [0]) - ncol = len(columns) - - m = 0 - for i in range(snap.natoms): - if not snap.aselect[i]: continue - for j in range(ncol): - values[j][m] = snap.atoms[i][columns[j]] - m += 1 - - if len(list) == 1: return values[0] - else: return values - - # -------------------------------------------------------------------- - # add a new column to every snapshot and set value to 0 - # set the name of the column to str - - def newcolumn(self,str): - ncol = len(self.snaps[0].atoms[0]) - self.map(ncol+1,str) - for snap in self.snaps: - atoms = snap.atoms - if oldnumeric: newatoms = np.zeros((snap.natoms,ncol+1),np.Float) - else: newatoms = np.zeros((snap.natoms,ncol+1),np.float) - newatoms[:,0:ncol] = snap.atoms - snap.atoms = newatoms - - # -------------------------------------------------------------------- - # sort snapshots on time stamp - - def compare_time(self,a,b): - if a.time < b.time: - return -1 - elif a.time > b.time: - return 1 - else: - return 0 - - # -------------------------------------------------------------------- - # delete successive snapshots with duplicate time stamp - - def cull(self): - i = 1 - while i < len(self.snaps): - if self.snaps[i].time == self.snaps[i-1].time: - del self.snaps[i] - else: - i += 1 - - # -------------------------------------------------------------------- - # iterate over selected snapshots - - def iterator(self,flag): - start = 0 - if flag: start = self.iterate + 1 - for i in range(start,self.nsnaps): - if self.snaps[i].tselect: - self.iterate = i - return i,self.snaps[i].time,1 - return 0,0,-1 - - # -------------------------------------------------------------------- - # return list of atoms to viz for snapshot isnap - # augment with bonds, tris, lines if extra() was invoked - - def viz(self,isnap): - snap = self.snaps[isnap] - - time = snap.time - box = [snap.xlo,snap.ylo,snap.zlo,snap.xhi,snap.yhi,snap.zhi] - id = self.names["id"] - type = self.names[self.atype] - x = self.names["x"] - y = self.names["y"] - z = self.names["z"] - - # create atom list needed by viz from id,type,x,y,z - # need Numeric/Numpy mode here - - atoms = [] - for i in range(snap.natoms): - if not snap.aselect[i]: continue - atom = snap.atoms[i] - atoms.append([atom[id],atom[type],atom[x],atom[y],atom[z]]) - - # create list of current bond coords from static bondlist - # alist = dictionary of atom IDs for atoms list - # lookup bond atom IDs in alist and grab their coords - # try is used since some atoms may be unselected - # any bond with unselected atom is not returned to viz caller - # need Numeric/Numpy mode here - - bonds = [] - if self.bondflag: - alist = {} - for i in range(len(atoms)): alist[int(atoms[i][0])] = i - for bond in self.bondlist: - try: - i = alist[bond[2]] - j = alist[bond[3]] - atom1 = atoms[i] - atom2 = atoms[j] - bonds.append([bond[0],bond[1],atom1[2],atom1[3],atom1[4], - atom2[2],atom2[3],atom2[4],atom1[1],atom2[1]]) - except: continue - - tris = [] - if self.triflag: - if self.triflag == 1: tris = self.trilist - elif self.triflag == 2: - timetmp,boxtmp,atomstmp,bondstmp, \ - tris,linestmp = self.triobj.viz(time,1) - - lines = [] - if self.lineflag: lines = self.linelist - - return time,box,atoms,bonds,tris,lines - - # -------------------------------------------------------------------- - - def findtime(self,n): - for i, snap in enumerate(self.snaps): - if snap.time == n: return i - raise Exception("no step %d exists" % n) - - # -------------------------------------------------------------------- - # return maximum box size across all selected snapshots - - def maxbox(self): - xlo = ylo = zlo = None - xhi = yhi = zhi = None - for snap in self.snaps: - if not snap.tselect: continue - if xlo is None or snap.xlo < xlo: xlo = snap.xlo - if xhi is None or snap.xhi > xhi: xhi = snap.xhi - if ylo is None or snap.ylo < ylo: ylo = snap.ylo - if yhi is None or snap.yhi > yhi: yhi = snap.yhi - if zlo is None or snap.zlo < zlo: zlo = snap.zlo - if zhi is None or snap.zhi > zhi: zhi = snap.zhi - return [xlo,ylo,zlo,xhi,yhi,zhi] - - # -------------------------------------------------------------------- - # return maximum atom type across all selected snapshots and atoms - - def maxtype(self): - icol = self.names["type"] - max = 0 - for snap in self.snaps: - if not snap.tselect: continue - atoms = snap.atoms - for i in range(snap.natoms): - if not snap.aselect[i]: continue - if atoms[i][icol] > max: max = atoms[i][icol] - return int(max) - - # -------------------------------------------------------------------- - # grab bonds/tris/lines from another object - - def extra(self,arg): - - # read bonds from bond dump file - - if type(arg) is types.StringType: - try: - f = open(arg,'r') - - item = f.readline() - time = int(f.readline()) - item = f.readline() - nbonds = int(f.readline()) - item = f.readline() - if not re.search("BONDS",item): - raise Exception("could not read bonds from dump file") - - words = f.readline().split() - ncol = len(words) - for i in range(1,nbonds): - words += f.readline().split() - f.close() - - # convert values to int and absolute value since can be negative types - - if oldnumeric: bondlist = np.zeros((nbonds,4),np.Int) - else: bondlist = np.zeros((nbonds,4),np.int) - ints = [abs(int(value)) for value in words] - start = 0 - stop = 4 - for i in range(nbonds): - bondlist[i] = ints[start:stop] - start += ncol - stop += ncol - if bondlist: - self.bondflag = 1 - self.bondlist = bondlist - except: - raise Exception("could not read from bond dump file") - - # request bonds from data object - - elif type(arg) is types.InstanceType and ".data" in str(arg.__class__): - try: - bondlist = [] - bondlines = arg.sections["Bonds"] - for line in bondlines: - words = line.split() - bondlist.append([int(words[0]),int(words[1]), - int(words[2]),int(words[3])]) - if bondlist: - self.bondflag = 1 - self.bondlist = bondlist - except: - raise Exception("could not extract bonds from data object") - - # request tris/lines from cdata object - - elif type(arg) is types.InstanceType and ".cdata" in str(arg.__class__): - try: - tmp,tmp,tmp,tmp,tris,lines = arg.viz(0) - if tris: - self.triflag = 1 - self.trilist = tris - if lines: - self.lineflag = 1 - self.linelist = lines - except: - raise Exception("could not extract tris/lines from cdata object") - - # request tris from mdump object - - elif type(arg) is types.InstanceType and ".mdump" in str(arg.__class__): - try: - self.triflag = 2 - self.triobj = arg - except: - raise Exception("could not extract tris from mdump object") - - else: - raise Exception("unrecognized argument to dump.extra()") - - # -------------------------------------------------------------------- - - def compare_atom(self,a,b): - if a[0] < b[0]: - return -1 - elif a[0] > b[0]: - return 1 - else: - return 0 - -# -------------------------------------------------------------------- -# one snapshot - -class Snap: - pass - -# -------------------------------------------------------------------- -# time selection class - -class tselect: - - def __init__(self,data): - self.data = data - - # -------------------------------------------------------------------- - - def all(self): - data = self.data - for snap in data.snaps: - snap.tselect = 1 - data.nselect = len(data.snaps) - data.aselect.all() - print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps)) - - # -------------------------------------------------------------------- - - def one(self,n): - data = self.data - for snap in data.snaps: - snap.tselect = 0 - i = data.findtime(n) - data.snaps[i].tselect = 1 - data.nselect = 1 - data.aselect.all() - print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps)) - - # -------------------------------------------------------------------- - - def none(self): - data = self.data - for snap in data.snaps: - snap.tselect = 0 - data.nselect = 0 - print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps)) - - # -------------------------------------------------------------------- - - def skip(self,n): - data = self.data - count = n-1 - for snap in data.snaps: - if not snap.tselect: continue - count += 1 - if count == n: - count = 0 - continue - snap.tselect = 0 - data.nselect -= 1 - data.aselect.all() - print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps)) - - # -------------------------------------------------------------------- - - def test(self,teststr): - data = self.data - snaps = data.snaps - cmd = "flag = " + teststr.replace("$t","snaps[i].time") - ccmd = compile(cmd,'','single') - for i in range(data.nsnaps): - if not snaps[i].tselect: continue - exec(ccmd) - if not flag: - snaps[i].tselect = 0 - data.nselect -= 1 - data.aselect.all() - print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps)) - -# -------------------------------------------------------------------- -# atom selection class - -class aselect: - - def __init__(self,data): - self.data = data - - # -------------------------------------------------------------------- - - def all(self,*args): - data = self.data - if len(args) == 0: # all selected timesteps - for snap in data.snaps: - if not snap.tselect: continue - for i in range(snap.natoms): snap.aselect[i] = 1 - snap.nselect = snap.natoms - else: # one timestep - n = data.findtime(args[0]) - snap = data.snaps[n] - for i in range(snap.natoms): snap.aselect[i] = 1 - snap.nselect = snap.natoms - - # -------------------------------------------------------------------- - - def test(self,teststr,*args): - data = self.data - - # replace all $var with snap.atoms references and compile test string - - pattern = "\$\w*" - list = re.findall(pattern,teststr) - for item in list: - name = item[1:] - column = data.names[name] - insert = "snap.atoms[i][%d]" % column - teststr = teststr.replace(item,insert) - cmd = "flag = " + teststr - ccmd = compile(cmd,'','single') - - if len(args) == 0: # all selected timesteps - for snap in data.snaps: - if not snap.tselect: continue - for i in range(snap.natoms): - if not snap.aselect[i]: continue - exec(ccmd) - if not flag: - snap.aselect[i] = 0 - snap.nselect -= 1 - for i in range(data.nsnaps): - if data.snaps[i].tselect: - print("%d atoms of %d selected in first step %d" % \ - (data.snaps[i].nselect,data.snaps[i].natoms,data.snaps[i].time)) - break - for i in range(data.nsnaps-1,-1,-1): - if data.snaps[i].tselect: - print("%d atoms of %d selected in last step %d" % \ - (data.snaps[i].nselect,data.snaps[i].natoms,data.snaps[i].time)) - break - - else: # one timestep - n = data.findtime(args[0]) - snap = data.snaps[n] - for i in range(snap.natoms): - if not snap.aselect[i]: continue - exec(ccmd) - if not flag: - snap.aselect[i] = 0 - snap.nselect -= 1 diff --git a/python/examples/pizza/dump.py b/python/examples/pizza/dump.py new file mode 120000 index 0000000000..dc00fbba82 --- /dev/null +++ b/python/examples/pizza/dump.py @@ -0,0 +1 @@ +../../../tools/python/pizza/dump.py \ No newline at end of file diff --git a/python/examples/pizza/gnu.py b/python/examples/pizza/gnu.py deleted file mode 100644 index 712b47d6ac..0000000000 --- a/python/examples/pizza/gnu.py +++ /dev/null @@ -1,390 +0,0 @@ -# Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories -# -# Copyright (2005) 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. - -# for python3 compatibility -from __future__ import print_function - -# gnu tool - -oneline = "Create plots via GnuPlot plotting program" - -docstr = """ -g = gnu() start up GnuPlot -g.stop() shut down GnuPlot process - -g.plot(a) plot vector A against linear index -g.plot(a,b) plot B against A -g.plot(a,b,c,d,...) plot B against A, D against C, etc -g.mplot(M,N,S,"file",a,b,...) multiple plots saved to file0000.eps, etc - - each plot argument can be a tuple, list, or Numeric/NumPy vector - mplot loops over range(M,N,S) and create one plot per iteration - last args are same as list of vectors for plot(), e.g. 1, 2, 4 vectors - each plot is made from a portion of the vectors, depending on loop index i - Ith plot is of b[0:i] vs a[0:i], etc - series of plots saved as file0000.eps, file0001.eps, etc - if use xrange(),yrange() then plot axes will be same for all plots - -g("plot 'file.dat' using 2:3 with lines") execute string in GnuPlot - -g.enter() enter GnuPlot shell -gnuplot> plot sin(x) with lines type commands directly to GnuPlot -gnuplot> exit, quit exit GnuPlot shell - -g.export("data",range(100),a,...) create file with columns of numbers - - all vectors must be of equal length - could plot from file with GnuPlot command: plot 'data' using 1:2 with lines - -g.select(N) figure N becomes the current plot - - subsequent commands apply to this plot - -g.hide(N) delete window for figure N -g.save("file") save current plot as file.eps - -Set attributes for current plot: - -g.erase() reset all attributes to default values -g.aspect(1.3) aspect ratio -g.xtitle("Time") x axis text -g.ytitle("Energy") y axis text -g.title("My Plot") title text -g.title("title","x","y") title, x axis, y axis text -g.xrange(xmin,xmax) x axis range -g.xrange() default x axis range -g.yrange(ymin,ymax) y axis range -g.yrange() default y axis range -g.xlog() toggle x axis between linear and log -g.ylog() toggle y axis between linear and log -g.label(x,y,"text") place label at x,y coords -g.curve(N,'r') set color of curve N - - colors: 'k' = black, 'r' = red, 'g' = green, 'b' = blue - 'm' = magenta, 'c' = cyan, 'y' = yellow -""" - -# History -# 8/05, Matt Jones (BYU): original version -# 9/05, Steve Plimpton: added mplot() method - -# ToDo list -# allow choice of JPG or PNG or GIF when saving ? -# can this be done from GnuPlot or have to do via ImageMagick convert ? -# way to trim EPS plot that is created ? -# hide does not work on Mac aqua -# select does not pop window to front on Mac aqua - -# Variables -# current = index of current figure (1-N) -# figures = list of figure objects with each plot's attributes -# so they aren't lost between replots - -# Imports and external programs - -import os -import sys - -try: from DEFAULTS import PIZZA_GNUPLOT -except ImportError: PIZZA_GNUPLOT = "gnuplot -p" -try: from DEFAULTS import PIZZA_GNUTERM -except ImportError: PIZZA_GNUTERM = "x11" - -# Class definition - -class gnu: - - # -------------------------------------------------------------------- - - def __init__(self): - self.GNUPLOT = os.popen(PIZZA_GNUPLOT,'w') - self.file = "tmp.gnu" - self.figures = [] - self.select(1) - - # -------------------------------------------------------------------- - - def stop(self): - self.__call__("quit") - del self.GNUPLOT - - # -------------------------------------------------------------------- - - def __call__(self,command): - self.GNUPLOT.write(command + '\n') - self.GNUPLOT.flush() - - # -------------------------------------------------------------------- - - def enter(self): - while 1: - if sys.version_info[0] == 3: - command = input("gnuplot> ") - else: - command = raw_input("gnuplot> ") - if command == "quit" or command == "exit": return - self.__call__(command) - - # -------------------------------------------------------------------- - # write plot vectors to files and plot them - - def plot(self,*vectors): - if len(vectors) == 1: - file = self.file + ".%d.1" % self.current - linear = range(len(vectors[0])) - self.export(file,linear,vectors[0]) - self.figures[self.current-1].ncurves = 1 - else: - if len(vectors) % 2: raise Exception("vectors must come in pairs") - for i in range(0,len(vectors),2): - file = self.file + ".%d.%d" % (self.current,i/2+1) - self.export(file,vectors[i],vectors[i+1]) - self.figures[self.current-1].ncurves = len(vectors)/2 - self.draw() - - # -------------------------------------------------------------------- - # create multiple plots from growing vectors, save to numbered files - # don't plot empty vector, create a [0] instead - - def mplot(self,start,stop,skip,file,*vectors): - n = 0 - for i in range(start,stop,skip): - partial_vecs = [] - for vec in vectors: - if i: partial_vecs.append(vec[:i]) - else: partial_vecs.append([0]) - self.plot(*partial_vecs) - - if n < 10: newfile = file + "000" + str(n) - elif n < 100: newfile = file + "00" + str(n) - elif n < 1000: newfile = file + "0" + str(n) - else: newfile = file + str(n) - - self.save(newfile) - n += 1 - - # -------------------------------------------------------------------- - # write list of equal-length vectors to filename - - def export(self,filename,*vectors): - n = len(vectors[0]) - for vector in vectors: - if len(vector) != n: raise Exception("vectors must be same length") - f = open(filename,'w') - nvec = len(vectors) - for i in range(n): - for j in range(nvec): - print(str(vectors[j][i])+" ",file=f,end='') - print ("",file=f) - f.close() - - # -------------------------------------------------------------------- - # select plot N as current plot - - def select(self,n): - self.current = n - if len(self.figures) < n: - for i in range(n - len(self.figures)): - self.figures.append(figure()) - cmd = "set term " + PIZZA_GNUTERM + ' ' + str(n) - self.__call__(cmd) - if self.figures[n-1].ncurves: self.draw() - - # -------------------------------------------------------------------- - # delete window for plot N - - def hide(self,n): - cmd = "set term %s close %d" % (PIZZA_GNUTERM,n) - self.__call__(cmd) - - # -------------------------------------------------------------------- - # save plot to file.eps - # final re-select will reset terminal - # do not continue until plot file is written out - # else script could go forward and change data file - # use tmp.done as semaphore to indicate plot is finished - - def save(self,file): - self.__call__("set terminal postscript enhanced solid lw 2 color portrait") - cmd = "set output '%s.eps'" % file - self.__call__(cmd) - if os.path.exists("tmp.done"): os.remove("tmp.done") - self.draw() - self.__call__("!touch tmp.done") - while not os.path.exists("tmp.done"): continue - self.__call__("set output") - self.select(self.current) - - # -------------------------------------------------------------------- - # restore default attributes by creating a new fig object - - def erase(self): - fig = figure() - fig.ncurves = self.figures[self.current-1].ncurves - self.figures[self.current-1] = fig - self.draw() - - # -------------------------------------------------------------------- - - def aspect(self,value): - self.figures[self.current-1].aspect = value - self.draw() - - # -------------------------------------------------------------------- - - def xrange(self,*values): - if len(values) == 0: - self.figures[self.current-1].xlimit = 0 - else: - self.figures[self.current-1].xlimit = (values[0],values[1]) - self.draw() - - # -------------------------------------------------------------------- - - def yrange(self,*values): - if len(values) == 0: - self.figures[self.current-1].ylimit = 0 - else: - self.figures[self.current-1].ylimit = (values[0],values[1]) - self.draw() - - # -------------------------------------------------------------------- - - def label(self,x,y,text): - self.figures[self.current-1].labels.append((x,y,text)) - self.figures[self.current-1].nlabels += 1 - self.draw() - - # -------------------------------------------------------------------- - - def nolabels(self): - self.figures[self.current-1].nlabel = 0 - self.figures[self.current-1].labels = [] - self.draw() - - # -------------------------------------------------------------------- - - def title(self,*strings): - if len(strings) == 1: - self.figures[self.current-1].title = strings[0] - else: - self.figures[self.current-1].title = strings[0] - self.figures[self.current-1].xtitle = strings[1] - self.figures[self.current-1].ytitle = strings[2] - self.draw() - - # -------------------------------------------------------------------- - - def xtitle(self,label): - self.figures[self.current-1].xtitle = label - self.draw() - - # -------------------------------------------------------------------- - - def ytitle(self,label): - self.figures[self.current-1].ytitle = label - self.draw() - - # -------------------------------------------------------------------- - - def xlog(self): - if self.figures[self.current-1].xlog: - self.figures[self.current-1].xlog = 0 - else: - self.figures[self.current-1].xlog = 1 - self.draw() - - # -------------------------------------------------------------------- - - def ylog(self): - if self.figures[self.current-1].ylog: - self.figures[self.current-1].ylog = 0 - else: - self.figures[self.current-1].ylog = 1 - self.draw() - - # -------------------------------------------------------------------- - - def curve(self,num,color): - fig = self.figures[self.current-1] - while len(fig.colors) < num: fig.colors.append(0) - fig.colors[num-1] = colormap[color] - self.draw() - - # -------------------------------------------------------------------- - # draw a plot with all its settings - # just return if no files of vectors defined yet - - def draw(self): - fig = self.figures[self.current-1] - if not fig.ncurves: return - - cmd = 'set size ratio ' + str(1.0/float(fig.aspect)) - self.__call__(cmd) - - cmd = 'set title ' + '"' + fig.title + '"' - self.__call__(cmd) - cmd = 'set xlabel ' + '"' + fig.xtitle + '"' - self.__call__(cmd) - cmd = 'set ylabel ' + '"' + fig.ytitle + '"' - self.__call__(cmd) - - if fig.xlog: self.__call__("set logscale x") - else: self.__call__("unset logscale x") - if fig.ylog: self.__call__("set logscale y") - else: self.__call__("unset logscale y") - if fig.xlimit: - cmd = 'set xr [' + str(fig.xlimit[0]) + ':' + str(fig.xlimit[1]) + ']' - self.__call__(cmd) - else: self.__call__("set xr [*:*]") - if fig.ylimit: - cmd = 'set yr [' + str(fig.ylimit[0]) + ':' + str(fig.ylimit[1]) + ']' - self.__call__(cmd) - else: self.__call__("set yr [*:*]") - - self.__call__("set nolabel") - for i in range(fig.nlabels): - x = fig.labels[i][0] - y = fig.labels[i][1] - text = fig.labels[i][2] - cmd = 'set label ' + '\"' + text + '\" at ' + str(x) + ',' + str(y) - self.__call__(cmd) - - self.__call__("set key off") - cmd = 'plot ' - for i in range(int(fig.ncurves)): - file = self.file + ".%d.%d" % (self.current,i+1) - if len(fig.colors) > i and fig.colors[i]: - cmd += "'" + file + "' using 1:2 with line %d, " % fig.colors[i] - else: - cmd += "'" + file + "' using 1:2 with lines, " - self.__call__(cmd[:-2]) - -# -------------------------------------------------------------------- -# class to store settings for a single plot - -class figure: - - def __init__(self): - self.ncurves = 0 - self.colors = [] - self.title = "" - self.xtitle = "" - self.ytitle = "" - self.aspect = 1.3 - self.xlimit = 0 - self.ylimit = 0 - self.xlog = 0 - self.ylog = 0 - self.nlabels = 0 - self.labels = [] - -# -------------------------------------------------------------------- -# line color settings - -colormap = {'k':-1, 'r':1, 'g':2, 'b':3, 'm':4, 'c':5, 'y':7} diff --git a/python/examples/pizza/gnu.py b/python/examples/pizza/gnu.py new file mode 120000 index 0000000000..e4d142f6bf --- /dev/null +++ b/python/examples/pizza/gnu.py @@ -0,0 +1 @@ +../../../tools/python/pizza/gnu.py \ No newline at end of file diff --git a/python/examples/pizza/pdbfile.py b/python/examples/pizza/pdbfile.py deleted file mode 100644 index 7ae3546faf..0000000000 --- a/python/examples/pizza/pdbfile.py +++ /dev/null @@ -1,299 +0,0 @@ -# Pizza.py toolkit, https://lammps.github.io/pizza -# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories -# -# Copyright (2005) 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. - -# for python3 compatibility -from __future__ import print_function - -# pdb tool - -oneline = "Read, write PDB files in combo with LAMMPS snapshots" - -docstr = """ -p = pdbfile("3CRO") create pdb object from PDB file or WWW -p = pdbfile("pep1 pep2") read in multiple PDB files -p = pdbfile("pep*") can use wildcards -p = pdbfile(d) read in snapshot data with no PDB file -p = pdbfile("3CRO",d) read in single PDB file with snapshot data - - string arg contains one or more PDB files - don't need .pdb suffix except wildcard must expand to file.pdb - if only one 4-char file specified and it is not found, - it will be downloaded from http://www.rcsb.org as 3CRO.pdb - d arg is object with atom coordinates (dump, data) - -p.one() write all output as one big PDB file to tmp.pdb -p.one("mine") write to mine.pdb -p.many() write one PDB file per snapshot: tmp0000.pdb, ... -p.many("mine") write as mine0000.pdb, mine0001.pdb, ... -p.single(N) write timestamp N as tmp.pdb -p.single(N,"new") write as new.pdb - - how new PDB files are created depends on constructor inputs: - if no d: one new PDB file for each file in string arg (just a copy) - if only d specified: one new PDB file per snapshot in generic format - if one file in str arg and d: one new PDB file per snapshot - using input PDB file as template - multiple input PDB files with a d is not allowed - -index,time,flag = p.iterator(0) -index,time,flag = p.iterator(1) - - iterator = loop over number of PDB files - call first time with arg = 0, thereafter with arg = 1 - N = length = # of snapshots or # of input PDB files - index = index of snapshot or input PDB file (0 to N-1) - time = timestep value (time stamp for snapshot, index for multiple PDB) - flag = -1 when iteration is done, 1 otherwise - typically call p.single(time) in iterated loop to write out one PDB file -""" - -# History -# 8/05, Steve Plimpton (SNL): original version -# 3/17, Richard Berger (Temple U): improve Python 3 compatibility - -# ToDo list -# for generic PDB file (no template) from a LJ unit system, -# the atoms in PDB file are too close together - -# Variables -# files = list of input PDB files -# data = data object (ccell,data,dump) to read snapshots from -# atomlines = dict of ATOM lines in original PDB file -# key = atom id, value = tuple of (beginning,end) of line - -# Imports and external programs - -import sys, glob, urllib -PY3 = sys.version_info[0] == 3 - -if PY3: - string_types = str, -else: - string_types = basestring - -# Class definition - -class pdbfile: - - # -------------------------------------------------------------------- - - def __init__(self,*args): - if len(args) == 1: - if type(args[0]) is string_types: - filestr = args[0] - self.data = None - else: - filestr = None - self.data = args[0] - elif len(args) == 2: - filestr = args[0] - self.data = args[1] - else: raise Exception("invalid args for pdb()") - - # flist = full list of all PDB input file names - # append .pdb if needed - - if filestr: - list = filestr.split() - flist = [] - for file in list: - if '*' in file: flist += glob.glob(file) - else: flist.append(file) - for i in range(len(flist)): - if flist[i][-4:] != ".pdb": flist[i] += ".pdb" - if len(flist) == 0: - raise Exception("no PDB file specified") - self.files = flist - else: self.files = [] - - if len(self.files) > 1 and self.data: - raise Exception("cannot use multiple PDB files with data object") - if len(self.files) == 0 and not self.data: - raise Exception("no input PDB file(s)") - - # grab PDB file from http://rcsb.org if not a local file - - if len(self.files) == 1 and len(self.files[0]) == 8: - try: - open(self.files[0],'r').close() - except: - print("downloading %s from http://rcsb.org" % self.files[0]) - fetchstr = "http://www.rcsb.org/pdb/cgi/export.cgi/%s?format=PDB&pdbId=2cpk&compression=None" % self.files[0] - urllib.urlretrieve(fetchstr,self.files[0]) - - if self.data and len(self.files): self.read_template(self.files[0]) - - # -------------------------------------------------------------------- - # write a single large PDB file for concatenating all input data or files - # if data exists: - # only selected atoms returned by extract - # atoms written in order they appear in snapshot - # atom only written if its tag is in PDB template file - # if no data: - # concatenate all input files to one output file - - def one(self,*args): - if len(args) == 0: file = "tmp.pdb" - elif args[0][-4:] == ".pdb": file = args[0] - else: file = args[0] + ".pdb" - - f = open(file,'w') - - # use template PDB file with each snapshot - - if self.data: - n = flag = 0 - while 1: - which,time,flag = self.data.iterator(flag) - if flag == -1: break - self.convert(f,which) - print("END",file=f) - print(time,end='') - sys.stdout.flush() - n += 1 - - else: - for file in self.files: - f.write(open(file,'r').read()) - print("END",file=f) - print(file,end='') - sys.stdout.flush() - - f.close() - print("\nwrote %d datasets to %s in PDB format" % (n,file)) - - # -------------------------------------------------------------------- - # write series of numbered PDB files - # if data exists: - # only selected atoms returned by extract - # atoms written in order they appear in snapshot - # atom only written if its tag is in PDB template file - # if no data: - # just copy all input files to output files - - def many(self,*args): - if len(args) == 0: root = "tmp" - else: root = args[0] - - if self.data: - n = flag = 0 - while 1: - which,time,flag = self.data.iterator(flag) - if flag == -1: break - - if n < 10: - file = root + "000" + str(n) - elif n < 100: - file = root + "00" + str(n) - elif n < 1000: - file = root + "0" + str(n) - else: - file = root + str(n) - file += ".pdb" - - f = open(file,'w') - self.convert(f,which) - f.close() - - print(time,end='') - sys.stdout.flush() - n += 1 - - else: - n = 0 - for infile in self.files: - if n < 10: - file = root + "000" + str(n) - elif n < 100: - file = root + "00" + str(n) - elif n < 1000: - file = root + "0" + str(n) - else: - file = root + str(n) - file += ".pdb" - - f = open(file,'w') - f.write(open(infile,'r').read()) - f.close() - print(file,end='') - sys.stdout.flush() - - n += 1 - - print("\nwrote %d datasets to %s*.pdb in PDB format" % (n,root)) - - # -------------------------------------------------------------------- - # write a single PDB file - # if data exists: - # time is timestamp in snapshot - # only selected atoms returned by extract - # atoms written in order they appear in snapshot - # atom only written if its tag is in PDB template file - # if no data: - # time is index into list of input PDB files - # just copy one input file to output file - - def single(self,time,*args): - if len(args) == 0: file = "tmp.pdb" - elif args[0][-4:] == ".pdb": file = args[0] - else: file = args[0] + ".pdb" - f = open(file,'w') - - if self.data: - which = self.data.findtime(time) - self.convert(f,which) - else: - f.write(open(self.files[time],'r').read()) - - f.close() - - # -------------------------------------------------------------------- - # iterate over list of input files or selected snapshots - # latter is done via data objects iterator - - def iterator(self,flag): - if not self.data: - if not flag: self.iterate = 0 - else: - self.iterate += 1 - if self.iterate > len(self.files): return 0,0,-1 - return self.iterate,self.iterate,1 - - return self.data.iterator(flag) - - # -------------------------------------------------------------------- - # read a PDB file and store ATOM lines - - def read_template(self,file): - lines = open(file,'r').readlines() - self.atomlines = {} - for line in lines: - if line.find("ATOM") == 0: - tag = int(line[4:11]) - begin = line[:30] - end = line[54:] - self.atomlines[tag] = (begin,end) - - # -------------------------------------------------------------------- - # convert one set of atoms to PDB format and write to f - - def convert(self,f,which): - time,box,atoms,bonds,tris,lines = self.data.viz(which) - if len(self.files): - for atom in atoms: - id = atom[0] - if self.atomlines.has_key(id): - (begin,end) = self.atomlines[id] - line = "%s%8.3f%8.3f%8.3f%s" % (begin,atom[2],atom[3],atom[4],end) - print(line,file=f,end='') - else: - for atom in atoms: - begin = "ATOM %6d %2d R00 1 " % (atom[0],atom[1]) - middle = "%8.3f%8.3f%8.3f" % (atom[2],atom[3],atom[4]) - end = " 1.00 0.00 NONE" - print(begin+middle+end,file=f) diff --git a/python/examples/pizza/pdbfile.py b/python/examples/pizza/pdbfile.py new file mode 120000 index 0000000000..7a460bfc62 --- /dev/null +++ b/python/examples/pizza/pdbfile.py @@ -0,0 +1 @@ +../../../tools/python/pizza/pdbfile.py \ No newline at end of file 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/pair_amoeba.cpp b/src/AMOEBA/pair_amoeba.cpp index bf52524567..1f1baa0280 100644 --- a/src/AMOEBA/pair_amoeba.cpp +++ b/src/AMOEBA/pair_amoeba.cpp @@ -134,6 +134,14 @@ 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 84bc480062..ad80a74879 100644 --- a/src/AMOEBA/pair_amoeba.h +++ b/src/AMOEBA/pair_amoeba.h @@ -99,13 +99,13 @@ 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/AWPMD/atom_vec_wavepacket.cpp b/src/AWPMD/atom_vec_wavepacket.cpp index 59a503571e..b4950e2ef0 100644 --- a/src/AWPMD/atom_vec_wavepacket.cpp +++ b/src/AWPMD/atom_vec_wavepacket.cpp @@ -39,18 +39,18 @@ 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", "spin", "eradius", "ervel", "erforce", + fields_grow = {"q", "espin", "eradius", "ervel", "erforce", "cs", "csforce", "vforce", "ervelforce", "etag"}; - fields_copy = {"q", "spin", "eradius", "ervel", "cs", "etag"}; + fields_copy = {"q", "espin", "eradius", "ervel", "cs", "etag"}; fields_comm = {"eradius"}; fields_comm_vel = {"eradius", "ervel", "cs"}; fields_reverse = {"erforce", "ervelforce", "vforce", "csforce"}; - fields_border = {"q", "spin", "eradius", "etag"}; - fields_border_vel = {"q", "spin", "eradius", "etag", "ervel", "cs"}; - fields_exchange = {"q", "spin", "eradius", "ervel", "etag", "cs"}; - fields_restart = {"q", "spin", "eradius", "ervel", "etag", "cs"}; - fields_create = {"q", "spin", "eradius", "ervel", "etag", "cs"}; - fields_data_atom = {"id", "type", "q", "spin", "eradius", "etag", "cs", "x"}; + fields_border = {"q", "espin", "eradius", "etag"}; + fields_border_vel = {"q", "espin", "eradius", "etag", "ervel", "cs"}; + fields_exchange = {"q", "espin", "eradius", "ervel", "etag", "cs"}; + fields_restart = {"q", "espin", "eradius", "ervel", "etag", "cs"}; + fields_create = {"q", "espin", "eradius", "ervel", "etag", "cs"}; + fields_data_atom = {"id", "type", "q", "espin", "eradius", "etag", "cs", "x"}; fields_data_vel = {"id", "v", "ervel"}; setup_fields(); @@ -107,7 +107,8 @@ void AtomVecWavepacket::data_atom_post(int ilocal) int AtomVecWavepacket::property_atom(const std::string &name) { - if (name == "spin") return 0; + if (name == "espin") return 0; + 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/CG-SPICA/pair_lj_spica_coul_long.cpp b/src/CG-SPICA/pair_lj_spica_coul_long.cpp index 9b32f8eafb..968f1aad74 100644 --- a/src/CG-SPICA/pair_lj_spica_coul_long.cpp +++ b/src/CG-SPICA/pair_lj_spica_coul_long.cpp @@ -47,9 +47,9 @@ using namespace LJSPICAParms; /* ---------------------------------------------------------------------- */ PairLJSPICACoulLong::PairLJSPICACoulLong(LAMMPS *lmp) : - Pair(lmp), lj_type(nullptr), cut_lj(nullptr), cut_ljsq(nullptr), - epsilon(nullptr), sigma(nullptr), lj1(nullptr), lj2(nullptr), lj3(nullptr), - lj4(nullptr), offset(nullptr), rminsq(nullptr), emin(nullptr) + Pair(lmp), cut_lj(nullptr), cut_ljsq(nullptr), epsilon(nullptr), sigma(nullptr), lj1(nullptr), + lj2(nullptr), lj3(nullptr), lj4(nullptr), offset(nullptr), lj_type(nullptr), rminsq(nullptr), + emin(nullptr) { ewaldflag = pppmflag = 1; respa_enable = 0; diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp index f86ba3b035..d6348bafa7 100644 --- a/src/CLASS2/pair_lj_class2.cpp +++ b/src/CLASS2/pair_lj_class2.cpp @@ -513,6 +513,7 @@ double PairLJClass2::init_one(int i, int j) pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0)); sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0); cut[i][j] = mix_distance(cut[i][i], cut[j][j]); + did_mix = true; } lj1[i][j] = 18.0 * epsilon[i][j] * pow(sigma[i][j], 9.0); diff --git a/src/CLASS2/pair_lj_class2_coul_cut.cpp b/src/CLASS2/pair_lj_class2_coul_cut.cpp index c78d9a99e3..6b5ffe9e65 100644 --- a/src/CLASS2/pair_lj_class2_coul_cut.cpp +++ b/src/CLASS2/pair_lj_class2_coul_cut.cpp @@ -277,6 +277,7 @@ double PairLJClass2CoulCut::init_one(int i, int j) sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0); cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]); cut_coul[i][j] = mix_distance(cut_coul[i][i], cut_coul[j][j]); + did_mix = true; } double cut = MAX(cut_lj[i][j], cut_coul[i][j]); diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp index 03b1378920..839586abcf 100644 --- a/src/CLASS2/pair_lj_class2_coul_long.cpp +++ b/src/CLASS2/pair_lj_class2_coul_long.cpp @@ -711,6 +711,7 @@ double PairLJClass2CoulLong::init_one(int i, int j) pow(sigma[j][j], 3.0) / (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0)); sigma[i][j] = pow((0.5 * (pow(sigma[i][i], 6.0) + pow(sigma[j][j], 6.0))), 1.0 / 6.0); cut_lj[i][j] = mix_distance(cut_lj[i][i], cut_lj[j][j]); + did_mix = true; } double cut = MAX(cut_lj[i][j], cut_coul); diff --git a/src/DIELECTRIC/atom_vec_dielectric.cpp b/src/DIELECTRIC/atom_vec_dielectric.cpp index f1126d8d7a..8fb4744fa6 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 @@ -87,6 +91,42 @@ 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(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() @@ -147,6 +187,24 @@ void AtomVecDielectric::data_atom_post(int ilocal) mu_one[3] = sqrt(mu_one[0] * mu_one[0] + mu_one[1] * mu_one[1] + mu_one[2] * mu_one[2]); } +/* ---------------------------------------------------------------------- + restore original data for writing the data file +------------------------------------------------------------------------- */ + +void AtomVecDielectric::pack_data_pre(int ilocal) +{ + atom->q[ilocal] = q_unscaled[ilocal]; +} + +/* ---------------------------------------------------------------------- + undo restore and get back to post read data state +------------------------------------------------------------------------- */ + +void AtomVecDielectric::pack_data_post(int ilocal) +{ + atom->q[ilocal] /= epsilon[ilocal]; +} + /* ---------------------------------------------------------------------- initialize other atom quantities after AtomVec::unpack_restart() ------------------------------------------------------------------------- */ diff --git a/src/DIELECTRIC/atom_vec_dielectric.h b/src/DIELECTRIC/atom_vec_dielectric.h index 071f790772..77b6001896 100644 --- a/src/DIELECTRIC/atom_vec_dielectric.h +++ b/src/DIELECTRIC/atom_vec_dielectric.h @@ -31,12 +31,15 @@ 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; void unpack_restart_init(int) override; int property_atom(const std::string &) override; void pack_property_atom(int, double *, int, int) override; + void pack_data_pre(int) override; + void pack_data_post(int) override; protected: int *num_bond, *num_angle, *num_dihedral, *num_improper; diff --git a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp index aaa39f6aea..912f0fd2e5 100644 --- a/src/DIELECTRIC/pair_coul_cut_dielectric.cpp +++ b/src/DIELECTRIC/pair_coul_cut_dielectric.cpp @@ -35,10 +35,10 @@ static constexpr double EPSILON = 1.0e-6; /* ---------------------------------------------------------------------- */ -PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) : PairCoulCut(_lmp) +PairCoulCutDielectric::PairCoulCutDielectric(LAMMPS *_lmp) : PairCoulCut(_lmp), efield(nullptr) { - efield = nullptr; nmax = 0; + no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- */ @@ -54,7 +54,7 @@ void PairCoulCutDielectric::compute(int eflag, int vflag) { int i, j, ii, jj, inum, jnum, itype, jtype; double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul; - double fpair_i, fpair_j; + double fpair_i; double rsq, r2inv, rinv, forcecoul, factor_coul, efield_i; int *ilist, *jlist, *numneigh, **firstneigh; @@ -75,9 +75,7 @@ void PairCoulCutDielectric::compute(int eflag, int vflag) double *curvature = atom->curvature; double *area = atom->area; int *type = atom->type; - int nlocal = atom->nlocal; double *special_coul = force->special_coul; - int newton_pair = force->newton_pair; double qqrd2e = force->qqrd2e; inum = list->inum; @@ -137,16 +135,9 @@ void PairCoulCutDielectric::compute(int eflag, int vflag) efield[i][1] += dely * efield_i; efield[i][2] += delz * efield_i; - if (newton_pair && j >= nlocal) { - fpair_j = factor_coul * eps[j] * forcecoul * r2inv; - f[j][0] -= delx * fpair_j; - f[j][1] -= dely * fpair_j; - f[j][2] -= delz * fpair_j; - } - if (eflag) { - ecoul = factor_coul * qqrd2e * scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * rinv; - ecoul *= 0.5; + ecoul = factor_coul * qqrd2e * scale[itype][jtype] * qtmp * q[j] * 0.5 * (etmp + eps[j]) * + rinv; } if (evflag) ev_tally_full(i, 0.0, ecoul, fpair_i, delx, dely, delz); } diff --git a/src/DIELECTRIC/pair_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_coul_long_dielectric.cpp index 620f0cca34..32b6e34360 100644 --- a/src/DIELECTRIC/pair_coul_long_dielectric.cpp +++ b/src/DIELECTRIC/pair_coul_long_dielectric.cpp @@ -36,10 +36,12 @@ using MathConst::MY_PIS; /* ---------------------------------------------------------------------- */ -PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) : PairCoulLong(_lmp) +PairCoulLongDielectric::PairCoulLongDielectric(LAMMPS *_lmp) : + PairCoulLong(_lmp), efield(nullptr) { - efield = nullptr; nmax = 0; + single_enable = 0; + no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- */ @@ -55,15 +57,11 @@ void PairCoulLongDielectric::compute(int eflag, int vflag) { int i, j, ii, jj, inum, jnum, itable, itype, jtype; double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, ecoul; - double fpair_i, fpair_j; + double fpair_i; double fraction, table; - double r, r2inv, forcecoul, factor_coul; + double r, rsq, r2inv, forcecoul, factor_coul; double grij, expm2, prefactor, t, erfc, prefactorE, efield_i; int *ilist, *jlist, *numneigh, **firstneigh; - double rsq; - - ecoul = 0.0; - ev_init(eflag, vflag); if (atom->nmax > nmax) { memory->destroy(efield); @@ -71,17 +69,18 @@ void PairCoulLongDielectric::compute(int eflag, int vflag) memory->create(efield, nmax, 3, "pair:efield"); } + ecoul = 0.0; + ev_init(eflag, vflag); + double **x = atom->x; double **f = atom->f; double *q = atom->q; + double *eps = atom->epsilon; double **norm = atom->mu; double *curvature = atom->curvature; double *area = atom->area; - double *eps = atom->epsilon; int *type = atom->type; - int nlocal = atom->nlocal; double *special_coul = force->special_coul; - int newton_pair = force->newton_pair; double qqrd2e = force->qqrd2e; inum = list->inum; @@ -103,6 +102,7 @@ void PairCoulLongDielectric::compute(int eflag, int vflag) 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]; @@ -169,23 +169,15 @@ void PairCoulLongDielectric::compute(int eflag, int vflag) efield[i][1] += dely * efield_i; efield[i][2] += delz * efield_i; - if (newton_pair && j >= nlocal) { - fpair_j = eps[j] * forcecoul * r2inv; - f[j][0] -= delx * fpair_j; - f[j][1] -= dely * fpair_j; - f[j][2] -= delz * fpair_j; - } - if (eflag) { 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 = scale[itype][jtype] * qtmp * q[j] * (etmp + eps[j]) * table; + ecoul = scale[itype][jtype] * qtmp * q[j] * 0.5 * (etmp + eps[j]) * table; } - ecoul *= 0.5; if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor; - } + } 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 517fbc481a..ac4e470ff7 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; } /* ---------------------------------------------------------------------- */ @@ -56,8 +57,8 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag) { int i, j, ii, jj, inum, jnum, itype, jtype; double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul; - double fpair_i, fpair_j; - double rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i; + double fpair_i; + double rsq, rinv, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj, efield_i, epot_i; int *ilist, *jlist, *numneigh, **firstneigh; if (atom->nmax > nmax) { @@ -79,10 +80,8 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag) double *curvature = atom->curvature; double *area = atom->area; int *type = atom->type; - int nlocal = atom->nlocal; double *special_coul = force->special_coul; double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; double qqrd2e = force->qqrd2e; inum = list->inum; @@ -95,15 +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]; @@ -114,7 +114,7 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag) 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]; @@ -130,9 +130,10 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag) if (rsq < cutsq[itype][jtype]) { r2inv = 1.0 / rsq; + 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 @@ -156,19 +157,11 @@ void PairLJCutCoulCutDielectric::compute(int eflag, int vflag) epot[i] += epot_i; - if (newton_pair && j >= nlocal) { - fpair_j = (factor_coul * eps[j] * forcecoul + factor_lj * forcelj) * r2inv; - f[j][0] -= delx * fpair_j; - f[j][1] -= dely * fpair_j; - f[j][2] -= 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; diff --git a/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.cpp index 814215872b..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; } /* ---------------------------------------------------------------------- */ @@ -56,7 +57,7 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag) { int i, j, ii, jj, inum, 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; @@ -80,10 +81,8 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag) double *curvature = atom->curvature; double *area = atom->area; int *type = atom->type; - int nlocal = atom->nlocal; double *special_coul = force->special_coul; double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; double qqrd2e = force->qqrd2e; inum = list->inum; @@ -159,19 +158,11 @@ void PairLJCutCoulDebyeDielectric::compute(int eflag, int vflag) efield[i][2] += 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][0] -= delx * fpair_j; - f[j][1] -= dely * fpair_j; - f[j][2] -= 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; diff --git a/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp index dad8d74617..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; } /* ---------------------------------------------------------------------- */ @@ -61,12 +62,11 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag) { int i, ii, j, jj, inum, jnum, itype, jtype, itable; double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul; - double fpair_i, fpair_j; + double fpair_i; double fraction, table; - double r, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj; + double r, rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj; double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i; int *ilist, *jlist, *numneigh, **firstneigh; - double rsq; evdwl = ecoul = 0.0; ev_init(eflag, vflag); @@ -87,10 +87,8 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag) double *curvature = atom->curvature; double *area = atom->area; int *type = atom->type; - int nlocal = atom->nlocal; double *special_coul = force->special_coul; double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; double qqrd2e = force->qqrd2e; inum = list->inum; @@ -123,7 +121,7 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag) 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]; @@ -196,23 +194,14 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag) epot[i] += epot_i; - if (newton_pair && j >= nlocal) { - - fpair_j = (forcecoul * eps[j] + factor_lj * forcelj) * r2inv; - f[j][0] -= delx * fpair_j; - f[j][1] -= dely * fpair_j; - f[j][2] -= delz * fpair_j; - } - 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; } - ecoul *= 0.5; if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor; } else ecoul = 0.0; diff --git a/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp b/src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp index 0c66f52a4f..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; } /* ---------------------------------------------------------------------- */ @@ -63,7 +64,7 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag) { int i, ii, j, jj, inum, jnum, itype, jtype, itable; double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair; - double fpair_i, fpair_j; + double fpair_i; double fraction, table; double r, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj; double egamma, fgamma, prefactor, prefactorE, efield_i; @@ -106,10 +107,8 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag) double *curvature = atom->curvature; double *area = atom->area; int *type = atom->type; - int nlocal = atom->nlocal; double *special_coul = force->special_coul; double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; double qqrd2e = force->qqrd2e; inum = list->inum; @@ -208,12 +207,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag) efield[i][1] += dely * efield_i; efield[i][2] += delz * efield_i; - if (newton_pair && j >= nlocal) { - fpair_j = (forcecoul * eps[j] + factor_lj * forcelj) * r2inv; - f[j][0] -= delx * fpair_j; - f[j][1] -= dely * fpair_j; - f[j][2] -= delz * fpair_j; - } } else { // separate LJ and Coulombic forces @@ -223,11 +216,6 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag) f[i][0] += delx * fpair; f[i][1] += dely * fpair; f[i][2] += delz * fpair; - if (newton_pair) { - f[j][0] -= delx * fpair; - f[j][1] -= dely * fpair; - f[j][2] -= delz * fpair; - } fpair_i = (forcecoul * etmp) * r2inv; ftmp[i][0] += delx * fpair_i; @@ -238,22 +226,15 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag) efield[i][0] += delx * efield_i; efield[i][1] += dely * efield_i; efield[i][2] += delz * efield_i; - - if (newton_pair && j >= nlocal) { - fpair_j = (forcecoul * eps[j]) * r2inv; - ftmp[j][0] -= delx * fpair_j; - ftmp[j][1] -= dely * fpair_j; - ftmp[j][2] -= delz * fpair_j; - } } if (eflag) { if (rsq < cut_coulsq) { if (!ncoultablebits || rsq <= tabinnersq) - ecoul = prefactor * (etmp + eps[j]) * egamma; + ecoul = prefactor * 0.5 * (etmp + eps[j]) * egamma; 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/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp b/src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp index f99f6438ea..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; } /* ---------------------------------------------------------------------- @@ -97,21 +98,19 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag) double *curvature = avec->curvature; double *area = avec->area; int *type = atom->type; - int nlocal = atom->nlocal; double *special_coul = force->special_coul; double *special_lj = force->special_lj; - int newton_pair = force->newton_pair; double qqrd2e = force->qqrd2e; int i, j, itype, jtype, itable; double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz; int order1 = ewald_order & (1 << 1), order6 = ewald_order & (1 << 6); int *ineigh, *ineighn, *jneigh, *jneighn, ni; - double fpair_i, fpair_j; + double fpair_i; double fraction, table; double *cut_ljsqi, *lj1i, *lj2i, *lj3i, *lj4i, *offseti; double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i; - double r, rsq, r2inv, force_coul, force_lj, factor_coul, factor_lj; + double r, rsq, r2inv, force_coul, force_lj, factor_coul; double g2 = g_ewald_6 * g_ewald_6, g6 = g2 * g2 * g2, g8 = g6 * g2; double xi[3]; @@ -150,7 +149,6 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag) for (; jneigh < jneighn; ++jneigh) { // loop over neighbors j = *jneigh; ni = sbmask(j); - factor_lj = special_lj[sbmask(j)]; factor_coul = special_coul[sbmask(j)]; j &= NEIGHMASK; @@ -268,23 +266,14 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag) epot[i] += epot_i; - if (newton_pair && j >= nlocal) { - - fpair_j = (force_coul * eps[j] + factor_lj * force_lj) * r2inv; - f[j][0] -= delx * fpair_j; - f[j][1] -= dely * fpair_j; - f[j][2] -= delz * fpair_j; - } - 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; } - ecoul *= 0.5; if (factor_coul < 1.0) ecoul -= (1.0 - factor_coul) * prefactor; } else ecoul = 0.0; diff --git a/src/EFF/atom_vec_electron.cpp b/src/EFF/atom_vec_electron.cpp index 5d600b5037..e456c1916c 100644 --- a/src/EFF/atom_vec_electron.cpp +++ b/src/EFF/atom_vec_electron.cpp @@ -53,17 +53,17 @@ AtomVecElectron::AtomVecElectron(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", "spin", "eradius", "ervel", "erforce"}; - fields_copy = {"q", "spin", "eradius", "ervel"}; + fields_grow = {"q", "espin", "eradius", "ervel", "erforce"}; + fields_copy = {"q", "espin", "eradius", "ervel"}; fields_comm = {"eradius"}; fields_comm_vel = {"eradius"}; fields_reverse = {"erforce"}; - fields_border = {"q", "spin", "eradius"}; - fields_border_vel = {"q", "spin", "eradius"}; - fields_exchange = {"q", "spin", "eradius", "ervel"}; - fields_restart = {"q", "spin", "eradius", "ervel"}; - fields_create = {"q", "spin", "eradius", "ervel"}; - fields_data_atom = {"id", "type", "q", "spin", "eradius", "x"}; + fields_border = {"q", "espin", "eradius"}; + fields_border_vel = {"q", "espin", "eradius"}; + fields_exchange = {"q", "espin", "eradius", "ervel"}; + fields_restart = {"q", "espin", "eradius", "ervel"}; + fields_create = {"q", "espin", "eradius", "ervel"}; + fields_data_atom = {"id", "type", "q", "espin", "eradius", "x"}; fields_data_vel = {"id", "v", "ervel"}; setup_fields(); @@ -119,7 +119,8 @@ void AtomVecElectron::data_atom_post(int ilocal) int AtomVecElectron::property_atom(const std::string &name) { - if (name == "spin") return 0; + if (name == "espin") return 0; + 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/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp index 5c2c391136..8201e3e17f 100644 --- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp +++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp @@ -186,8 +186,9 @@ void PairLJCutTIP4PLongGPU::init_style() alpha = qdist / (cos(0.5 * theta) * blen); cut_coulsq = cut_coul * cut_coul; - double cut_coulsqplus = (cut_coul + qdist + blen) * (cut_coul + qdist + blen); - if (maxcut < cut_coulsqplus) { cell_size = (cut_coul + qdist + blen) + neighbor->skin; } + double cut_coulplus = cut_coul + qdist + blen; + 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) error->warning(FLERR, @@ -205,7 +206,7 @@ void PairLJCutTIP4PLongGPU::init_style() GPU_EXTRA::check_flag(success, error, world); if (gpu_mode == GPU_FORCE) { auto req = neighbor->add_request(this, NeighConst::REQ_FULL); - req->set_cutoff(cut_coul + qdist + blen + neighbor->skin); + req->set_cutoff(cut_coulplus + neighbor->skin); } } diff --git a/src/KOKKOS/meam_funcs_kokkos.h b/src/KOKKOS/meam_funcs_kokkos.h index a20f0c9182..6cb4a1014e 100644 --- a/src/KOKKOS/meam_funcs_kokkos.h +++ b/src/KOKKOS/meam_funcs_kokkos.h @@ -17,7 +17,9 @@ ------------------------------------------------------------------------- */ #include "math_special_kokkos.h" + #include + #include "meam_kokkos.h" using namespace MathSpecialKokkos; @@ -210,6 +212,7 @@ void MEAMKokkos::get_shpfcn(const lattice_t latt, const double sthe, case BCC: case B1: case B2: + case SC: s[0] = 0.0; s[1] = 0.0; s[2] = 0.0; @@ -270,6 +273,7 @@ int MEAMKokkos::get_Zij(const lattice_t latt) const case DIM: return 1; case B1: + case SC: return 6; case C11: return 10; 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 (atom->natoms); + int n = static_cast(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("all(FLERR, "MDI: all(FLERR, "MDI: 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 (atom->natoms); + int n = static_cast(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 (atom->natoms); + maxbuf = static_cast(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 (atom->natoms); + int n = static_cast(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 (atom->natoms); + int n = static_cast(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 -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 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 (atom->natoms); + sys_natoms = static_cast(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, "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, "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() /* ---------------------------------------------------------------------- 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/MEAM/meam.h b/src/MEAM/meam.h index 8a2f43e354..5e22fda07e 100644 --- a/src/MEAM/meam.h +++ b/src/MEAM/meam.h @@ -22,7 +22,7 @@ namespace LAMMPS_NS { class Memory; -typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI } lattice_t; +typedef enum { FCC, BCC, HCP, DIM, DIA, DIA3, B1, C11, L12, B2, CH4, LIN, ZIG, TRI, SC } lattice_t; class MEAM { public: @@ -263,6 +263,7 @@ class MEAM { else if (str == "lin") lat = LIN; else if (str == "zig") lat = ZIG; else if (str == "tri") lat = TRI; + else if (str == "sc") lat = SC; else { if (single) return false; diff --git a/src/MEAM/meam_funcs.cpp b/src/MEAM/meam_funcs.cpp index d7fb514591..0f6036e6f1 100644 --- a/src/MEAM/meam_funcs.cpp +++ b/src/MEAM/meam_funcs.cpp @@ -208,6 +208,7 @@ MEAM::get_shpfcn(const lattice_t latt, const double sthe, const double cthe, dou case BCC: case B1: case B2: + case SC: s[0] = 0.0; s[1] = 0.0; s[2] = 0.0; @@ -267,6 +268,7 @@ MEAM::get_Zij(const lattice_t latt) case DIM: return 1; case B1: + case SC: return 6; case C11: return 10; @@ -320,6 +322,7 @@ MEAM::get_Zij2(const lattice_t latt, const double cmin, const double cmax, break; case B1: + case SC: Zij2 = 12; a = sqrt(2.0); numscr = 2; diff --git a/src/MEAM/meam_setup_done.cpp b/src/MEAM/meam_setup_done.cpp index 1d7598d2c0..dd9cc39ea2 100644 --- a/src/MEAM/meam_setup_done.cpp +++ b/src/MEAM/meam_setup_done.cpp @@ -484,6 +484,7 @@ double MEAM::phi_meam(double r, int a, int b) } else if (this->lattce_meam[a][b] == CH4) { phi_m = (5 * Eu - F1 - 4*F2)/4; + } else if (this->lattce_meam[a][b] == ZIG) { if (a==b) { phi_m = (2 * Eu - F1 - F2) / Z12; @@ -615,6 +616,7 @@ void MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av case LIN: case ZIG: case TRI: + case SC: // all neighbors are of the opposite type *t11av = t12; *t21av = t22; @@ -698,6 +700,7 @@ void MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, dou *rho02 = 8.0 * rhoa01; break; case B1: + case SC: *rho01 = 6.0 * rhoa02; *rho02 = 6.0 * rhoa01; break; diff --git a/src/MEAM/meam_setup_global.cpp b/src/MEAM/meam_setup_global.cpp index a474e579c2..28dcd73ce4 100644 --- a/src/MEAM/meam_setup_global.cpp +++ b/src/MEAM/meam_setup_global.cpp @@ -76,6 +76,7 @@ MEAM::meam_setup_global(int nelt, lattice_t* lat, int* ielement, double* /*atwt* case LIN: case ZIG: case TRI: + case SC: this->re_meam[i][i] = tmplat[i]; break; case DIA: 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 + +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 +#include + +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 #include #include +#include +#include +#include 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 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 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 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 + +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..84a2391031 --- /dev/null +++ b/src/MESONT/pair_mesocnt_viscous.h @@ -0,0 +1,50 @@ +/* -*- 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/ML-IAP/mliap_model_python.cpp b/src/ML-IAP/mliap_model_python.cpp index 8f88fb319d..acbf2ed92d 100644 --- a/src/ML-IAP/mliap_model_python.cpp +++ b/src/ML-IAP/mliap_model_python.cpp @@ -26,6 +26,7 @@ #include "pair_mliap.h" #include "python_compat.h" #include "utils.h" +#include "comm.h" #include @@ -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/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/pair_lj_cut_coul_cut_dielectric_omp.cpp b/src/OPENMP/pair_lj_cut_coul_cut_dielectric_omp.cpp index a2bc25f4af..b979ade28f 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 @@ -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; @@ -130,10 +132,10 @@ 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 +143,7 @@ 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 +154,7 @@ 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 +170,10 @@ 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 +186,6 @@ 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 +196,18 @@ 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..ddcf364c60 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 @@ -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; @@ -185,7 +187,6 @@ 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 +197,11 @@ 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 +209,7 @@ 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 8e3880810c..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 @@ -32,11 +33,14 @@ using namespace LAMMPS_NS; using namespace EwaldConst; using MathConst::MY_PIS; +static constexpr double EPSILON = 1.0e-6; + /* ---------------------------------------------------------------------- */ PairLJCutCoulLongDielectricOMP::PairLJCutCoulLongDielectricOMP(LAMMPS *_lmp) : PairLJCutCoulLongDielectric(_lmp), ThrOMP(_lmp, THR_PAIR) { + suffix_flag |= Suffix::OMP; } /* ---------------------------------------------------------------------- */ @@ -98,7 +102,7 @@ template void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const thr) { int i, j, ii, jj, jnum, itype, jtype, itable; - double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair; + double qtmp, etmp, xtmp, ytmp, ztmp, delx, dely, delz, evdwl, ecoul, fpair_i; double fraction, table; double r, rsq, r2inv, r6inv, forcecoul, forcelj, factor_coul, factor_lj; double grij, expm2, prefactor, t, erfc, prefactorE, efield_i, epot_i; @@ -114,7 +118,6 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t 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; @@ -152,6 +155,8 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t efield[i][0] = efield[i][1] = efield[i][2] = 0; } + epot[i] = 0.0; + for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; factor_lj = special_lj[sbmask(j)]; @@ -166,10 +171,11 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t if (rsq < cutsq[itype][jtype]) { r2inv = 1.0 / rsq; + r = sqrt(rsq); - if (rsq < cut_coulsq) { + if (rsq < cut_coulsq && rsq > EPSILON) { if (!ncoultablebits || rsq <= tabinnersq) { - r = sqrt(rsq); + grij = g_ewald * r; expm2 = exp(-grij * grij); t = 1.0 / (1.0 + EWALD_P * grij); @@ -182,7 +188,6 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t efield_i = prefactorE * (erfc + EWALD_F * grij * expm2); if (factor_coul < 1.0) efield_i -= (1.0 - factor_coul) * prefactorE; epot_i = efield_i; - } else { union_int_float_t rsq_lookup; rsq_lookup.f = rsq; @@ -191,7 +196,7 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable]; table = ftable[itable] + fraction * dftable[itable]; forcecoul = qtmp * q[j] * table; - efield_i = q[j] * table / qqrd2e; + efield_i = q[j] * table; if (factor_coul < 1.0) { table = ctable[itable] + fraction * dctable[itable]; prefactor = qtmp * q[j] * table; @@ -208,35 +213,28 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t if (rsq < cut_ljsq[itype][jtype]) { r6inv = r2inv * r2inv * r2inv; forcelj = r6inv * (lj1[itype][jtype] * r6inv - lj2[itype][jtype]); - forcelj *= factor_lj; } else forcelj = 0.0; - fpair = (forcecoul + forcelj) * r2inv; - - fxtmp += delx * fpair; - fytmp += dely * fpair; - fztmp += delz * fpair; + fpair_i = (forcecoul * etmp + factor_lj * forcelj) * r2inv; + fxtmp += delx * fpair_i; + fytmp += dely * fpair_i; + fztmp += delz * fpair_i; efield_i *= (etmp * r2inv); extmp += delx * efield_i; eytmp += dely * efield_i; eztmp += delz * efield_i; - epot[i] += epot_i; - if (NEWTON_PAIR || j < nlocal) { - f[j].x -= delx * fpair; - f[j].y -= dely * fpair; - f[j].z -= delz * fpair; - } + epot[i] += epot_i; 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 @@ -249,8 +247,7 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t evdwl = 0.0; } - if (EVFLAG) - ev_tally_thr(this, i, j, nlocal, NEWTON_PAIR, evdwl, ecoul, fpair, 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/thr_omp.cpp b/src/OPENMP/thr_omp.cpp index 95392b17a4..ed19f5a7a2 100644 --- a/src/OPENMP/thr_omp.cpp +++ b/src/OPENMP/thr_omp.cpp @@ -588,6 +588,42 @@ void ThrOMP::ev_tally_thr(Pair * const pair, const int i, const int j, const int } } +/* ---------------------------------------------------------------------- + tally eng_vdwl and virial into per thread global and per-atom accumulators + for full neighbor list. Only tally atom i and also set newton to off. +------------------------------------------------------------------------- */ + +void ThrOMP::ev_tally_full_thr(Pair * const pair, const int i, const double evdwl, + 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, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, evdwl, ecoul, thr); + + if (pair->vflag_either) { + double v[6]; + v[0] = delx*delx*fpair; + v[1] = dely*dely*fpair; + v[2] = delz*delz*fpair; + v[3] = delx*dely*fpair; + v[4] = delx*delz*fpair; + v[5] = dely*delz*fpair; + + v_tally_thr(pair, i, /*j*/ i+1, /*nlocal*/ i+1, /*newton_pair*/ 0, v, thr); + } + + if (pair->num_tally_compute > 0) { + // ev_tally callbacks are not thread safe and thus have to be protected +#if defined(_OPENMP) +#pragma omp critical +#endif + for (int k=0; k < pair->num_tally_compute; ++k) { + Compute *c = pair->list_tally_compute[k]; + c->pair_tally_callback(i, i+1, i, 0, evdwl, ecoul, fpair, delx, dely, delz); + } + } +} + /* ---------------------------------------------------------------------- tally eng_vdwl and virial into global and per-atom accumulators for virial, have delx,dely,delz and fx,fy,fz diff --git a/src/OPENMP/thr_omp.h b/src/OPENMP/thr_omp.h index 78d93bd55f..b1ecf93a88 100644 --- a/src/OPENMP/thr_omp.h +++ b/src/OPENMP/thr_omp.h @@ -129,6 +129,8 @@ class ThrOMP { void ev_tally_thr(Pair *const, const int, const int, const int, const int, const double, const double, const double, const double, const double, const double, ThrData *const); + void ev_tally_full_thr(Pair *const, const int, const double, const double, const double, + const double, const double, const double, ThrData *const); void ev_tally_xyz_thr(Pair *const, const int, const int, const int, const int, const double, const double, const double, const double, const double, const double, const double, const double, ThrData *const); diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp index 6b11ac269f..5451cd31e2 100644 --- a/src/PLUGIN/plugin.cpp +++ b/src/PLUGIN/plugin.cpp @@ -448,7 +448,7 @@ 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/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index b075c2f88b..e578462526 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -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/atom.cpp b/src/atom.cpp index 085b76def5..500dc4ff1d 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -480,7 +480,7 @@ void Atom::peratom_create() // EFF package - add_peratom("spin",&spin,INT,0); + add_peratom("espin",&spin,INT,0); add_peratom("eradius",&eradius,DOUBLE,0); add_peratom("ervel",&ervel,DOUBLE,0); add_peratom("erforce",&erforce,DOUBLE,0,1); // set per-thread flag @@ -760,6 +760,21 @@ void Atom::setup() if (sortfreq > 0) setup_sort_bins(); } +/* ---------------------------------------------------------------------- */ + +std::string Atom::get_style() +{ + std::string retval = atom_style; + if (retval == "hybrid") { + auto avec_hybrid = dynamic_cast(avec); + for (int i = 0; i < avec_hybrid->nstyles; i++) { + retval += ' '; + retval += avec_hybrid->keywords[i]; + } + } + return retval; +} + /* ---------------------------------------------------------------------- return ptr to AtomVec class if matches style or to matching hybrid sub-class return nullptr if no match @@ -2691,7 +2706,8 @@ void *Atom::extract(const char *name) // EFF and AWPMD packages - if (strcmp(name,"spin") == 0) return (void *) spin; + if (strcmp(name,"espin") == 0) return (void *) spin; + if (strcmp(name,"spin") == 0) return (void *) spin; // backward compatibility if (strcmp(name,"eradius") == 0) return (void *) eradius; if (strcmp(name,"ervel") == 0) return (void *) ervel; if (strcmp(name,"erforce") == 0) return (void *) erforce; @@ -2815,7 +2831,8 @@ int Atom::extract_datatype(const char *name) if (strcmp(name,"s0") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"x0") == 0) return LAMMPS_DOUBLE_2D; - if (strcmp(name,"spin") == 0) return LAMMPS_INT; + if (strcmp(name,"espin") == 0) return LAMMPS_INT; + if (strcmp(name,"spin") == 0) return LAMMPS_INT; // backwards compatibility if (strcmp(name,"eradius") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"ervel") == 0) return LAMMPS_DOUBLE; if (strcmp(name,"erforce") == 0) return LAMMPS_DOUBLE; diff --git a/src/atom.h b/src/atom.h index 399ad5023c..837711d439 100644 --- a/src/atom.h +++ b/src/atom.h @@ -311,6 +311,7 @@ class Atom : protected Pointers { void init(); void setup(); + std::string get_style(); AtomVec *style_match(const char *); void modify_params(int, char **); void tag_check(); diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index dbacf2237a..23a4ac132f 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -1712,9 +1712,12 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vectorone(FLERR, "Invalid atom ID 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 (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) - error->one(FLERR, "Invalid atom type in Atoms section of data file"); + error->one(FLERR, "Invalid atom type {} for atom {} in line {} of Atoms section of data file", + type[nlocal], tag[nlocal], nlocal+1); // if needed, modify unpacked values or initialize other peratom values diff --git a/src/change_box.cpp b/src/change_box.cpp index 08af5f11c9..b26d7803ed 100644 --- a/src/change_box.cpp +++ b/src/change_box.cpp @@ -46,14 +46,14 @@ void ChangeBox::command(int narg, char **arg) if (domain->box_exist == 0) error->all(FLERR,"Change_box command before simulation box is defined"); - if (narg < 2) error->all(FLERR,"Illegal change_box command"); + if (narg < 2) utils::missing_cmd_args(FLERR, "change_box", error); if (comm->me == 0) utils::logmesg(lmp,"Changing box ...\n"); // group int igroup = group->find(arg[0]); - if (igroup == -1) error->all(FLERR,"Could not find change_box group ID"); + if (igroup == -1) error->all(FLERR,"Could not find change_box group ID {}", arg[0]); int groupbit = group->bitmask[igroup]; // parse operation arguments @@ -70,7 +70,7 @@ void ChangeBox::command(int narg, char **arg) while (iarg < narg) { if (strcmp(arg[iarg],"x") == 0 || strcmp(arg[iarg],"y") == 0 || strcmp(arg[iarg],"z") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal change_box command"); + if (iarg+2 > narg) error->all(FLERR, "Illegal change_box {} command: missing argument(s)", arg[iarg]); ops[nops].style = XYZ; if (strcmp(arg[iarg],"x") == 0) ops[nops].dim = X; else if (strcmp(arg[iarg],"y") == 0) ops[nops].dim = Y; @@ -80,7 +80,7 @@ void ChangeBox::command(int narg, char **arg) error->all(FLERR,"Cannot change_box in z dimension for 2d simulation"); if (strcmp(arg[iarg+1],"final") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal change_box command"); + if (iarg+4 > narg) error->all(FLERR, "Illegal change_box {} final command: missing argument(s)", arg[iarg]); ops[nops].flavor = FINAL; ops[nops].flo = utils::numeric(FLERR,arg[iarg+2],false,lmp); ops[nops].fhi = utils::numeric(FLERR,arg[iarg+3],false,lmp); @@ -88,7 +88,7 @@ void ChangeBox::command(int narg, char **arg) nops++; iarg += 4; } else if (strcmp(arg[iarg+1],"delta") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal change_box command"); + if (iarg+4 > narg) error->all(FLERR, "Illegal change_box {} delta command: missing argument(s)", arg[iarg]); ops[nops].flavor = DELTA; ops[nops].dlo = utils::numeric(FLERR,arg[iarg+2],false,lmp); ops[nops].dhi = utils::numeric(FLERR,arg[iarg+3],false,lmp); @@ -96,7 +96,7 @@ void ChangeBox::command(int narg, char **arg) nops++; iarg += 4; } else if (strcmp(arg[iarg+1],"scale") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command"); + if (iarg+3 > narg) error->all(FLERR, "Illegal change_box {} scale command: missing argument(s)", arg[iarg]); ops[nops].flavor = SCALE; ops[nops].scale = utils::numeric(FLERR,arg[iarg+2],false,lmp); ops[nops].vdim1 = ops[nops].vdim2 = -1; @@ -112,11 +112,11 @@ void ChangeBox::command(int narg, char **arg) else ops[nops-1].vdim1 = ops[nops].dim; iarg += 2; - } else error->all(FLERR,"Illegal change_box command"); + } else error->all(FLERR, "Unknown change_box {} argument: {}", arg[iarg], arg[iarg+1]); } else if (strcmp(arg[iarg],"xy") == 0 || strcmp(arg[iarg],"xz") == 0 || strcmp(arg[iarg],"yz") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal change_box command"); + if (iarg+2 > narg) error->all(FLERR, "Illegal change_box {} command: missing argument(s)", arg[iarg]); ops[nops].style = TILT; if (strcmp(arg[iarg],"xy") == 0) ops[nops].dim = XY; else if (strcmp(arg[iarg],"xz") == 0) ops[nops].dim = XZ; @@ -126,21 +126,21 @@ void ChangeBox::command(int narg, char **arg) error->all(FLERR,"Cannot change_box in xz or yz for 2d simulation"); if (strcmp(arg[iarg+1],"final") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command"); + if (iarg+3 > narg) error->all(FLERR, "Illegal change_box {} final command: missing argument(s)", arg[iarg]); ops[nops].flavor = FINAL; ops[nops].ftilt = utils::numeric(FLERR,arg[iarg+2],false,lmp); nops++; iarg += 3; } else if (strcmp(arg[iarg+1],"delta") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal change_box command"); + if (iarg+3 > narg) error->all(FLERR, "Illegal change_box {} delta command: missing argument(s)", arg[iarg]); ops[nops].flavor = DELTA; ops[nops].dtilt = utils::numeric(FLERR,arg[iarg+2],false,lmp); nops++; iarg += 3; - } else error->all(FLERR,"Illegal change_box command"); + } else error->all(FLERR, "Unknown change_box {} argument: {}", arg[iarg], arg[iarg+1]); } else if (strcmp(arg[iarg],"boundary") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal change_box command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "change_box boundary", error); ops[nops].style = BOUNDARY; ops[nops].boundindex = iarg+1; nops++; @@ -157,7 +157,6 @@ void ChangeBox::command(int narg, char **arg) iarg += 1; } else if (strcmp(arg[iarg],"set") == 0) { - if (iarg+1 > narg) error->all(FLERR,"Illegal change_box command"); ops[nops].style = SET; nops++; iarg += 1; @@ -170,7 +169,7 @@ void ChangeBox::command(int narg, char **arg) } else break; } - if (nops == 0) error->all(FLERR,"Illegal change_box command"); + if (nops == 0) error->all(FLERR, "Unknown change_box keyword: {}", arg[iarg]); // move_atoms = 1 if need to move atoms to new procs after box changes // anything other than ORTHO or TRICLINIC may cause atom movement @@ -393,19 +392,19 @@ void ChangeBox::command(int narg, char **arg) void ChangeBox::options(int narg, char **arg) { - if (narg < 0) error->all(FLERR,"Illegal change_box command"); + if (narg < 0) utils::missing_cmd_args(FLERR, "change_box", error); scaleflag = 1; int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg],"units") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal change_box command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "change_box units", error); if (strcmp(arg[iarg+1],"box") == 0) scaleflag = 0; else if (strcmp(arg[iarg+1],"lattice") == 0) scaleflag = 1; - else error->all(FLERR,"Illegal change_box command"); + else error->all(FLERR, "Invalid change_box units argument: {}", arg[iarg+1]); iarg += 2; - } else error->all(FLERR,"Illegal change_box command"); + } else error->all(FLERR,"Unknown change_box keyword: {}", arg[iarg]); } } diff --git a/src/comm.cpp b/src/comm.cpp index 5175af28e5..402cf8c7fb 100644 --- a/src/comm.cpp +++ b/src/comm.cpp @@ -282,12 +282,12 @@ void Comm::init_exchange() void Comm::modify_params(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal comm_modify command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "comm_modify", error); int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg],"mode") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify mode", error); if (strcmp(arg[iarg+1],"single") == 0) { // need to reset cutghostuser when switching comm mode if (mode == Comm::MULTI) cutghostuser = 0.0; @@ -311,26 +311,25 @@ void Comm::modify_params(int narg, char **arg) if (mode == Comm::MULTI) cutghostuser = 0.0; memory->destroy(cutusermulti); mode = Comm::MULTIOLD; - } else error->all(FLERR,"Illegal comm_modify command"); + } else error->all(FLERR,"Unknown comm_modify mode argument: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"group") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify group", error); bordergroup = group->find(arg[iarg+1]); if (bordergroup < 0) - error->all(FLERR,"Invalid group in comm_modify command"); - if (bordergroup && (atom->firstgroupname == nullptr || - strcmp(arg[iarg+1],atom->firstgroupname) != 0)) - error->all(FLERR,"Comm_modify group != atom_modify first group"); + error->all(FLERR, "Invalid comm_modify keyword: group {} not found", arg[iarg+1]); + if (bordergroup && ((atom->firstgroupname == nullptr) || strcmp(arg[iarg+1],atom->firstgroupname) != 0)) + error->all(FLERR, "Comm_modify group != atom_modify first group: {}", atom->firstgroupname); iarg += 2; } else if (strcmp(arg[iarg],"cutoff") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify cutoff", error); if (mode == Comm::MULTI) error->all(FLERR, "Use cutoff/multi keyword to set cutoff in multi mode"); if (mode == Comm::MULTIOLD) error->all(FLERR, "Use cutoff/multi/old keyword to set cutoff in multi mode"); cutghostuser = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (cutghostuser < 0.0) - error->all(FLERR,"Invalid cutoff in comm_modify command"); + error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"cutoff/multi") == 0) { int i,nlo,nhi; @@ -355,7 +354,7 @@ void Comm::modify_params(int narg, char **arg) cut = utils::numeric(FLERR,arg[iarg+2],false,lmp); cutghostuser = MAX(cutghostuser,cut); if (cut < 0.0) - error->all(FLERR,"Invalid cutoff in comm_modify command"); + error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+2]); // collections use 1-based indexing externally and 0-based indexing internally for (i=nlo; i<=nhi; ++i) cutusermulti[i-1] = cut; @@ -370,8 +369,7 @@ void Comm::modify_params(int narg, char **arg) if (domain->box_exist == 0) error->all(FLERR, "Cannot set cutoff/multi before simulation box is defined"); const int ntypes = atom->ntypes; - if (iarg+3 > narg) - error->all(FLERR,"Illegal comm_modify command"); + if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "comm_modify cutoff/multi/old", error); if (cutusermultiold == nullptr) { memory->create(cutusermultiold,ntypes+1,"comm:cutusermultiold"); for (i=0; i < ntypes+1; ++i) @@ -381,7 +379,7 @@ void Comm::modify_params(int narg, char **arg) cut = utils::numeric(FLERR,arg[iarg+2],false,lmp); cutghostuser = MAX(cutghostuser,cut); if (cut < 0.0) - error->all(FLERR,"Invalid cutoff in comm_modify command"); + error->all(FLERR,"Invalid cutoff {} in comm_modify command", arg[iarg+2]); for (i=nlo; i<=nhi; ++i) cutusermultiold[i] = cut; iarg += 3; @@ -391,10 +389,10 @@ void Comm::modify_params(int narg, char **arg) multi_reduce = 1; iarg += 1; } else if (strcmp(arg[iarg],"vel") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal comm_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "comm_modify vel", error); ghost_velocity = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; - } else error->all(FLERR,"Illegal comm_modify command"); + } else error->all(FLERR,"Unknown comm_modify keyword: {}", arg[iarg]); } } diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index 606da288de..4d55549d99 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -39,7 +39,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg), index(nullptr), colindex(nullptr), pack_choice(nullptr) { - if (narg < 4) error->all(FLERR,"Illegal compute property/atom command"); + if (narg < 4) utils::missing_cmd_args(FLERR, "compute property/atom", error); peratom_flag = 1; nvalues = narg - 3; @@ -52,6 +52,10 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) : pack_choice = new FnPtrPack[nvalues]; index = new int[nvalues]; colindex = new int[nvalues]; + avec_ellipsoid = dynamic_cast(atom->style_match("ellipsoid")); + avec_body = dynamic_cast(atom->style_match("body")); + avec_line = dynamic_cast(atom->style_match("line")); + avec_tri = dynamic_cast(atom->style_match("tri")); int i; for (int iarg = 3; iarg < narg; iarg++) { @@ -61,8 +65,7 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) : pack_choice[i] = &ComputePropertyAtom::pack_id; } else if (strcmp(arg[iarg],"mol") == 0) { if (!atom->molecule_flag) - error->all(FLERR,"Compute property/atom for " - "atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_molecule; } else if (strcmp(arg[iarg],"proc") == 0) { pack_choice[i] = &ComputePropertyAtom::pack_proc; @@ -123,217 +126,204 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) : } else if (strcmp(arg[iarg],"q") == 0) { if (!atom->q_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_q; } else if (strcmp(arg[iarg],"mux") == 0) { if (!atom->mu_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_mux; } else if (strcmp(arg[iarg],"muy") == 0) { if (!atom->mu_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_muy; } else if (strcmp(arg[iarg],"muz") == 0) { if (!atom->mu_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_muz; } else if (strcmp(arg[iarg],"mu") == 0) { if (!atom->mu_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_mu; // pack magnetic variables } else if (strcmp(arg[iarg],"spx") == 0) { if (!atom->sp_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_spx; } else if (strcmp(arg[iarg],"spy") == 0) { + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); if (!atom->sp_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_spy; } else if (strcmp(arg[iarg],"spz") == 0) { if (!atom->sp_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_spz; } else if (strcmp(arg[iarg],"sp") == 0) { if (!atom->sp_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_sp; } else if (strcmp(arg[iarg],"fmx") == 0) { if (!atom->sp_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_fmx; } else if (strcmp(arg[iarg],"fmy") == 0) { if (!atom->sp_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_fmy; } else if (strcmp(arg[iarg],"fmz") == 0) { if (!atom->sp_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_fmz; // bond count } else if (strcmp(arg[iarg],"nbonds") == 0) { if (!atom->molecule_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_nbonds; // finite-size particles } else if (strcmp(arg[iarg],"radius") == 0) { if (!atom->radius_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_radius; } else if (strcmp(arg[iarg],"diameter") == 0) { if (!atom->radius_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_diameter; } else if (strcmp(arg[iarg],"omegax") == 0) { if (!atom->omega_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_omegax; } else if (strcmp(arg[iarg],"omegay") == 0) { if (!atom->omega_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_omegay; } else if (strcmp(arg[iarg],"omegaz") == 0) { if (!atom->omega_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_omegaz; } else if (strcmp(arg[iarg],"angmomx") == 0) { if (!atom->angmom_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_angmomx; } else if (strcmp(arg[iarg],"angmomy") == 0) { if (!atom->angmom_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_angmomy; } else if (strcmp(arg[iarg],"angmomz") == 0) { if (!atom->angmom_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_angmomz; } else if (strcmp(arg[iarg],"shapex") == 0) { - avec_ellipsoid = dynamic_cast( atom->style_match("ellipsoid")); - if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_ellipsoid) + error->all(FLERR,"Compute property/atom {} requires atom style ellipsoid", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_shapex; } else if (strcmp(arg[iarg],"shapey") == 0) { - avec_ellipsoid = dynamic_cast( atom->style_match("ellipsoid")); - if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_ellipsoid) + error->all(FLERR,"Compute property/atom {} requires atom style ellipsoid", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_shapey; } else if (strcmp(arg[iarg],"shapez") == 0) { - avec_ellipsoid = dynamic_cast( atom->style_match("ellipsoid")); - if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_ellipsoid) + error->all(FLERR,"Compute property/atom {} requires atom style ellipsoid", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_shapez; } else if (strcmp(arg[iarg],"quatw") == 0) { - avec_ellipsoid = dynamic_cast( atom->style_match("ellipsoid")); - avec_body = dynamic_cast( atom->style_match("body")); if (!avec_ellipsoid && !avec_body && !atom->quat_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_quatw; } else if (strcmp(arg[iarg],"quati") == 0) { - avec_ellipsoid = dynamic_cast( atom->style_match("ellipsoid")); - avec_body = dynamic_cast( atom->style_match("body")); if (!avec_ellipsoid && !avec_body && !atom->quat_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_quati; } else if (strcmp(arg[iarg],"quatj") == 0) { - avec_ellipsoid = dynamic_cast( atom->style_match("ellipsoid")); - avec_body = dynamic_cast( atom->style_match("body")); if (!avec_ellipsoid && !avec_body && !atom->quat_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_quatj; } else if (strcmp(arg[iarg],"quatk") == 0) { - avec_ellipsoid = dynamic_cast( atom->style_match("ellipsoid")); - avec_body = dynamic_cast( atom->style_match("body")); if (!avec_ellipsoid && !avec_body && !atom->quat_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_quatk; } else if (strcmp(arg[iarg],"tqx") == 0) { if (!atom->torque_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_tqx; } else if (strcmp(arg[iarg],"tqy") == 0) { if (!atom->torque_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_tqy; } else if (strcmp(arg[iarg],"tqz") == 0) { if (!atom->torque_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + error->all(FLERR,"Compute property/atom {} is not available", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_tqz; } else if (strcmp(arg[iarg],"end1x") == 0) { - avec_line = dynamic_cast( atom->style_match("line")); - if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_line) + error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_end1x; } else if (strcmp(arg[iarg],"end1y") == 0) { - avec_line = dynamic_cast( atom->style_match("line")); - if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_line) + error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_end1y; } else if (strcmp(arg[iarg],"end1z") == 0) { - avec_line = dynamic_cast( atom->style_match("line")); - if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_line) + error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_end1z; } else if (strcmp(arg[iarg],"end2x") == 0) { - avec_line = dynamic_cast( atom->style_match("line")); - if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_line) + error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_end2x; } else if (strcmp(arg[iarg],"end2y") == 0) { - avec_line = dynamic_cast( atom->style_match("line")); - if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_line) + error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_end2y; } else if (strcmp(arg[iarg],"end2z") == 0) { - avec_line = dynamic_cast( atom->style_match("line")); - if (!avec_line) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_line) + error->all(FLERR,"Compute property/atom {} requires atom style line", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_end2z; } else if (strcmp(arg[iarg],"corner1x") == 0) { - avec_tri = dynamic_cast( atom->style_match("tri")); - if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_tri) + error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_corner1x; } else if (strcmp(arg[iarg],"corner1y") == 0) { - avec_tri = dynamic_cast( atom->style_match("tri")); - if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_tri) + error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_corner1y; } else if (strcmp(arg[iarg],"corner1z") == 0) { - avec_tri = dynamic_cast( atom->style_match("tri")); - if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_tri) + error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_corner1z; } else if (strcmp(arg[iarg],"corner2x") == 0) { - avec_tri = dynamic_cast( atom->style_match("tri")); - if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_tri) + error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_corner2x; - } else if (strcmp(arg[iarg],"corner2y") == 0) { - avec_tri = dynamic_cast( atom->style_match("tri")); - if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_tri) + error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_corner2y; } else if (strcmp(arg[iarg],"corner2z") == 0) { - avec_tri = dynamic_cast( atom->style_match("tri")); - if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_tri) + error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_corner2z; } else if (strcmp(arg[iarg],"corner3x") == 0) { - avec_tri = dynamic_cast( atom->style_match("tri")); - if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_tri) + error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_corner3x; } else if (strcmp(arg[iarg],"corner3y") == 0) { - avec_tri = dynamic_cast( atom->style_match("tri")); - if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_tri) + error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_corner3y; } else if (strcmp(arg[iarg],"corner3z") == 0) { - avec_tri = dynamic_cast( atom->style_match("tri")); - if (!avec_tri) error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); + if (!avec_tri) + error->all(FLERR,"Compute property/atom {} requires atom style tri", arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_corner3z; - } else if (strcmp(arg[iarg],"nbonds") == 0) { - if (!atom->molecule_flag) - error->all(FLERR,"Compute property/atom for atom property that isn't allocated"); - pack_choice[i] = &ComputePropertyAtom::pack_nbonds; - // custom per-atom vector or array } else if (utils::strmatch(arg[iarg],"^[id]2?_")) { @@ -386,7 +376,8 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) : } else { index[i] = atom->avec->property_atom(arg[iarg]); if (index[i] < 0) - error->all(FLERR,"Invalid keyword in compute property/atom command"); + error->all(FLERR,"Invalid keyword {} for atom style {} in compute property/atom command ", + atom->get_style(), arg[iarg]); pack_choice[i] = &ComputePropertyAtom::pack_atom_style; } } @@ -398,9 +389,9 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) : ComputePropertyAtom::~ComputePropertyAtom() { - delete [] pack_choice; - delete [] index; - delete [] colindex; + delete[] pack_choice; + delete[] index; + delete[] colindex; memory->destroy(vector_atom); memory->destroy(array_atom); } diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp index 1749503254..5236917688 100644 --- a/src/compute_reduce_chunk.cpp +++ b/src/compute_reduce_chunk.cpp @@ -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 diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp index d316644e15..275463f4de 100644 --- a/src/create_bonds.cpp +++ b/src/create_bonds.cpp @@ -298,6 +298,7 @@ void CreateBonds::many() } } } + neighbor->init(); // recount bonds diff --git a/src/create_box.cpp b/src/create_box.cpp index cd6a63ca44..b05bfe0825 100644 --- a/src/create_box.cpp +++ b/src/create_box.cpp @@ -35,7 +35,7 @@ CreateBox::CreateBox(LAMMPS *lmp) : Command(lmp) {} void CreateBox::command(int narg, char **arg) { - if (narg < 2) error->all(FLERR, "Illegal create_box command"); + if (narg < 2) utils::missing_cmd_args(FLERR, "create_box", error); if (domain->box_exist) error->all(FLERR, "Cannot create_box after simulation box is defined"); if (domain->dimension == 2 && domain->zperiodic == 0) @@ -107,56 +107,56 @@ void CreateBox::command(int narg, char **arg) int iarg = 2; while (iarg < narg) { if (strcmp(arg[iarg], "bond/types") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command"); + 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"); atom->nbondtypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "angle/types") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command"); + 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"); atom->nangletypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "dihedral/types") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command"); + 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"); atom->ndihedraltypes = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); iarg += 2; } else if (strcmp(arg[iarg], "improper/types") == 0) { - if (iarg + 2 > narg) error->all(FLERR, "Illegal create_box command"); + 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"); 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) error->all(FLERR, "Illegal create_box command"); + 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"); 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) error->all(FLERR, "Illegal create_box command"); + 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"); 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) error->all(FLERR, "Illegal create_box command"); + 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"); 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) error->all(FLERR, "Illegal create_box command"); + 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"); 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) error->all(FLERR, "Illegal create_box command"); + 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; } else - error->all(FLERR, "Illegal create_box command"); + error->all(FLERR, "Unknown create_box keyword: {}", arg[iarg]); } // problem setup using info from header diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 0c9e9784a6..9c50839c4a 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -278,17 +278,19 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) // read args - double cut = utils::numeric(FLERR, arg[1], false, lmp); - double cutsq = cut * cut; + const double cut = utils::numeric(FLERR, arg[1], false, lmp); + const double cutsq = cut * cut; int igroup1 = group->find(arg[2]); + if (igroup1 < 0) + error->all(FLERR, "Could not find delete_atoms overlap first group ID {}", arg[2]); int igroup2 = group->find(arg[3]); - if (igroup1 < 0 || igroup2 < 0) - error->all(FLERR, "Could not find delete_atoms group ID {}", arg[1]); + if (igroup2 < 0) + error->all(FLERR, "Could not find delete_atoms overlap second group ID {}", arg[3]); options(narg - 4, &arg[4]); - int group1bit = group->bitmask[igroup1]; - int group2bit = group->bitmask[igroup2]; + const int group1bit = group->bitmask[igroup1]; + const int group2bit = group->bitmask[igroup2]; if (comm->me == 0) utils::logmesg(lmp, "System init for delete_atoms ...\n"); @@ -356,6 +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; xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; @@ -367,6 +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 both weighting factors are 0, skip this pair // could be 0 and still be in neigh list for long-range Coulombics @@ -416,6 +420,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) break; } } + neighbor->init(); } /* ---------------------------------------------------------------------- diff --git a/src/domain.cpp b/src/domain.cpp index ebc468faed..48631a0899 100644 --- a/src/domain.cpp +++ b/src/domain.cpp @@ -209,7 +209,7 @@ void Domain::set_initial_box(int expandflag) if (boxlo[0] >= boxhi[0] || boxlo[1] >= boxhi[1] || boxlo[2] >= boxhi[2]) error->one(FLERR,"Box bounds are invalid or missing"); - if (domain->dimension == 2 && (xz != 0.0 || yz != 0.0)) + if (dimension == 2 && (xz != 0.0 || yz != 0.0)) error->all(FLERR,"Cannot skew triclinic box in z for 2d simulation"); // error check or warning on triclinic tilt factors @@ -1744,7 +1744,7 @@ void Domain::set_lattice(int narg, char **arg) void Domain::add_region(int narg, char **arg) { - if (narg < 2) error->all(FLERR,"Illegal region command"); + if (narg < 2) utils::missing_cmd_args(FLERR, "region", error); if (strcmp(arg[1],"delete") == 0) { delete_region(arg[0]); @@ -1856,7 +1856,7 @@ const std::vector Domain::get_region_list() void Domain::set_boundary(int narg, char **arg, int flag) { - if (narg != 3) error->all(FLERR,"Illegal boundary command"); + if (narg != 3) error->all(FLERR,"Illegal boundary command: expected 3 arguments but found {}", narg); char c; for (int idim = 0; idim < 3; idim++) @@ -1870,8 +1870,8 @@ void Domain::set_boundary(int narg, char **arg, int flag) else if (c == 's') boundary[idim][iside] = 2; else if (c == 'm') boundary[idim][iside] = 3; else { - if (flag == 0) error->all(FLERR,"Illegal boundary command"); - if (flag == 1) error->all(FLERR,"Illegal change_box command"); + if (flag == 0) error->all(FLERR,"Unknown boundary keyword: {}", c); + if (flag == 1) error->all(FLERR,"Unknown change_box keyword: {}", c); } } @@ -1935,17 +1935,17 @@ void Domain::set_boundary(int narg, char **arg, int flag) void Domain::set_box(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal box command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "box", error); int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg],"tilt") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal box command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "box tilt", error); if (strcmp(arg[iarg+1],"small") == 0) tiltsmall = 1; else if (strcmp(arg[iarg+1],"large") == 0) tiltsmall = 0; - else error->all(FLERR,"Illegal box command"); + else error->all(FLERR,"Unknown box tilt argument: {}", arg[iarg+1]); iarg += 2; - } else error->all(FLERR,"Illegal box command"); + } else error->all(FLERR,"Unknown box keyword: {}", arg[iarg]); } } diff --git a/src/dump.cpp b/src/dump.cpp index c4b4cc02e9..247da8595a 100644 --- a/src/dump.cpp +++ b/src/dump.cpp @@ -1067,10 +1067,12 @@ 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; @@ -1134,7 +1136,7 @@ void Dump::modify_params(int narg, char **arg) } 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(); + for (auto &item : keyword_user) item.clear(); iarg += 2; } else { if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "dump_modify colname", error); diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp index f52ba94f33..ef567abdb2 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; diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 1e7ad367ec..2417a05c2c 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_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/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp index f3242cac54..9d378f2e0c 100644 --- a/src/fix_ave_chunk.cpp +++ b/src/fix_ave_chunk.cpp @@ -260,45 +260,36 @@ 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]); } } @@ -306,14 +297,12 @@ 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( 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(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 @@ -430,9 +419,8 @@ 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( modify->compute[icompute]); + cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); + if (cchunk) { if (ave == RUNNING || ave == WINDOW) cchunk->unlock(this); cchunk->lockcount--; } 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_nve.cpp b/src/fix_nve.cpp index 728036128a..a4c9060e6a 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; diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp index cb6d7c7302..fdebcf5bfe 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; 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_spring_chunk.cpp b/src/fix_spring_chunk.cpp index 411f056645..7d316af50d 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( modify->compute[icompute]); + cchunk = dynamic_cast(modify->get_compute_by_id(idchunk)); + if (cchunk) { cchunk->unlock(this); cchunk->lockcount--; } - delete [] idchunk; - delete [] idcom; + delete[] idchunk; + delete[] idcom; } /* ---------------------------------------------------------------------- */ @@ -94,24 +93,19 @@ 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( 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(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( 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(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( update->integrate))->nlevels-1; @@ -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( 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(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/fmt/chrono.h b/src/fmt/chrono.h index c3c52bf592..b112f76e99 100644 --- a/src/fmt/chrono.h +++ b/src/fmt/chrono.h @@ -203,7 +203,7 @@ To safe_duration_cast(std::chrono::duration from, } const auto min1 = (std::numeric_limits::min)() / Factor::num; - if (count < min1) { + if (!std::is_unsigned::value && count < min1) { ec = 1; return {}; } @@ -1396,7 +1396,8 @@ inline bool isfinite(T) { // Converts value to Int and checks that it's in the range [0, upper). template ::value)> inline Int to_nonnegative_int(T value, Int upper) { - FMT_ASSERT(value >= 0 && to_unsigned(value) <= to_unsigned(upper), + FMT_ASSERT(std::is_unsigned::value || + (value >= 0 && to_unsigned(value) <= to_unsigned(upper)), "invalid value"); (void)upper; return static_cast(value); @@ -1776,7 +1777,7 @@ struct chrono_formatter { format_to(std::back_inserter(buf), runtime("{:.{}f}"), std::fmod(val * static_cast(Period::num) / static_cast(Period::den), - 60), + static_cast(60)), num_fractional_digits); if (negative) *out++ = '-'; if (buf.size() < 2 || buf[1] == '.') *out++ = '0'; @@ -2001,13 +2002,9 @@ template struct formatter, Char> : formatter { FMT_CONSTEXPR formatter() { - this->do_parse(default_specs, - default_specs + sizeof(default_specs) / sizeof(Char)); - } - - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { - return this->do_parse(ctx.begin(), ctx.end(), true); + basic_string_view default_specs = + detail::string_literal{}; + this->do_parse(default_specs.begin(), default_specs.end()); } template @@ -2015,15 +2012,8 @@ struct formatter, FormatContext& ctx) const -> decltype(ctx.out()) { return formatter::format(localtime(val), ctx); } - - static constexpr const Char default_specs[] = {'%', 'F', ' ', '%', 'T'}; }; -template -constexpr const Char - formatter, - Char>::default_specs[]; - template struct formatter { private: enum class spec { @@ -2035,13 +2025,18 @@ template struct formatter { basic_string_view specs; protected: - template - FMT_CONSTEXPR auto do_parse(It begin, It end, bool with_default = false) - -> It { + template FMT_CONSTEXPR auto do_parse(It begin, It end) -> It { if (begin != end && *begin == ':') ++begin; end = detail::parse_chrono_format(begin, end, detail::tm_format_checker()); - if (!with_default || end != begin) - specs = {begin, detail::to_unsigned(end - begin)}; + // Replace default spec only if the new spec is not empty. + if (end != begin) specs = {begin, detail::to_unsigned(end - begin)}; + return end; + } + + public: + FMT_CONSTEXPR auto parse(basic_format_parse_context& ctx) + -> decltype(ctx.begin()) { + auto end = this->do_parse(ctx.begin(), ctx.end()); // basic_string_view<>::compare isn't constexpr before C++17. if (specs.size() == 2 && specs[0] == Char('%')) { if (specs[1] == Char('F')) @@ -2052,12 +2047,6 @@ template struct formatter { return end; } - public: - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { - return this->do_parse(ctx.begin(), ctx.end()); - } - template auto format(const std::tm& tm, FormatContext& ctx) const -> decltype(ctx.out()) { diff --git a/src/fmt/color.h b/src/fmt/color.h index e6212d249e..4c163277ef 100644 --- a/src/fmt/color.h +++ b/src/fmt/color.h @@ -634,7 +634,7 @@ struct formatter, Char> : formatter { **Example**:: - fmt::print("Elapsed time: {s:.2f} seconds", + fmt::print("Elapsed time: {0:.2f} seconds", fmt::styled(1.23, fmt::fg(fmt::color::green) | fmt::bg(fmt::color::blue))); \endrst diff --git a/src/fmt/compile.h b/src/fmt/compile.h index c09dd6f2a1..933668c41c 100644 --- a/src/fmt/compile.h +++ b/src/fmt/compile.h @@ -14,8 +14,8 @@ FMT_BEGIN_NAMESPACE namespace detail { template -inline counting_iterator copy_str(InputIt begin, InputIt end, - counting_iterator it) { +FMT_CONSTEXPR inline counting_iterator copy_str(InputIt begin, InputIt end, + counting_iterator it) { return it + (end - begin); } @@ -341,7 +341,7 @@ constexpr parse_specs_result parse_specs(basic_string_view str, next_arg_id); auto f = formatter(); auto end = f.parse(ctx); - return {f, pos + fmt::detail::to_unsigned(end - str.data()) + 1, + return {f, pos + fmt::detail::to_unsigned(end - str.data()), next_arg_id == 0 ? manual_indexing_id : ctx.next_arg_id()}; } @@ -397,13 +397,20 @@ constexpr auto parse_replacement_field_then_tail(S format_str) { return parse_tail( field::type, ARG_INDEX>(), format_str); - } else if constexpr (c == ':') { + } else if constexpr (c != ':') { + FMT_THROW(format_error("expected ':'")); + } else { constexpr auto result = parse_specs::type>( str, END_POS + 1, NEXT_ID == manual_indexing_id ? 0 : NEXT_ID); - return parse_tail( - spec_field::type, ARG_INDEX>{ - result.fmt}, - format_str); + if constexpr (result.end >= str.size() || str[result.end] != '}') { + FMT_THROW(format_error("expected '}'")); + return 0; + } else { + return parse_tail( + spec_field::type, ARG_INDEX>{ + result.fmt}, + format_str); + } } } @@ -568,7 +575,8 @@ format_to_n_result format_to_n(OutputIt out, size_t n, template ::value)> -size_t formatted_size(const S& format_str, const Args&... args) { +FMT_CONSTEXPR20 size_t formatted_size(const S& format_str, + const Args&... args) { return fmt::format_to(detail::counting_iterator(), format_str, args...) .count(); } diff --git a/src/fmt/core.h b/src/fmt/core.h index 2591bb16fa..69e9296654 100644 --- a/src/fmt/core.h +++ b/src/fmt/core.h @@ -17,7 +17,7 @@ #include // The fmt library version in the form major * 10000 + minor * 100 + patch. -#define FMT_VERSION 90000 +#define FMT_VERSION 90100 #if defined(__clang__) && !defined(__ibmxl__) # define FMT_CLANG_VERSION (__clang_major__ * 100 + __clang_minor__) @@ -200,6 +200,9 @@ # endif #endif +// An inline std::forward replacement. +#define FMT_FORWARD(...) static_cast(__VA_ARGS__) + #ifdef _MSC_VER # define FMT_UNCHECKED_ITERATOR(It) \ using _Unchecked_type = It // Mark iterator as checked. @@ -279,7 +282,8 @@ #ifndef FMT_USE_NONTYPE_TEMPLATE_ARGS # if defined(__cpp_nontype_template_args) && \ ((FMT_GCC_VERSION >= 903 && FMT_CPLUSPLUS >= 201709L) || \ - __cpp_nontype_template_args >= 201911L) + __cpp_nontype_template_args >= 201911L) && \ + !defined(__NVCOMPILER) # define FMT_USE_NONTYPE_TEMPLATE_ARGS 1 # else # define FMT_USE_NONTYPE_TEMPLATE_ARGS 0 @@ -408,7 +412,7 @@ template auto convert_for_visit(T) -> monostate { return {}; } template FMT_CONSTEXPR auto to_unsigned(Int value) -> typename std::make_unsigned::type { - FMT_ASSERT(value >= 0, "negative value"); + FMT_ASSERT(std::is_unsigned::value || value >= 0, "negative value"); return static_cast::type>(value); } @@ -713,8 +717,8 @@ class basic_format_parse_context : private ErrorHandler { next_arg_id_ = -1; do_check_arg_id(id); } - FMT_CONSTEXPR void check_arg_id(basic_string_view) {} + FMT_CONSTEXPR void check_dynamic_spec(int arg_id); FMT_CONSTEXPR void on_error(const char* message) { ErrorHandler::on_error(message); @@ -741,7 +745,8 @@ class compile_parse_context ErrorHandler eh = {}, int next_arg_id = 0) : base(format_str, eh, next_arg_id), num_args_(num_args), types_(types) {} - constexpr int num_args() const { return num_args_; } + constexpr auto num_args() const -> int { return num_args_; } + constexpr auto arg_type(int id) const -> type { return types_[id]; } FMT_CONSTEXPR auto next_arg_id() -> int { int id = base::next_arg_id(); @@ -754,6 +759,11 @@ class compile_parse_context if (id >= num_args_) this->on_error("argument not found"); } using base::check_arg_id; + + FMT_CONSTEXPR void check_dynamic_spec(int arg_id) { + if (arg_id < num_args_ && types_ && !is_integral_type(types_[arg_id])) + this->on_error("width/precision is not integer"); + } }; FMT_END_DETAIL_NAMESPACE @@ -769,6 +779,15 @@ basic_format_parse_context::do_check_arg_id(int id) { } } +template +FMT_CONSTEXPR void +basic_format_parse_context::check_dynamic_spec(int arg_id) { + if (detail::is_constant_evaluated()) { + using context = detail::compile_parse_context; + static_cast(this)->check_dynamic_spec(arg_id); + } +} + template class basic_format_arg; template class basic_format_args; template class dynamic_format_arg_store; @@ -923,11 +942,11 @@ template class buffer { /** Appends data to the end of the buffer. */ template void append(const U* begin, const U* end); - template FMT_CONSTEXPR auto operator[](I index) -> T& { + template FMT_CONSTEXPR auto operator[](Idx index) -> T& { return ptr_[index]; } - template - FMT_CONSTEXPR auto operator[](I index) const -> const T& { + template + FMT_CONSTEXPR auto operator[](Idx index) const -> const T& { return ptr_[index]; } }; @@ -1655,6 +1674,11 @@ auto copy_str(InputIt begin, InputIt end, appender out) -> appender { return out; } +template +FMT_CONSTEXPR auto copy_str(R&& rng, OutputIt out) -> OutputIt { + return detail::copy_str(rng.begin(), rng.end(), out); +} + #if FMT_GCC_VERSION && FMT_GCC_VERSION < 500 // A workaround for gcc 4.8 to make void_t work in a SFINAE context. template struct void_t_impl { using type = void; }; @@ -1714,7 +1738,7 @@ constexpr auto encode_types() -> unsigned long long { template FMT_CONSTEXPR FMT_INLINE auto make_value(T&& val) -> value { - const auto& arg = arg_mapper().map(std::forward(val)); + const auto& arg = arg_mapper().map(FMT_FORWARD(val)); constexpr bool formattable_char = !std::is_same::value; @@ -1881,7 +1905,7 @@ class format_arg_store data_{detail::make_arg< is_packed, Context, detail::mapped_type_constant, Context>::value>( - std::forward(args))...} { + FMT_FORWARD(args))...} { detail::init_named_args(data_.named_args(), 0, 0, args...); } }; @@ -1897,7 +1921,7 @@ class format_arg_store template constexpr auto make_format_args(Args&&... args) -> format_arg_store...> { - return {std::forward(args)...}; + return {FMT_FORWARD(args)...}; } /** @@ -2246,11 +2270,14 @@ class dynamic_specs_handler FMT_CONSTEXPR auto make_arg_ref(int arg_id) -> arg_ref_type { context_.check_arg_id(arg_id); + context_.check_dynamic_spec(arg_id); return arg_ref_type(arg_id); } FMT_CONSTEXPR auto make_arg_ref(auto_id) -> arg_ref_type { - return arg_ref_type(context_.next_arg_id()); + int arg_id = context_.next_arg_id(); + context_.check_dynamic_spec(arg_id); + return arg_ref_type(arg_id); } FMT_CONSTEXPR auto make_arg_ref(basic_string_view arg_id) @@ -2276,12 +2303,15 @@ constexpr auto to_ascii(Char c) -> underlying_t { return c; } +FMT_CONSTEXPR inline auto code_point_length_impl(char c) -> int { + return "\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\0\0\0\0\0\0\0\0\2\2\2\2\3\3\4" + [static_cast(c) >> 3]; +} + template FMT_CONSTEXPR auto code_point_length(const Char* begin) -> int { if (const_check(sizeof(Char) != 1)) return 1; - auto lengths = - "\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\1\0\0\0\0\0\0\0\0\2\2\2\2\3\3\4"; - int len = lengths[static_cast(*begin) >> 3]; + int len = code_point_length_impl(static_cast(*begin)); // Compute the pointer to the next character early so that the next // iteration can start working on the next character. Neither Clang @@ -2809,7 +2839,8 @@ FMT_CONSTEXPR auto parse_float_type_spec(const basic_format_specs& specs, template FMT_CONSTEXPR auto check_cstring_type_spec(presentation_type type, ErrorHandler&& eh = {}) -> bool { - if (type == presentation_type::none || type == presentation_type::string) + if (type == presentation_type::none || type == presentation_type::string || + type == presentation_type::debug) return true; if (type != presentation_type::pointer) eh.on_error("invalid type specifier"); return false; @@ -2927,7 +2958,10 @@ class format_string_checker { basic_string_view format_str, ErrorHandler eh) : context_(format_str, num_args, types_, eh), parse_funcs_{&parse_format_specs...}, - types_{type_constant::value...} {} + types_{ + mapped_type_constant>::value...} { + } FMT_CONSTEXPR void on_text(const Char*, const Char*) {} @@ -3071,6 +3105,15 @@ struct formatter::value, + enable_if_t<(U == detail::type::string_type || + U == detail::type::cstring_type || + U == detail::type::char_type), + int> = 0> + FMT_CONSTEXPR void set_debug_format() { + specs_.type = presentation_type::debug; + } + template FMT_CONSTEXPR auto format(const T& val, FormatContext& ctx) const -> decltype(ctx.out()); @@ -3133,7 +3176,7 @@ template class basic_format_string { #if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 // Workaround broken conversion on older gcc. template using format_string = string_view; -inline auto runtime(string_view s) -> basic_string_view { return s; } +inline auto runtime(string_view s) -> string_view { return s; } #else template using format_string = basic_format_string...>; diff --git a/src/fmt/format-inl.h b/src/fmt/format-inl.h index f44df01c5d..22b1ec8df0 100644 --- a/src/fmt/format-inl.h +++ b/src/fmt/format-inl.h @@ -1337,7 +1337,7 @@ template decimal_fp to_decimal(T x) noexcept { if (r < deltai) { // Exclude the right endpoint if necessary. - if (r == 0 && z_mul.is_integer && !include_right_endpoint) { + if (r == 0 && (z_mul.is_integer & !include_right_endpoint)) { --ret_value.significand; r = float_info::big_divisor; goto small_divisor_case_label; @@ -1346,26 +1346,11 @@ template decimal_fp to_decimal(T x) noexcept { goto small_divisor_case_label; } else { // r == deltai; compare fractional parts. - const carrier_uint two_fl = two_fc - 1; + const typename cache_accessor::compute_mul_parity_result x_mul = + cache_accessor::compute_mul_parity(two_fc - 1, cache, beta); - if (!include_left_endpoint || - exponent < float_info::case_fc_pm_half_lower_threshold || - exponent > float_info::divisibility_check_by_5_threshold) { - // If the left endpoint is not included, the condition for - // success is z^(f) < delta^(f) (odd parity). - // Otherwise, the inequalities on exponent ensure that - // x is not an integer, so if z^(f) >= delta^(f) (even parity), we in fact - // have strict inequality. - if (!cache_accessor::compute_mul_parity(two_fl, cache, beta).parity) { - goto small_divisor_case_label; - } - } else { - const typename cache_accessor::compute_mul_parity_result x_mul = - cache_accessor::compute_mul_parity(two_fl, cache, beta); - if (!x_mul.parity && !x_mul.is_integer) { - goto small_divisor_case_label; - } - } + if (!(x_mul.parity | (x_mul.is_integer & include_left_endpoint))) + goto small_divisor_case_label; } ret_value.exponent = minus_k + float_info::kappa + 1; @@ -1404,7 +1389,7 @@ small_divisor_case_label: // or equivalently, when y is an integer. if (y_mul.parity != approx_y_parity) --ret_value.significand; - else if (y_mul.is_integer && ret_value.significand % 2 != 0) + else if (y_mul.is_integer & (ret_value.significand % 2 != 0)) --ret_value.significand; return ret_value; } @@ -1488,17 +1473,13 @@ FMT_FUNC std::string vformat(string_view fmt, format_args args) { return to_string(buffer); } -#ifdef _WIN32 namespace detail { +#ifdef _WIN32 using dword = conditional_t; extern "C" __declspec(dllimport) int __stdcall WriteConsoleW( // void*, const void*, dword, dword*, void*); -} // namespace detail -#endif -namespace detail { -FMT_FUNC void print(std::FILE* f, string_view text) { -#ifdef _WIN32 +FMT_FUNC bool write_console(std::FILE* f, string_view text) { auto fd = _fileno(f); if (_isatty(fd)) { detail::utf8_to_utf16 u16(string_view(text.data(), text.size())); @@ -1506,11 +1487,20 @@ FMT_FUNC void print(std::FILE* f, string_view text) { if (detail::WriteConsoleW(reinterpret_cast(_get_osfhandle(fd)), u16.c_str(), static_cast(u16.size()), &written, nullptr)) { - return; + return true; } - // Fallback to fwrite on failure. It can happen if the output has been - // redirected to NUL. } + // We return false if the file descriptor was not TTY, or it was but + // SetConsoleW failed which can happen if the output has been redirected to + // NUL. In both cases when we return false, we should attempt to do regular + // write via fwrite or std::ostream::write. + return false; +} +#endif + +FMT_FUNC void print(std::FILE* f, string_view text) { +#ifdef _WIN32 + if (write_console(f, text)) return; #endif detail::fwrite_fully(text.data(), 1, text.size(), f); } diff --git a/src/fmt/format.h b/src/fmt/format.h index 5483e00676..49b7fb6d3f 100644 --- a/src/fmt/format.h +++ b/src/fmt/format.h @@ -249,6 +249,18 @@ FMT_CONSTEXPR inline void abort_fuzzing_if(bool condition) { #endif } +template struct string_literal { + static constexpr CharT value[sizeof...(C)] = {C...}; + constexpr operator basic_string_view() const { + return {value, sizeof...(C)}; + } +}; + +#if FMT_CPLUSPLUS < 201703L +template +constexpr CharT string_literal::value[sizeof...(C)]; +#endif + template class formatbuf : public Streambuf { private: using char_type = typename Streambuf::char_type; @@ -287,7 +299,8 @@ FMT_CONSTEXPR20 auto bit_cast(const From& from) -> To { if (is_constant_evaluated()) return std::bit_cast(from); #endif auto to = To(); - std::memcpy(&to, &from, sizeof(to)); + // The cast suppresses a bogus -Wclass-memaccess on GCC. + std::memcpy(static_cast(&to), &from, sizeof(to)); return to; } @@ -366,10 +379,12 @@ class uint128_fallback { } FMT_CONSTEXPR auto operator>>(int shift) const -> uint128_fallback { if (shift == 64) return {0, hi_}; + if (shift > 64) return uint128_fallback(0, hi_) >> (shift - 64); return {hi_ >> shift, (hi_ << (64 - shift)) | (lo_ >> shift)}; } FMT_CONSTEXPR auto operator<<(int shift) const -> uint128_fallback { if (shift == 64) return {lo_, 0}; + if (shift > 64) return uint128_fallback(lo_, 0) << (shift - 64); return {hi_ << shift | (lo_ >> (64 - shift)), (lo_ << shift)}; } FMT_CONSTEXPR auto operator>>=(int shift) -> uint128_fallback& { @@ -592,19 +607,23 @@ FMT_CONSTEXPR inline auto utf8_decode(const char* s, uint32_t* c, int* e) constexpr const int shiftc[] = {0, 18, 12, 6, 0}; constexpr const int shifte[] = {0, 6, 4, 2, 0}; - int len = code_point_length(s); - const char* next = s + len; + int len = code_point_length_impl(*s); + // Compute the pointer to the next character early so that the next + // iteration can start working on the next character. Neither Clang + // nor GCC figure out this reordering on their own. + const char* next = s + len + !len; + + using uchar = unsigned char; // Assume a four-byte character and load four bytes. Unused bits are // shifted out. - *c = uint32_t(s[0] & masks[len]) << 18; - *c |= uint32_t(s[1] & 0x3f) << 12; - *c |= uint32_t(s[2] & 0x3f) << 6; - *c |= uint32_t(s[3] & 0x3f) << 0; + *c = uint32_t(uchar(s[0]) & masks[len]) << 18; + *c |= uint32_t(uchar(s[1]) & 0x3f) << 12; + *c |= uint32_t(uchar(s[2]) & 0x3f) << 6; + *c |= uint32_t(uchar(s[3]) & 0x3f) << 0; *c >>= shiftc[len]; // Accumulate the various error conditions. - using uchar = unsigned char; *e = (*c < mins[len]) << 6; // non-canonical encoding *e |= ((*c >> 11) == 0x1b) << 7; // surrogate half? *e |= (*c > 0x10FFFF) << 8; // out of range? @@ -628,8 +647,8 @@ FMT_CONSTEXPR void for_each_codepoint(string_view s, F f) { auto error = 0; auto end = utf8_decode(buf_ptr, &cp, &error); bool result = f(error ? invalid_code_point : cp, - string_view(ptr, to_unsigned(end - buf_ptr))); - return result ? end : nullptr; + string_view(ptr, error ? 1 : to_unsigned(end - buf_ptr))); + return result ? (error ? buf_ptr + 1 : end) : nullptr; }; auto p = s.data(); const size_t block_size = 4; // utf8_decode always reads blocks of 4 chars. @@ -919,8 +938,11 @@ struct is_contiguous> : std::true_type { }; namespace detail { +#ifdef _WIN32 +FMT_API bool write_console(std::FILE* f, string_view text); +#endif FMT_API void print(std::FILE*, string_view); -} +} // namespace detail /** A formatting error such as invalid format string. */ FMT_CLASS_API @@ -1213,7 +1235,7 @@ FMT_CONSTEXPR20 auto format_decimal(Char* out, UInt value, int size) template >::value)> -inline auto format_decimal(Iterator out, UInt value, int size) +FMT_CONSTEXPR inline auto format_decimal(Iterator out, UInt value, int size) -> format_decimal_result { // Buffer is large enough to hold all digits (digits10 + 1). Char buffer[digits10() + 1]; @@ -1274,8 +1296,6 @@ template <> struct float_info { static const int small_divisor = 10; static const int min_k = -31; static const int max_k = 46; - static const int divisibility_check_by_5_threshold = 39; - static const int case_fc_pm_half_lower_threshold = -1; static const int shorter_interval_tie_lower_threshold = -35; static const int shorter_interval_tie_upper_threshold = -35; }; @@ -1288,8 +1308,6 @@ template <> struct float_info { static const int small_divisor = 100; static const int min_k = -292; static const int max_k = 326; - static const int divisibility_check_by_5_threshold = 86; - static const int case_fc_pm_half_lower_threshold = -2; static const int shorter_interval_tie_lower_threshold = -77; static const int shorter_interval_tie_upper_threshold = -77; }; @@ -1543,7 +1561,10 @@ FMT_CONSTEXPR inline fp get_cached_power(int min_exponent, const int dec_exp_step = 8; index = (index - first_dec_exp - 1) / dec_exp_step + 1; pow10_exponent = first_dec_exp + index * dec_exp_step; - return {data::pow10_significands[index], data::pow10_exponents[index]}; + // Using *(x + index) instead of x[index] avoids an issue with some compilers + // using the EDG frontend (e.g. nvhpc/22.3 in C++17 mode). + return {*(data::pow10_significands + index), + *(data::pow10_exponents + index)}; } #ifndef _MSC_VER @@ -1604,7 +1625,9 @@ auto snprintf_float(T value, int precision, float_specs specs, template using convert_float_result = - conditional_t::value || sizeof(T) == sizeof(double), + conditional_t::value || + std::numeric_limits::digits == + std::numeric_limits::digits, double, T>; template @@ -1724,18 +1747,18 @@ inline auto find_escape(const char* begin, const char* end) return result; } -#define FMT_STRING_IMPL(s, base, explicit) \ - [] { \ - /* Use the hidden visibility as a workaround for a GCC bug (#1973). */ \ - /* Use a macro-like name to avoid shadowing warnings. */ \ - struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base { \ - using char_type = fmt::remove_cvref_t; \ - FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit \ - operator fmt::basic_string_view() const { \ - return fmt::detail_exported::compile_string_to_view(s); \ - } \ - }; \ - return FMT_COMPILE_STRING(); \ +#define FMT_STRING_IMPL(s, base, explicit) \ + [] { \ + /* Use the hidden visibility as a workaround for a GCC bug (#1973). */ \ + /* Use a macro-like name to avoid shadowing warnings. */ \ + struct FMT_GCC_VISIBILITY_HIDDEN FMT_COMPILE_STRING : base { \ + using char_type FMT_MAYBE_UNUSED = fmt::remove_cvref_t; \ + FMT_MAYBE_UNUSED FMT_CONSTEXPR explicit \ + operator fmt::basic_string_view() const { \ + return fmt::detail_exported::compile_string_to_view(s); \ + } \ + }; \ + return FMT_COMPILE_STRING(); \ }() /** @@ -1981,7 +2004,10 @@ auto write_int_localized(OutputIt out, UInt value, unsigned prefix, grouping.count_separators(num_digits)); return write_padded( out, specs, size, size, [&](reserve_iterator it) { - if (prefix != 0) *it++ = static_cast(prefix); + if (prefix != 0) { + char sign = static_cast(prefix); + *it++ = static_cast(sign); + } return grouping.apply(it, string_view(digits, to_unsigned(num_digits))); }); } @@ -2123,29 +2149,30 @@ class counting_iterator { FMT_UNCHECKED_ITERATOR(counting_iterator); struct value_type { - template void operator=(const T&) {} + template FMT_CONSTEXPR void operator=(const T&) {} }; - counting_iterator() : count_(0) {} + FMT_CONSTEXPR counting_iterator() : count_(0) {} - size_t count() const { return count_; } + FMT_CONSTEXPR size_t count() const { return count_; } - counting_iterator& operator++() { + FMT_CONSTEXPR counting_iterator& operator++() { ++count_; return *this; } - counting_iterator operator++(int) { + FMT_CONSTEXPR counting_iterator operator++(int) { auto it = *this; ++*this; return it; } - friend counting_iterator operator+(counting_iterator it, difference_type n) { + FMT_CONSTEXPR friend counting_iterator operator+(counting_iterator it, + difference_type n) { it.count_ += static_cast(n); return it; } - value_type operator*() const { return {}; } + FMT_CONSTEXPR value_type operator*() const { return {}; } }; template @@ -2991,7 +3018,7 @@ FMT_CONSTEXPR20 inline void format_dragon(basic_fp value, upper = &upper_store; } } - bool even = (value.f & 1) == 0; + int even = static_cast((value.f & 1) == 0); if (!upper) upper = &lower; if ((flags & dragon::fixup) != 0) { if (add_compare(numerator, *upper, denominator) + even <= 0) { diff --git a/src/fmt/ostream.h b/src/fmt/ostream.h index 394d947c56..c3cdd4a61b 100644 --- a/src/fmt/ostream.h +++ b/src/fmt/ostream.h @@ -10,6 +10,12 @@ #include #include +#if defined(_WIN32) && defined(__GLIBCXX__) +# include +# include +#elif defined(_WIN32) && defined(_LIBCPP_VERSION) +# include <__std_stream> +#endif #include "format.h" @@ -51,43 +57,50 @@ struct is_streamable< (std::is_convertible::value && !std::is_enum::value)>> : std::false_type {}; -template FILE* get_file(std::basic_filebuf&) { - return nullptr; -} - -struct dummy_filebuf { - FILE* _Myfile; -}; -template struct ms_filebuf { - using type = dummy_filebuf; -}; -template struct ms_filebuf { - using type = T; -}; -using filebuf_type = ms_filebuf::type; - -FILE* get_file(filebuf_type& buf); - // Generate a unique explicit instantion in every translation unit using a tag // type in an anonymous namespace. namespace { -struct filebuf_access_tag {}; +struct file_access_tag {}; } // namespace -template -class filebuf_access { - friend FILE* get_file(filebuf_type& buf) { return buf.*file; } +template +class file_access { + friend auto get_file(BufType& obj) -> FILE* { return obj.*FileMemberPtr; } }; -template class filebuf_access; -inline bool write(std::filebuf& buf, fmt::string_view data) { - FILE* f = get_file(buf); - if (!f) return false; - print(f, data); - return true; +#if FMT_MSC_VERSION +template class file_access; +auto get_file(std::filebuf&) -> FILE*; +#elif defined(_WIN32) && defined(_LIBCPP_VERSION) +template class file_access, + &std::__stdoutbuf::__file_>; +auto get_file(std::__stdoutbuf&) -> FILE*; +#endif + +inline bool write_ostream_unicode(std::ostream& os, fmt::string_view data) { +#if FMT_MSC_VERSION + if (auto* buf = dynamic_cast(os.rdbuf())) + if (FILE* f = get_file(*buf)) return write_console(f, data); +#elif defined(_WIN32) && defined(__GLIBCXX__) + auto* rdbuf = os.rdbuf(); + FILE* c_file; + if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_sync_filebuf*>(rdbuf)) + c_file = fbuf->file(); + else if (auto* fbuf = dynamic_cast<__gnu_cxx::stdio_filebuf*>(rdbuf)) + c_file = fbuf->file(); + else + return false; + if (c_file) return write_console(c_file, data); +#elif defined(_WIN32) && defined(_LIBCPP_VERSION) + if (auto* buf = dynamic_cast*>(os.rdbuf())) + if (FILE* f = get_file(*buf)) return write_console(f, data); +#else + ignore_unused(os, data); +#endif + return false; } -inline bool write(std::wfilebuf&, fmt::basic_string_view) { +inline bool write_ostream_unicode(std::wostream&, + fmt::basic_string_view) { return false; } @@ -95,10 +108,6 @@ inline bool write(std::wfilebuf&, fmt::basic_string_view) { // It is a separate function rather than a part of vprint to simplify testing. template void write_buffer(std::basic_ostream& os, buffer& buf) { - if (const_check(FMT_MSC_VERSION)) { - auto filebuf = dynamic_cast*>(os.rdbuf()); - if (filebuf && write(*filebuf, {buf.data(), buf.size()})) return; - } const Char* buf_data = buf.data(); using unsigned_streamsize = std::make_unsigned::type; unsigned_streamsize size = buf.size(); @@ -130,6 +139,8 @@ template struct streamed_view { const T& value; }; // Formats an object of type T that has an overloaded ostream operator<<. template struct basic_ostream_formatter : formatter, Char> { + void set_debug_format() = delete; + template auto format(const T& value, basic_format_context& ctx) const -> OutputIt { @@ -142,12 +153,13 @@ struct basic_ostream_formatter : formatter, Char> { using ostream_formatter = basic_ostream_formatter; -template -struct formatter> : ostream_formatter { +template +struct formatter, Char> + : basic_ostream_formatter { template auto format(detail::streamed_view view, - basic_format_context& ctx) const -> OutputIt { - return ostream_formatter::format(view.value, ctx); + basic_format_context& ctx) const -> OutputIt { + return basic_ostream_formatter::format(view.value, ctx); } }; @@ -175,6 +187,13 @@ struct fallback_formatter::value>> using basic_ostream_formatter::format; }; +inline void vprint_directly(std::ostream& os, string_view format_str, + format_args args) { + auto buffer = memory_buffer(); + detail::vformat_to(buffer, format_str, args); + detail::write_buffer(os, buffer); +} + } // namespace detail FMT_MODULE_EXPORT template @@ -183,6 +202,7 @@ void vprint(std::basic_ostream& os, basic_format_args>> args) { auto buffer = basic_memory_buffer(); detail::vformat_to(buffer, format_str, args); + if (detail::write_ostream_unicode(os, {buffer.data(), buffer.size()})) return; detail::write_buffer(os, buffer); } @@ -197,7 +217,11 @@ void vprint(std::basic_ostream& os, */ FMT_MODULE_EXPORT template void print(std::ostream& os, format_string fmt, T&&... args) { - vprint(os, fmt, fmt::make_format_args(args...)); + const auto& vargs = fmt::make_format_args(args...); + if (detail::is_utf8()) + vprint(os, fmt, vargs); + else + detail::vprint_directly(os, fmt, vargs); } FMT_MODULE_EXPORT diff --git a/src/fmt/ranges.h b/src/fmt/ranges.h index 10429fc8ed..dea7d60dd6 100644 --- a/src/fmt/ranges.h +++ b/src/fmt/ranges.h @@ -270,8 +270,8 @@ template using uncvref_type = remove_cvref_t>; template -using uncvref_first_type = remove_cvref_t< - decltype(std::declval>().first)>; +using uncvref_first_type = + remove_cvref_t>().first)>; template using uncvref_second_type = remove_cvref_t< @@ -326,18 +326,37 @@ struct formatter::value && fmt::is_tuple_formattable::value>> { private: + basic_string_view separator_ = detail::string_literal{}; + basic_string_view opening_bracket_ = + detail::string_literal{}; + basic_string_view closing_bracket_ = + detail::string_literal{}; + // C++11 generic lambda for format(). template struct format_each { template void operator()(const T& v) { - if (i > 0) out = detail::write_delimiter(out); + if (i > 0) out = detail::copy_str(separator, out); out = detail::write_range_entry(out, v); ++i; } int i; typename FormatContext::iterator& out; + basic_string_view separator; }; public: + FMT_CONSTEXPR formatter() {} + + FMT_CONSTEXPR void set_separator(basic_string_view sep) { + separator_ = sep; + } + + FMT_CONSTEXPR void set_brackets(basic_string_view open, + basic_string_view close) { + opening_bracket_ = open; + closing_bracket_ = close; + } + template FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { return ctx.begin(); @@ -347,9 +366,9 @@ struct formatter decltype(ctx.out()) { auto out = ctx.out(); - *out++ = '('; - detail::for_each(values, format_each{0, out}); - *out++ = ')'; + out = detail::copy_str(opening_bracket_, out); + detail::for_each(values, format_each{0, out, separator_}); + out = detail::copy_str(closing_bracket_, out); return out; } }; @@ -357,9 +376,8 @@ struct formatter struct is_range { static constexpr const bool value = detail::is_range_::value && !detail::is_std_string_like::value && - !detail::is_map::value && !std::is_convertible>::value && - !std::is_constructible, T>::value; + !std::is_convertible>::value; }; namespace detail { @@ -390,40 +408,88 @@ using range_formatter_type = conditional_t< template using maybe_const_range = conditional_t::value, const R, R>; + +// Workaround a bug in MSVC 2015 and earlier. +#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910 +template +struct is_formattable_delayed + : disjunction< + is_formattable>, Char>, + has_fallback_formatter>, Char>> {}; +#endif + } // namespace detail -template -struct formatter< - R, Char, - enable_if_t< - conjunction -// Workaround a bug in MSVC 2017 and earlier. -#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920 - , - disjunction< - is_formattable>, - Char>, - detail::has_fallback_formatter< - detail::uncvref_type>, Char> - > -#endif - >::value - >> { +template +struct range_formatter; - using range_type = detail::maybe_const_range; - using formatter_type = - detail::range_formatter_type>; - formatter_type underlying_; +template +struct range_formatter< + T, Char, + enable_if_t>, + disjunction, + detail::has_fallback_formatter>>::value>> { + private: + detail::range_formatter_type underlying_; bool custom_specs_ = false; + basic_string_view separator_ = detail::string_literal{}; + basic_string_view opening_bracket_ = + detail::string_literal{}; + basic_string_view closing_bracket_ = + detail::string_literal{}; + + template + FMT_CONSTEXPR static auto maybe_set_debug_format(U& u, int) + -> decltype(u.set_debug_format()) { + u.set_debug_format(); + } + + template + FMT_CONSTEXPR static void maybe_set_debug_format(U&, ...) {} + + FMT_CONSTEXPR void maybe_set_debug_format() { + maybe_set_debug_format(underlying_, 0); + } + + public: + FMT_CONSTEXPR range_formatter() {} + + FMT_CONSTEXPR auto underlying() -> detail::range_formatter_type& { + return underlying_; + } + + FMT_CONSTEXPR void set_separator(basic_string_view sep) { + separator_ = sep; + } + + FMT_CONSTEXPR void set_brackets(basic_string_view open, + basic_string_view close) { + opening_bracket_ = open; + closing_bracket_ = close; + } template FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { auto it = ctx.begin(); auto end = ctx.end(); - if (it == end || *it == '}') return it; + if (it == end || *it == '}') { + maybe_set_debug_format(); + return it; + } + + if (*it == 'n') { + set_brackets({}, {}); + ++it; + } + + if (*it == '}') { + maybe_set_debug_format(); + return it; + } if (*it != ':') - FMT_THROW(format_error("no top-level range formatters supported")); + FMT_THROW(format_error("no other top-level range formatters supported")); custom_specs_ = true; ++it; @@ -431,75 +497,100 @@ struct formatter< return underlying_.parse(ctx); } - template - auto format(range_type& range, FormatContext& ctx) const - -> decltype(ctx.out()) { - Char prefix = detail::is_set::value ? '{' : '['; - Char postfix = detail::is_set::value ? '}' : ']'; + template + auto format(R&& range, FormatContext& ctx) const -> decltype(ctx.out()) { detail::range_mapper> mapper; auto out = ctx.out(); - *out++ = prefix; + out = detail::copy_str(opening_bracket_, out); int i = 0; auto it = detail::range_begin(range); auto end = detail::range_end(range); for (; it != end; ++it) { - if (i > 0) out = detail::write_delimiter(out); - if (custom_specs_) { - ctx.advance_to(out); - out = underlying_.format(mapper.map(*it), ctx); - } else { - out = detail::write_range_entry(out, *it); - } + if (i > 0) out = detail::copy_str(separator_, out); + ; + ctx.advance_to(out); + out = underlying_.format(mapper.map(*it), ctx); ++i; } - *out++ = postfix; + out = detail::copy_str(closing_bracket_, out); return out; } }; -template -struct formatter< - T, Char, - enable_if_t -// Workaround a bug in MSVC 2017 and earlier. -#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920 - , - disjunction< - is_formattable, Char>, - detail::has_fallback_formatter, Char> - >, - disjunction< - is_formattable, Char>, - detail::has_fallback_formatter, Char> - > -#endif - >::value - >> { - template - FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { - return ctx.begin(); +enum class range_format { disabled, map, set, sequence, string, debug_string }; + +namespace detail { +template struct range_format_kind_ { + static constexpr auto value = std::is_same, T>::value + ? range_format::disabled + : is_map::value ? range_format::map + : is_set::value ? range_format::set + : range_format::sequence; +}; + +template +struct range_default_formatter; + +template +using range_format_constant = std::integral_constant; + +template +struct range_default_formatter< + K, R, Char, + enable_if_t<(K == range_format::sequence || K == range_format::map || + K == range_format::set)>> { + using range_type = detail::maybe_const_range; + range_formatter, Char> underlying_; + + FMT_CONSTEXPR range_default_formatter() { init(range_format_constant()); } + + FMT_CONSTEXPR void init(range_format_constant) { + underlying_.set_brackets(detail::string_literal{}, + detail::string_literal{}); } - template < - typename FormatContext, typename U, - FMT_ENABLE_IF( - std::is_same::value, - const T, T>>::value)> - auto format(U& map, FormatContext& ctx) const -> decltype(ctx.out()) { - auto out = ctx.out(); - *out++ = '{'; - int i = 0; - for (const auto& item : map) { - if (i > 0) out = detail::write_delimiter(out); - out = detail::write_range_entry(out, item.first); - *out++ = ':'; - *out++ = ' '; - out = detail::write_range_entry(out, item.second); - ++i; - } - *out++ = '}'; - return out; + FMT_CONSTEXPR void init(range_format_constant) { + underlying_.set_brackets(detail::string_literal{}, + detail::string_literal{}); + underlying_.underlying().set_brackets({}, {}); + underlying_.underlying().set_separator( + detail::string_literal{}); } + + FMT_CONSTEXPR void init(range_format_constant) {} + + template + FMT_CONSTEXPR auto parse(ParseContext& ctx) -> decltype(ctx.begin()) { + return underlying_.parse(ctx); + } + + template + auto format(range_type& range, FormatContext& ctx) const + -> decltype(ctx.out()) { + return underlying_.format(range, ctx); + } +}; +} // namespace detail + +template +struct range_format_kind + : conditional_t< + is_range::value, detail::range_format_kind_, + std::integral_constant> {}; + +template +struct formatter< + R, Char, + enable_if_t::value != + range_format::disabled> +// Workaround a bug in MSVC 2015 and earlier. +#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1910 + , + detail::is_formattable_delayed +#endif + >::value>> + : detail::range_default_formatter::value, R, + Char> { }; template struct tuple_join_view : detail::view { diff --git a/src/fmt/std.h b/src/fmt/std.h index 227f484112..41d2b2838b 100644 --- a/src/fmt/std.h +++ b/src/fmt/std.h @@ -57,10 +57,6 @@ inline void write_escaped_path( } // namespace detail -#if !FMT_MSC_VERSION || FMT_MSC_VERSION >= 1920 -// For MSVC 2017 and earlier using the partial specialization -// would cause an ambiguity error, therefore we provide it only -// conditionally. template struct formatter : formatter> { @@ -73,7 +69,6 @@ struct formatter basic_string_view(quoted.data(), quoted.size()), ctx); } }; -#endif FMT_END_NAMESPACE #endif diff --git a/src/fmt/xchar.h b/src/fmt/xchar.h index 2865b76efc..3b5bc15ca0 100644 --- a/src/fmt/xchar.h +++ b/src/fmt/xchar.h @@ -9,7 +9,6 @@ #define FMT_XCHAR_H_ #include -#include #include "format.h" @@ -30,9 +29,11 @@ using wmemory_buffer = basic_memory_buffer; #if FMT_GCC_VERSION && FMT_GCC_VERSION < 409 // Workaround broken conversion on older gcc. template using wformat_string = wstring_view; +inline auto runtime(wstring_view s) -> wstring_view { return s; } #else template using wformat_string = basic_format_string...>; +inline auto runtime(wstring_view s) -> basic_runtime { return {{s}}; } #endif template <> struct is_char : std::true_type {}; @@ -82,20 +83,16 @@ auto vformat(basic_string_view format_str, return to_string(buffer); } -#if !FMT_GCC_VERSION || FMT_GCC_VERSION >= 409 -template -using wformat_string = basic_format_string...>; -#endif - template auto format(wformat_string fmt, T&&... args) -> std::wstring { - return vformat(fmt, fmt::make_wformat_args(args...)); + return vformat(fmt::wstring_view(fmt), fmt::make_wformat_args(args...)); } // Pass char_t as a default template parameter instead of using // std::basic_string> to reduce the symbol size. template , - FMT_ENABLE_IF(!std::is_same::value)> + FMT_ENABLE_IF(!std::is_same::value && + !std::is_same::value)> auto format(const S& format_str, Args&&... args) -> std::basic_string { return vformat(detail::to_string_view(format_str), fmt::make_format_args>(args...)); diff --git a/src/info.cpp b/src/info.cpp index dc59bdadee..a93c57780e 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -402,7 +402,7 @@ void Info::command(int narg, char **arg) if (flags & SYSTEM) { fputs("\nSystem information:\n",out); fmt::print(out,"Units = {}\n", update->unit_style); - fmt::print(out,"Atom style = {}\n", atom->atom_style); + fmt::print(out,"Atom style = {}\n", atom->get_style()); fmt::print(out,"Atom map = {}\n", mapstyles[atom->map_style]); if (atom->molecular != Atom::ATOMIC) { const char *msg; diff --git a/src/input.cpp b/src/input.cpp index 2979503d30..ef125d3145 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -860,7 +860,7 @@ int Input::execute_command() void Input::clear() { - if (narg > 0) error->all(FLERR,"Illegal clear command"); + if (narg > 0) error->all(FLERR,"Illegal clear command: unexpected arguments but found {}", narg); lmp->destroy(); lmp->create(); lmp->post_create(); @@ -870,7 +870,7 @@ void Input::clear() void Input::echo() { - if (narg != 1) error->all(FLERR,"Illegal echo command"); + if (narg != 1) error->all(FLERR,"Illegal echo command: expected 1 argument but found {}", narg); if (strcmp(arg[0],"none") == 0) { echo_screen = 0; @@ -884,14 +884,14 @@ void Input::echo() } else if (strcmp(arg[0],"both") == 0) { echo_screen = 1; echo_log = 1; - } else error->all(FLERR,"Illegal echo command"); + } else error->all(FLERR,"Unknown echo keyword: {}", arg[0]); } /* ---------------------------------------------------------------------- */ void Input::ifthenelse() { - if (narg < 3) error->all(FLERR,"Illegal if command"); + if (narg < 3) utils::missing_cmd_args(FLERR, "if", error); // substitute for variables in Boolean expression for "if" // in case expression was enclosed in quotes @@ -908,7 +908,7 @@ void Input::ifthenelse() // bound "then" commands - if (strcmp(arg[1],"then") != 0) error->all(FLERR,"Illegal if command"); + if (strcmp(arg[1],"then") != 0) error->all(FLERR,"Illegal if command: expected \"then\" but found \"{}\"", arg[1]); int first = 2; int iarg = first; @@ -923,13 +923,13 @@ void Input::ifthenelse() if (btest != 0.0) { int ncommands = last-first + 1; - if (ncommands <= 0) error->all(FLERR,"Illegal if command"); + if (ncommands <= 0) utils::missing_cmd_args(FLERR, "if then", error); auto commands = new char*[ncommands]; ncommands = 0; for (int i = first; i <= last; i++) { n = strlen(arg[i]) + 1; - if (n == 1) error->all(FLERR,"Illegal if command"); + if (n == 1) error->all(FLERR,"Illegal if then command: execute command is empty"); commands[ncommands] = new char[n]; strcpy(commands[ncommands],arg[i]); ncommands++; @@ -954,7 +954,7 @@ void Input::ifthenelse() // bound and execute "elif" or "else" commands while (iarg != narg) { - if (iarg+2 > narg) error->all(FLERR,"Illegal if command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "if then", error); if (strcmp(arg[iarg],"elif") == 0) { n = strlen(arg[iarg+1]) + 1; if (n > maxline) reallocate(line,maxline,n); @@ -976,13 +976,13 @@ void Input::ifthenelse() if (btest == 0.0) continue; int ncommands = last-first + 1; - if (ncommands <= 0) error->all(FLERR,"Illegal if command"); + if (ncommands <= 0) utils::missing_cmd_args(FLERR, "if elif/else", error); auto commands = new char*[ncommands]; ncommands = 0; for (int i = first; i <= last; i++) { n = strlen(arg[i]) + 1; - if (n == 1) error->all(FLERR,"Illegal if command"); + if (n == 1) error->all(FLERR,"Illegal if elif/else command: execute command is empty"); commands[ncommands] = new char[n]; strcpy(commands[ncommands],arg[i]); ncommands++; @@ -1038,7 +1038,7 @@ void Input::include() void Input::jump() { - if (narg < 1 || narg > 2) error->all(FLERR,"Illegal jump command"); + if (narg < 1 || narg > 2) error->all(FLERR,"Illegal jump command: expected 1 or 2 argument(s) but found {}", narg); if (jump_skip) { jump_skip = 0; @@ -1069,7 +1069,7 @@ void Input::jump() void Input::label() { - if (narg != 1) error->all(FLERR,"Illegal label command"); + if (narg != 1) error->all(FLERR,"Illegal label command: expected 1 argument but found {}", narg); if (label_active && strcmp(labelstr,arg[0]) == 0) label_active = 0; } @@ -1077,12 +1077,12 @@ void Input::label() void Input::log() { - if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal log command"); + if ((narg < 1) || (narg > 2)) error->all(FLERR,"Illegal log command: expected 1 or 2 argument(s) but found {}", narg); int appendflag = 0; if (narg == 2) { if (strcmp(arg[1],"append") == 0) appendflag = 1; - else error->all(FLERR,"Illegal log command"); + else error->all(FLERR,"Unknown log keyword: {}", arg[1]); } if (me == 0) { @@ -1112,7 +1112,7 @@ void Input::next_command() void Input::partition() { - if (narg < 3) error->all(FLERR,"Illegal partition command"); + if (narg < 3) utils::missing_cmd_args(FLERR, "partition", error); int ilo,ihi; int yesflag = utils::logical(FLERR,arg[0],false,lmp); @@ -1138,7 +1138,7 @@ void Input::partition() void Input::print() { - if (narg < 1) error->all(FLERR,"Illegal print command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "print", error); // copy 1st arg back into line (copy is being used) // check maxline since arg[0] could have been expanded by variables @@ -1158,7 +1158,7 @@ void Input::print() int iarg = 1; while (iarg < narg) { if (strcmp(arg[iarg],"file") == 0 || strcmp(arg[iarg],"append") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal print command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal print {} command: missing argument(s)", arg[iarg]); if (me == 0) { if (fp != nullptr) fclose(fp); if (strcmp(arg[iarg],"file") == 0) fp = fopen(arg[iarg+1],"w"); @@ -1168,14 +1168,14 @@ void Input::print() } iarg += 2; } else if (strcmp(arg[iarg],"screen") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal print command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "print screen", error); screenflag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"universe") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal print command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "print universe", error); universeflag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; - } else error->all(FLERR,"Illegal print command"); + } else error->all(FLERR,"Unknown print keyword: {}", arg[iarg]); } if (me == 0) { @@ -1205,7 +1205,7 @@ void Input::quit() { if (narg == 0) error->done(0); // 1 would be fully backwards compatible if (narg == 1) error->done(utils::inumeric(FLERR,arg[0],false,lmp)); - error->all(FLERR,"Illegal quit command"); + error->all(FLERR,"Illegal quit command: expected 0 or 1 argument but found {}", narg); } /* ---------------------------------------------------------------------- */ @@ -1214,10 +1214,10 @@ void Input::shell() { int rv,err; - if (narg < 1) error->all(FLERR,"Illegal shell command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "shell", error); if (strcmp(arg[0],"cd") == 0) { - if (narg != 2) error->all(FLERR,"Illegal shell cd command"); + if (narg != 2) error->all(FLERR,"Illegal shell command: expected 2 argument but found {}", narg); rv = (platform::chdir(arg[1]) < 0) ? errno : 0; MPI_Reduce(&rv,&err,1,MPI_INT,MPI_MAX,0,world); errno = err; @@ -1225,7 +1225,7 @@ void Input::shell() error->warning(FLERR, "Shell command 'cd {}' failed with error '{}'", arg[1], utils::getsyserror()); } } else if (strcmp(arg[0],"mkdir") == 0) { - if (narg < 2) error->all(FLERR,"Illegal shell mkdir command"); + if (narg < 2) utils::missing_cmd_args(FLERR, "shell mkdir", error); if (me == 0) { for (int i = 1; i < narg; i++) { rv = (platform::mkdir(arg[i]) < 0) ? errno : 0; @@ -1235,7 +1235,7 @@ void Input::shell() } } } else if (strcmp(arg[0],"mv") == 0) { - if (narg != 3) error->all(FLERR,"Illegal shell mv command"); + if (narg != 3) error->all(FLERR,"Illegal shell command: expected 3 argument but found {}", narg); if (me == 0) { if (platform::path_is_directory(arg[2])) { if (system(fmt::format("mv {} {}", arg[1], arg[2]).c_str())) @@ -1248,7 +1248,7 @@ void Input::shell() } } } else if (strcmp(arg[0],"rm") == 0) { - if (narg < 2) error->all(FLERR,"Illegal shell rm command"); + if (narg < 2) utils::missing_cmd_args(FLERR, "shell rm", error); if (me == 0) { int i = 1; bool warn = true; @@ -1264,7 +1264,7 @@ void Input::shell() } } } else if (strcmp(arg[0],"rmdir") == 0) { - if (narg < 2) error->all(FLERR,"Illegal shell rmdir command"); + if (narg < 2) utils::missing_cmd_args(FLERR, "shell rmdir", error); if (me == 0) { for (int i = 1; i < narg; i++) { if (platform::rmdir(arg[i]) < 0) @@ -1273,7 +1273,7 @@ void Input::shell() } } } else if (strcmp(arg[0],"putenv") == 0) { - if (narg < 2) error->all(FLERR,"Illegal shell putenv command"); + if (narg < 2) utils::missing_cmd_args(FLERR, "shell putenv", error); for (int i = 1; i < narg; i++) { rv = 0; if (arg[i]) rv = platform::putenv(arg[i]); @@ -1351,7 +1351,7 @@ void Input::atom_modify() void Input::atom_style() { - if (narg < 1) error->all(FLERR,"Illegal atom_style command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "atom_style", error); if (domain->box_exist) error->all(FLERR,"Atom_style command after simulation box is defined"); atom->create_avec(arg[0],narg-1,&arg[1],1); @@ -1488,12 +1488,12 @@ void Input::dihedral_style() void Input::dimension() { - if (narg != 1) error->all(FLERR,"Illegal dimension command"); + if (narg != 1) error->all(FLERR,"Illegal dimension command: expected 1 argument but found {}", narg); if (domain->box_exist) error->all(FLERR,"Dimension command after simulation box is defined"); domain->dimension = utils::inumeric(FLERR,arg[0],false,lmp); if (domain->dimension != 2 && domain->dimension != 3) - error->all(FLERR,"Illegal dimension command"); + error->all(FLERR, "Invalid dimension argument: {}", arg[0]); // must reset default extra_dof of all computes // since some were created before dimension command is encountered @@ -1589,7 +1589,7 @@ void Input::lattice() void Input::mass() { - if (narg != 2) error->all(FLERR,"Illegal mass command"); + if (narg != 2) error->all(FLERR,"Illegal mass command: expected 2 arguments but found {}", narg); if (domain->box_exist == 0) error->all(FLERR,"Mass command before simulation box is defined"); atom->set_mass(FLERR,narg,arg); @@ -1731,7 +1731,7 @@ void Input::pair_modify() void Input::pair_style() { - if (narg < 1) error->all(FLERR,"Illegal pair_style command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "pair_style", error); if (force->pair) { std::string style = arg[0]; int match = 0; @@ -1948,7 +1948,7 @@ void Input::unfix() void Input::units() { - if (narg != 1) error->all(FLERR,"Illegal units command"); + if (narg != 1) error->all(FLERR,"Illegal units command: expected 1 argument but found {}", narg); if (domain->box_exist) error->all(FLERR,"Units command after simulation box is defined"); update->set_units(arg[0]); diff --git a/src/lattice.cpp b/src/lattice.cpp index be69fc1821..65864f66d8 100644 --- a/src/lattice.cpp +++ b/src/lattice.cpp @@ -36,7 +36,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) // parse style arg - if (narg < 1) error->all(FLERR,"Illegal lattice command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "lattice", error); if (strcmp(arg[0],"none") == 0) style = NONE; else if (strcmp(arg[0],"sc") == 0) style = SC; @@ -48,10 +48,10 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) else if (strcmp(arg[0],"sq2") == 0) style = SQ2; else if (strcmp(arg[0],"hex") == 0) style = HEX; else if (strcmp(arg[0],"custom") == 0) style = CUSTOM; - else error->all(FLERR,"Illegal lattice command"); + else error->all(FLERR,"Unknown lattice keyword: {}", arg[0]); if (style == NONE) { - if (narg != 2) error->all(FLERR,"Illegal lattice command"); + if (narg != 2) error->all(FLERR,"Illegal lattice command: expected 2 arguments but found {}", narg); // Domain creates a default lattice of style "none" // before Force class is instantiated, just use atof() in that case @@ -61,7 +61,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) else xlattice = ylattice = zlattice = atof(arg[1]); - if (xlattice <= 0.0) error->all(FLERR,"Illegal lattice command"); + if (xlattice <= 0.0) error->all(FLERR, "Invalid lattice none argument: {}", arg[1]); return; } @@ -81,9 +81,9 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) // scale = conversion factor between lattice and box units - if (narg < 2) error->all(FLERR,"Illegal lattice command"); + if (narg < 2) utils::missing_cmd_args(FLERR, "lattice", error); scale = utils::numeric(FLERR,arg[1],false,lmp); - if (scale <= 0.0) error->all(FLERR,"Illegal lattice command"); + if (scale <= 0.0) error->all(FLERR, "Invalid lattice {} argument: {}", arg[0], arg[1]); // set basis atoms for each style // x,y,z = fractional coords within unit cell @@ -148,23 +148,25 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) int iarg = 2; while (iarg < narg) { if (strcmp(arg[iarg],"origin") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice origin", error); origin[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp); origin[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); origin[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp); - if (origin[0] < 0.0 || origin[0] >= 1.0 || - origin[1] < 0.0 || origin[1] >= 1.0 || - origin[2] < 0.0 || origin[2] >= 1.0) - error->all(FLERR,"Illegal lattice command"); + if (origin[0] < 0.0 || origin[0] >= 1.0) + error->all(FLERR, "Invalid lattice origin argument: {}", origin[0]); + if (origin[1] < 0.0 || origin[1] >= 1.0) + error->all(FLERR, "Invalid lattice origin argument: {}", origin[1]); + if (origin[2] < 0.0 || origin[2] >= 1.0) + error->all(FLERR, "Invalid lattice origin argument: {}", origin[2]); iarg += 4; } else if (strcmp(arg[iarg],"orient") == 0) { - if (iarg+5 > narg) error->all(FLERR,"Illegal lattice command"); + if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "lattice orient", error); int dim = -1; if (strcmp(arg[iarg+1],"x") == 0) dim = 0; else if (strcmp(arg[iarg+1],"y") == 0) dim = 1; else if (strcmp(arg[iarg+1],"z") == 0) dim = 2; - else error->all(FLERR,"Illegal lattice command"); + else error->all(FLERR,"Unknown lattice orient argument: {}", arg[iarg+1]); int *orient = nullptr; if (dim == 0) orient = orientx; else if (dim == 1) orient = orienty; @@ -175,7 +177,7 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) iarg += 5; } else if (strcmp(arg[iarg],"spacing") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice spacing", error); spaceflag = 1; xlattice = utils::numeric(FLERR,arg[iarg+1],false,lmp); ylattice = utils::numeric(FLERR,arg[iarg+2],false,lmp); @@ -183,46 +185,50 @@ Lattice::Lattice(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp) iarg += 4; } else if (strcmp(arg[iarg],"a1") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a1", error); if (style != CUSTOM) error->all(FLERR, - "Invalid option in lattice command for non-custom style"); + "Invalid a1 option in lattice command for non-custom style"); a1[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp); a1[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); a1[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp); iarg += 4; } else if (strcmp(arg[iarg],"a2") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a2", error); if (style != CUSTOM) error->all(FLERR, - "Invalid option in lattice command for non-custom style"); + "Invalid a2 option in lattice command for non-custom style"); a2[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp); a2[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); a2[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp); iarg += 4; } else if (strcmp(arg[iarg],"a3") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice a3", error); if (style != CUSTOM) error->all(FLERR, - "Invalid option in lattice command for non-custom style"); + "Invalid a3 option in lattice command for non-custom style"); a3[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp); a3[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); a3[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp); iarg += 4; } else if (strcmp(arg[iarg],"basis") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal lattice command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "lattice basis", error); if (style != CUSTOM) error->all(FLERR, - "Invalid option in lattice command for non-custom style"); + "Invalid basis option in lattice command for non-custom style"); double x = utils::numeric(FLERR,arg[iarg+1],false,lmp); double y = utils::numeric(FLERR,arg[iarg+2],false,lmp); double z = utils::numeric(FLERR,arg[iarg+3],false,lmp); - if (x < 0.0 || x >= 1.0 || y < 0.0 || y >= 1.0 || z < 0.0 || z >= 1.0) - error->all(FLERR,"Illegal lattice command"); + if (x < 0.0 || x >= 1.0) + error->all(FLERR, "Invalid lattice basis argument: {}", x); + if (y < 0.0 || y >= 1.0) + error->all(FLERR, "Invalid lattice basis argument: {}", y); + if (z < 0.0 || z >= 1.0) + error->all(FLERR, "Invalid lattice basis argument: {}", z); add_basis(x,y,z); iarg += 4; - } else error->all(FLERR,"Illegal lattice command"); + } else error->all(FLERR,"Unknown lattice keyword: {}", arg[iarg]); } // check settings for errors diff --git a/src/neighbor.cpp b/src/neighbor.cpp index ac0c7921d8..d7ac1b1e81 100644 --- a/src/neighbor.cpp +++ b/src/neighbor.cpp @@ -658,7 +658,7 @@ void Neighbor::init() for (i = 0; i < nlist; i++) if (neigh_pair[i]) neigh_pair[i]->copy_neighbor_info(); - if (!same && comm->me == 0) print_pairwise_info(); + if (!same && (nrequest > 0) && (comm->me == 0)) print_pairwise_info(); // can now delete requests so next run can make new ones // print_pairwise_info() made use of requests @@ -2152,7 +2152,7 @@ int Neighbor::choose_pair(NeighRequest *rq) } /* ---------------------------------------------------------------------- - called by other classes to request a pairwise neighbor list + called internally to request a pairwise neighbor list ------------------------------------------------------------------------- */ int Neighbor::request(void *requestor, int instance) @@ -2527,10 +2527,10 @@ void Neighbor::build_one(class NeighList *mylist, int preflag) void Neighbor::set(int narg, char **arg) { - if (narg != 2) error->all(FLERR,"Illegal neighbor command"); + if (narg != 2) error->all(FLERR,"Illegal neighbor command: expected 2 arguments but found {}", narg); skin = utils::numeric(FLERR,arg[0],false,lmp); - if (skin < 0.0) error->all(FLERR,"Illegal neighbor command"); + if (skin < 0.0) error->all(FLERR, "Invalid neighbor argument: {}", arg[0]); if (strcmp(arg[1],"nsq") == 0) style = Neighbor::NSQ; else if (strcmp(arg[1],"bin") == 0) style = Neighbor::BIN; @@ -2538,7 +2538,7 @@ void Neighbor::set(int narg, char **arg) style = Neighbor::MULTI; ncollections = atom->ntypes; } else if (strcmp(arg[1],"multi/old") == 0) style = Neighbor::MULTI_OLD; - else error->all(FLERR,"Illegal neighbor command"); + else error->all(FLERR,"Unknown neighbor {} argument: {}", arg[0], arg[1]); if (style == Neighbor::MULTI_OLD && lmp->citeme) lmp->citeme->add(cite_neigh_multi_old); if (style == Neighbor::MULTI && lmp->citeme) lmp->citeme->add(cite_neigh_multi); diff --git a/src/pair.cpp b/src/pair.cpp index 4d42035fd1..c5aed7ee65 100644 --- a/src/pair.cpp +++ b/src/pair.cpp @@ -159,57 +159,57 @@ Pair::~Pair() void Pair::modify_params(int narg, char **arg) { - if (narg == 0) error->all(FLERR,"Illegal pair_modify command"); + if (narg == 0) utils::missing_cmd_args(FLERR, "pair_modify", error); int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg],"mix") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify mix", error); if (strcmp(arg[iarg+1],"geometric") == 0) mix_flag = GEOMETRIC; else if (strcmp(arg[iarg+1],"arithmetic") == 0) mix_flag = ARITHMETIC; else if (strcmp(arg[iarg+1],"sixthpower") == 0) mix_flag = SIXTHPOWER; - else error->all(FLERR,"Illegal pair_modify command"); + else error->all(FLERR,"Unknown pair_modify mix argument: {}", arg[iarg+1]); iarg += 2; } else if (strcmp(arg[iarg],"shift") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify shift", error); offset_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"table") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify table", error); ncoultablebits = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (ncoultablebits > (int)sizeof(float)*CHAR_BIT) error->all(FLERR,"Too many total bits for bitmapped lookup table"); iarg += 2; } else if (strcmp(arg[iarg],"table/disp") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify table/disp", error); ndisptablebits = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (ndisptablebits > (int)sizeof(float)*CHAR_BIT) error->all(FLERR,"Too many total bits for bitmapped lookup table"); iarg += 2; } else if (strcmp(arg[iarg],"tabinner") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify tabinner", error); tabinner = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"tabinner/disp") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify tabinner/disp", error); tabinner_disp = utils::numeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"tail") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify tail", error); tail_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"compute") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify compute", error); compute_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"nofdotr") == 0) { no_virial_fdotr_compute = 1; ++iarg; } else if (strcmp(arg[iarg],"neigh/trim") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "pair_modify neigh/trim", error); trim_flag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; - } else error->all(FLERR,"Illegal pair_modify command"); + } else error->all(FLERR,"Unknown pair_modify keyword: {}", arg[iarg]); } } @@ -290,8 +290,13 @@ void Pair::init() if (!manybody_flag && (comm->me == 0)) { const int num_mixed_pairs = atom->ntypes * (atom->ntypes - 1) / 2; - utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n", - mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]); + // CLASS2 always applies sixthpower mixing to epsilon/sigma + if (utils::strmatch(force->pair_style,"^lj/class2")) + utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {}/{} mixing rule\n", + mixed_count, num_mixed_pairs, "sixthpower", mixing_rule_names[mix_flag]); + else + utils::logmesg(lmp,"Generated {} of {} mixed pair_coeff terms from {} mixing rule\n", + mixed_count, num_mixed_pairs, mixing_rule_names[mix_flag]); } } diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 8c7782bc4f..a326f0d80c 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; diff --git a/src/read_restart.cpp b/src/read_restart.cpp index a7fb5a828d..ec44039334 100644 --- a/src/read_restart.cpp +++ b/src/read_restart.cpp @@ -559,6 +559,10 @@ 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+"); diff --git a/src/region.cpp b/src/region.cpp index 307513add6..d63fe25017 100644 --- a/src/region.cpp +++ b/src/region.cpp @@ -66,27 +66,27 @@ void Region::init() { if (xstr) { xvar = input->variable->find(xstr); - if (xvar < 0) error->all(FLERR, "Variable name for region does not exist"); + if (xvar < 0) error->all(FLERR, "Variable {} for region does not exist", xstr); if (!input->variable->equalstyle(xvar)) - error->all(FLERR, "Variable for region is invalid style"); + error->all(FLERR, "Variable {} for region is invalid style", xstr); } if (ystr) { yvar = input->variable->find(ystr); - if (yvar < 0) error->all(FLERR, "Variable name for region does not exist"); + if (yvar < 0) error->all(FLERR, "Variable {} for region does not exist", ystr); if (!input->variable->equalstyle(yvar)) - error->all(FLERR, "Variable for region is not equal style"); + error->all(FLERR, "Variable {} for region is not equal style", ystr); } if (zstr) { zvar = input->variable->find(zstr); - if (zvar < 0) error->all(FLERR, "Variable name for region does not exist"); + if (zvar < 0) error->all(FLERR, "Variable {} for region does not exist", zstr); if (!input->variable->equalstyle(zvar)) - error->all(FLERR, "Variable for region is not equal style"); + error->all(FLERR, "Variable {} for region is not equal style", zstr); } if (tstr) { tvar = input->variable->find(tstr); - if (tvar < 0) error->all(FLERR, "Variable name for region does not exist"); + if (tvar < 0) error->all(FLERR, "Variable {} for region does not exist", tstr); if (!input->variable->equalstyle(tvar)) - error->all(FLERR, "Variable for region is not equal style"); + error->all(FLERR, "Variable {} for region is not equal style", tstr); } vel_timestep = -1; } diff --git a/src/run.cpp b/src/run.cpp index a026580c83..3a9a4dc32e 100644 --- a/src/run.cpp +++ b/src/run.cpp @@ -36,7 +36,7 @@ Run::Run(LAMMPS *lmp) : Command(lmp) {} void Run::command(int narg, char **arg) { - if (narg < 1) error->all(FLERR,"Illegal run command"); + if (narg < 1) utils::missing_cmd_args(FLERR, "run", error); if (domain->box_exist == 0) error->all(FLERR,"Run command before simulation box is defined"); @@ -62,25 +62,25 @@ void Run::command(int narg, char **arg) int iarg = 1; while (iarg < narg) { if (strcmp(arg[iarg],"upto") == 0) { - if (iarg+1 > narg) error->all(FLERR,"Illegal run command"); + if (iarg+1 > narg) utils::missing_cmd_args(FLERR, "run upto", error); uptoflag = 1; iarg += 1; } else if (strcmp(arg[iarg],"start") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal run command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run start", error); startflag = 1; start = utils::bnumeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"stop") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal run command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run stop", error); stopflag = 1; stop = utils::bnumeric(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"pre") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal run command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run pre", error); preflag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; } else if (strcmp(arg[iarg],"post") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal run command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "run post", error); postflag = utils::logical(FLERR,arg[iarg+1],false,lmp); iarg += 2; @@ -89,15 +89,15 @@ void Run::command(int narg, char **arg) // set ncommands = 0 if single command and it is "NULL" } else if (strcmp(arg[iarg],"every") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal run command"); + if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "run every", error); nevery = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (nevery <= 0) error->all(FLERR,"Illegal run command"); + if (nevery <= 0) error->all(FLERR, "Invalid run every argument: {}", nevery); first = iarg+2; last = narg-1; ncommands = last-first + 1; if (ncommands == 1 && strcmp(arg[first],"NULL") == 0) ncommands = 0; iarg = narg; - } else error->all(FLERR,"Illegal run command"); + } else error->all(FLERR,"Unknown run keyword: {}", arg[iarg]); } // set nsteps as integer, using upto value if specified @@ -105,12 +105,12 @@ void Run::command(int narg, char **arg) int nsteps; if (!uptoflag) { if (nsteps_input < 0 || nsteps_input > MAXSMALLINT) - error->all(FLERR,"Invalid run command N value"); + error->all(FLERR,"Invalid run command N value: {}", nsteps_input); nsteps = static_cast (nsteps_input); } else { bigint delta = nsteps_input - update->ntimestep; if (delta < 0 || delta > MAXSMALLINT) - error->all(FLERR,"Invalid run command upto value"); + error->all(FLERR,"Invalid run command upto value: {}", delta); nsteps = static_cast (delta); } @@ -118,13 +118,13 @@ void Run::command(int narg, char **arg) if (startflag) { if (start < 0) - error->all(FLERR,"Invalid run command start/stop value"); + error->all(FLERR,"Invalid run command start value: {}", start); if (start > update->ntimestep) error->all(FLERR,"Run command start value is after start of run"); } if (stopflag) { if (stop < 0) - error->all(FLERR,"Invalid run command start/stop value"); + error->all(FLERR,"Invalid run command stop value: {}", stop); if (stop < update->ntimestep + nsteps) error->all(FLERR,"Run command stop value is before end of run"); } diff --git a/src/set.cpp b/src/set.cpp index 2843281d78..80c524f8a4 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -46,9 +46,9 @@ enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT}; enum{TYPE,TYPE_FRACTION,TYPE_RATIO,TYPE_SUBSET, MOLECULE,X,Y,Z,VX,VY,VZ,CHARGE,MASS,SHAPE,LENGTH,TRI, - DIPOLE,DIPOLE_RANDOM,SPIN,SPIN_RANDOM,QUAT,QUAT_RANDOM, - THETA,THETA_RANDOM,ANGMOM,OMEGA, - DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER, + DIPOLE,DIPOLE_RANDOM,SPIN_ATOM,SPIN_RANDOM,SPIN_ELECTRON,RADIUS_ELECTRON, + QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA, + DIAMETER,RADIUS_ATOM,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER, SPH_E,SPH_CV,SPH_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY, SMD_CONTACT_RADIUS,DPDTHETA,EPSILON,IVEC,DVEC,IARRAY,DARRAY}; @@ -61,8 +61,8 @@ void Set::command(int narg, char **arg) if (domain->box_exist == 0) error->all(FLERR,"Set command before simulation box is defined"); if (atom->natoms == 0) - error->all(FLERR,"Set command with no atoms existing"); - if (narg < 3) error->all(FLERR,"Illegal set command"); + error->all(FLERR,"Set command on system without atoms"); + if (narg < 4) error->all(FLERR,"Illegal set command: need at least four arguments"); // style and ID info @@ -71,7 +71,7 @@ void Set::command(int narg, char **arg) else if (strcmp(arg[0],"type") == 0) style = TYPE_SELECT; else if (strcmp(arg[0],"group") == 0) style = GROUP_SELECT; else if (strcmp(arg[0],"region") == 0) style = REGION_SELECT; - else error->all(FLERR,"Illegal set command"); + else error->all(FLERR,"Unknown set command style: {}", arg[0]); id = utils::strdup(arg[1]); select = nullptr; @@ -91,125 +91,125 @@ void Set::command(int narg, char **arg) origarg = iarg; if (strcmp(arg[iarg],"type") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set type", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); set(TYPE); iarg += 2; } else if (strcmp(arg[iarg],"type/fraction") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/fraction", error); newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp); ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); if (newtype <= 0 || newtype > atom->ntypes) - error->all(FLERR,"Invalid value in set command"); + error->all(FLERR,"Invalid type value {} in set type/fraction command", newtype); if (fraction < 0.0 || fraction > 1.0) - error->all(FLERR,"Invalid value in set command"); + error->all(FLERR,"Invalid fraction value {} in set type/fraction command", fraction); if (ivalue <= 0) - error->all(FLERR,"Invalid random number seed in set command"); + error->all(FLERR,"Invalid random number seed {} in set type/fraction command", ivalue); setrandom(TYPE_FRACTION); iarg += 4; } else if (strcmp(arg[iarg],"type/ratio") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/ratio", error); newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); fraction = utils::numeric(FLERR,arg[iarg+2],false,lmp); ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); if (newtype <= 0 || newtype > atom->ntypes) - error->all(FLERR,"Invalid value in set command"); + error->all(FLERR,"Invalid type value {} in set type/ratio command", newtype); if (fraction < 0.0 || fraction > 1.0) - error->all(FLERR,"Invalid value in set command"); + error->all(FLERR,"Invalid fraction value {} in set type/ratio command", fraction); if (ivalue <= 0) - error->all(FLERR,"Invalid random number seed in set command"); + error->all(FLERR,"Invalid random number seed {} in set type/ratio command", ivalue); setrandom(TYPE_RATIO); iarg += 4; } else if (strcmp(arg[iarg],"type/subset") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set type/subset", error); newtype = utils::inumeric(FLERR,arg[iarg+1],false,lmp); nsubset = utils::bnumeric(FLERR,arg[iarg+2],false,lmp); ivalue = utils::inumeric(FLERR,arg[iarg+3],false,lmp); if (newtype <= 0 || newtype > atom->ntypes) - error->all(FLERR,"Invalid value in set command"); + error->all(FLERR,"Invalid type value {} in set type/subset command", newtype); if (nsubset < 0) - error->all(FLERR,"Invalid value in set command"); + error->all(FLERR,"Invalid subset size {} in set type/subset command", nsubset); if (ivalue <= 0) - error->all(FLERR,"Invalid random number seed in set command"); + error->all(FLERR,"Invalid random number seed {} in set type/subset command", ivalue); setrandom(TYPE_SUBSET); iarg += 4; } else if (strcmp(arg[iarg],"mol") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set mol", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (!atom->molecule_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(MOLECULE); iarg += 2; } else if (strcmp(arg[iarg],"x") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set x", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); set(X); iarg += 2; } else if (strcmp(arg[iarg],"y") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set y", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); set(Y); iarg += 2; } else if (strcmp(arg[iarg],"z") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set z", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); set(Z); iarg += 2; } else if (strcmp(arg[iarg],"vx") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set vx", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); set(VX); iarg += 2; } else if (strcmp(arg[iarg],"vy") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set vy", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); set(VY); iarg += 2; } else if (strcmp(arg[iarg],"vz") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set vz", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); set(VZ); iarg += 2; } else if (strcmp(arg[iarg],"charge") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set charge", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->q_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(CHARGE); iarg += 2; } else if (strcmp(arg[iarg],"mass") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set mass", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->rmass_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(MASS); iarg += 2; } else if (strcmp(arg[iarg],"shape") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set shape", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2); @@ -217,30 +217,30 @@ void Set::command(int narg, char **arg) if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3); else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp); if (!atom->ellipsoid_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(SHAPE); iarg += 4; } else if (strcmp(arg[iarg],"length") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set length", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->line_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(LENGTH); iarg += 2; } else if (strcmp(arg[iarg],"tri") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set tri", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->tri_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(TRI); iarg += 2; } else if (strcmp(arg[iarg],"dipole") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set dipole", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2); @@ -248,16 +248,16 @@ void Set::command(int narg, char **arg) if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3); else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp); if (!atom->mu_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(DIPOLE); iarg += 4; } else if (strcmp(arg[iarg],"dipole/random") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "set dipole/random", error); ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); dvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp); if (!atom->mu_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0) error->all(FLERR,"Invalid random number seed in set command"); if (dvalue <= 0.0) @@ -265,8 +265,10 @@ void Set::command(int narg, char **arg) setrandom(DIPOLE_RANDOM); iarg += 3; - } else if (strcmp(arg[iarg],"spin") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal set command"); + } else if ((strcmp(arg[iarg],"spin") == 0) || (strcmp(arg[iarg],"spin/atom") == 0)) { + if ((strcmp(arg[iarg],"spin") == 0) && (comm->me == 0)) + error->warning(FLERR, "Set attribute spin is deprecated. Please use spin/atom instead."); + if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "set spin/atom", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2); @@ -275,26 +277,52 @@ void Set::command(int narg, char **arg) else yvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp); if (utils::strmatch(arg[iarg+4],"^v_")) varparse(arg[iarg+4],4); else zvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp); + if ((xvalue == 0.0) && (yvalue == 0.0) && (zvalue == 0.0)) + error->all(FLERR,"At least one spin vector component must be non-zero"); if (!atom->sp_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); - set(SPIN); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); + if (dvalue <= 0.0) + error->all(FLERR,"Invalid spin magnitude {} in set {} command", dvalue, arg[iarg]); + set(SPIN_ATOM); iarg += 5; - } else if (strcmp(arg[iarg],"spin/random") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal set command"); + } else if ((strcmp(arg[iarg],"spin/random") == 0) || + (strcmp(arg[iarg],"spin/atom/random") == 0)) { + if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "set spin/atom/random", error); ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); dvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp); + if ((strcmp(arg[iarg],"spin/random") == 0) && (comm->me == 0)) + error->warning(FLERR, "Set attribute spin/random is deprecated. " + "Please use spin/atom/random instead."); if (!atom->sp_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0) - error->all(FLERR,"Invalid random number seed in set command"); + error->all(FLERR,"Invalid random number seed {} in set {} command", ivalue, arg[iarg]); if (dvalue <= 0.0) - error->all(FLERR,"Invalid dipole length in set command"); + error->all(FLERR,"Invalid spin magnitude {} in set {} command", dvalue, arg[iarg]); setrandom(SPIN_RANDOM); iarg += 3; + } else if (strcmp(arg[iarg],"radius/electron") == 0) { + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set radius/electron", error); + if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); + else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); + if (!atom->eradius_flag) + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); + set(RADIUS_ELECTRON); + iarg += 2; + + } else if (strcmp(arg[iarg],"spin/electron") == 0) { + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set spin/electron", error); + if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); + else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); + if (!atom->spin_flag) + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); + set(SPIN_ELECTRON); + iarg += 2; + } else if (strcmp(arg[iarg],"quat") == 0) { - if (iarg+5 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+5 > narg) utils::missing_cmd_args(FLERR, "set quat", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2); @@ -304,41 +332,41 @@ void Set::command(int narg, char **arg) if (utils::strmatch(arg[iarg+4],"^v_")) varparse(arg[iarg+4],4); else wvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp); if (!atom->ellipsoid_flag && !atom->tri_flag && !atom->body_flag && !atom->quat_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(QUAT); iarg += 5; } else if (strcmp(arg[iarg],"quat/random") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set quat/random", error); ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (!atom->ellipsoid_flag && !atom->tri_flag && !atom->body_flag && !atom->quat_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0) error->all(FLERR,"Invalid random number seed in set command"); setrandom(QUAT_RANDOM); iarg += 2; } else if (strcmp(arg[iarg],"theta") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set theta", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = DEG2RAD * utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->line_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(THETA); iarg += 2; } else if (strcmp(arg[iarg],"theta/random") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set theta/random", error); ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (!atom->line_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0) error->all(FLERR,"Invalid random number seed in set command"); set(THETA_RANDOM); iarg += 2; } else if (strcmp(arg[iarg],"angmom") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set angmom", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2); @@ -346,12 +374,12 @@ void Set::command(int narg, char **arg) if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3); else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp); if (!atom->angmom_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(ANGMOM); iarg += 4; } else if (strcmp(arg[iarg],"omega") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set omega", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else xvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (utils::strmatch(arg[iarg+2],"^v_")) varparse(arg[iarg+2],2); @@ -359,26 +387,35 @@ void Set::command(int narg, char **arg) if (utils::strmatch(arg[iarg+3],"^v_")) varparse(arg[iarg+3],3); else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp); if (!atom->omega_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(OMEGA); iarg += 4; - } else if (strcmp(arg[iarg],"diameter") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + } else if (strcmp(arg[iarg],"radius/atom") == 0) { + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set radius/atom", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->radius_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); + set(RADIUS_ATOM); + iarg += 2; + + } else if (strcmp(arg[iarg],"diameter") == 0) { + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set diameter", error); + if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); + else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); + if (!atom->radius_flag) + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(DIAMETER); iarg += 2; } else if (strcmp(arg[iarg],"density") == 0 || (strcmp(arg[iarg],"density/disc") == 0)) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set density", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->rmass_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (dvalue <= 0.0) error->all(FLERR,"Invalid density in set command"); discflag = 0; if (strcmp(arg[iarg],"density/disc") == 0) { @@ -390,17 +427,17 @@ void Set::command(int narg, char **arg) iarg += 2; } else if (strcmp(arg[iarg],"volume") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set volume", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->vfrac_flag) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (dvalue <= 0.0) error->all(FLERR,"Invalid volume in set command"); set(VOLUME); iarg += 2; } else if (strcmp(arg[iarg],"image") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "set image", error); ximageflag = yimageflag = zimageflag = 0; if (strcmp(arg[iarg+1],"NULL") != 0) { ximageflag = 1; @@ -430,74 +467,74 @@ void Set::command(int narg, char **arg) iarg += 4; } else if (strcmp(arg[iarg],"bond") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set bond", error); ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (atom->avec->bonds_allow == 0) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nbondtypes) error->all(FLERR,"Invalid value in set command"); topology(BOND); iarg += 2; } else if (strcmp(arg[iarg],"angle") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set angle", error); ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (atom->avec->angles_allow == 0) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nangletypes) error->all(FLERR,"Invalid value in set command"); topology(ANGLE); iarg += 2; } else if (strcmp(arg[iarg],"dihedral") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set dihedral", error); ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (atom->avec->dihedrals_allow == 0) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->ndihedraltypes) error->all(FLERR,"Invalid value in set command"); topology(DIHEDRAL); iarg += 2; } else if (strcmp(arg[iarg],"improper") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set improper", error); ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); if (atom->avec->impropers_allow == 0) - error->all(FLERR,"Cannot set this attribute for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); if (ivalue <= 0 || ivalue > atom->nimpropertypes) error->all(FLERR,"Invalid value in set command"); topology(IMPROPER); iarg += 2; } else if (strcmp(arg[iarg],"sph/e") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set sph/e", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->esph_flag) - error->all(FLERR,"Cannot set meso/e for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(SPH_E); iarg += 2; } else if (strcmp(arg[iarg],"sph/cv") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set sph/cv", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->cv_flag) - error->all(FLERR,"Cannot set meso/cv for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(SPH_CV); iarg += 2; } else if (strcmp(arg[iarg],"sph/rho") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set sph/rho", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->rho_flag) - error->all(FLERR,"Cannot set meso/rho for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(SPH_RHO); iarg += 2; } else if (strcmp(arg[iarg],"edpd/temp") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set edpd/temp", error); if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0; else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else { @@ -505,12 +542,12 @@ void Set::command(int narg, char **arg) if (dvalue < 0.0) error->all(FLERR,"Illegal set command"); } if (!atom->edpd_flag) - error->all(FLERR,"Cannot set edpd/temp for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(EDPD_TEMP); iarg += 2; } else if (strcmp(arg[iarg],"edpd/cv") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set edpd/cv", error); if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0; else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else { @@ -518,12 +555,12 @@ void Set::command(int narg, char **arg) if (dvalue < 0.0) error->all(FLERR,"Illegal set command"); } if (!atom->edpd_flag) - error->all(FLERR,"Cannot set edpd/cv for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(EDPD_CV); iarg += 2; } else if (strcmp(arg[iarg],"cc") == 0) { - if (iarg+3 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+3 > narg) utils::missing_cmd_args(FLERR, "set cc", error); if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0; else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else { @@ -532,31 +569,30 @@ void Set::command(int narg, char **arg) if (cc_index < 1) error->all(FLERR,"Illegal set command"); } if (!atom->tdpd_flag) - error->all(FLERR,"Cannot set cc for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(CC); iarg += 3; } else if (strcmp(arg[iarg],"smd/mass/density") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set smd/mass/density", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->smd_flag) - error->all(FLERR,"Cannot set smd/mass/density for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(SMD_MASS_DENSITY); iarg += 2; } else if (strcmp(arg[iarg],"smd/contact/radius") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set smd/contact/radius", error); if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else dvalue = utils::numeric(FLERR,arg[iarg+1],false,lmp); if (!atom->smd_flag) - error->all(FLERR,"Cannot set smd/contact/radius " - "for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(SMD_CONTACT_RADIUS); iarg += 2; } else if (strcmp(arg[iarg],"dpd/theta") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set dpd/theta", error); if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0; else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else { @@ -564,12 +600,12 @@ void Set::command(int narg, char **arg) if (dvalue < 0.0) error->all(FLERR,"Illegal set command"); } if (!atom->dpd_flag) - error->all(FLERR,"Cannot set dpd/theta for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(DPDTHETA); iarg += 2; } else if (strcmp(arg[iarg],"epsilon") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set epsilon", error); if (strcmp(arg[iarg+1],"NULL") == 0) dvalue = -1.0; else if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else { @@ -577,7 +613,7 @@ void Set::command(int narg, char **arg) if (dvalue < 0.0) error->all(FLERR,"Illegal set command"); } if (!atom->dielectric_flag) - error->all(FLERR,"Cannot set epsilon for this atom style"); + error->all(FLERR,"Cannot set attribute {} for atom style {}", arg[iarg], atom->get_style()); set(EPSILON); iarg += 2; @@ -588,16 +624,17 @@ void Set::command(int narg, char **arg) int flag,cols; ArgInfo argi(arg[iarg],ArgInfo::DNAME|ArgInfo::INAME); const char *pname = argi.get_name(); - if (iarg+2 > narg) error->all(FLERR,"Illegal set command"); + if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "set", error); index_custom = atom->find_custom(argi.get_name(),flag,cols); - if (index_custom < 0) error->all(FLERR,"Custom property {} does not exist",pname); + if (index_custom < 0) + error->all(FLERR,"Set keyword or custom property {} does not exist",pname); switch (argi.get_type()) { case ArgInfo::INAME: if (utils::strmatch(arg[iarg+1],"^v_")) varparse(arg[iarg+1],1); else ivalue = utils::inumeric(FLERR,arg[iarg+1],false,lmp); - if (flag != 0) error->all(FLERR,"Custom property {} is not integer",pname); + if (flag != 0) error->all(FLERR,"Set command custom property {} is not integer",pname); if (argi.get_dim() == 0) { if (cols > 0) @@ -621,14 +658,15 @@ void Set::command(int narg, char **arg) if (argi.get_dim() == 0) { if (cols > 0) - error->all(FLERR,"Set command custom floating-point property is not a vector"); + error->all(FLERR,"Set command custom double property {} is not a vector",pname); set(DVEC); } else if (argi.get_dim() == 1) { if (cols == 0) - error->all(FLERR,"Set command custom floating-point property is not an array"); + error->all(FLERR,"Set command custom double property {} is not an array",pname); icol_custom = argi.get_index1(); if (icol_custom <= 0 || icol_custom > cols) - error->all(FLERR,"Set command per-atom custom integer array is accessed out-of-range"); + error->all(FLERR,"Set command per-atom custom double array {} is " + "accessed out-of-range",pname); set(DARRAY); } else error->all(FLERR,"Illegal set command"); break; @@ -657,8 +695,8 @@ void Set::command(int narg, char **arg) // free local memory - delete [] id; - delete [] select; + delete[] id; + delete[] select; } /* ---------------------------------------------------------------------- @@ -668,7 +706,7 @@ void Set::command(int narg, char **arg) void Set::selection(int n) { - delete [] select; + delete[] select; select = new int[n]; int nlo,nhi; @@ -704,7 +742,7 @@ void Set::selection(int n) } else if (style == GROUP_SELECT) { int igroup = group->find(id); - if (igroup == -1) error->all(FLERR,"Could not find set group ID"); + if (igroup == -1) error->all(FLERR,"Could not find set group ID {}", id); int groupbit = group->bitmask[igroup]; int *mask = atom->mask; @@ -937,7 +975,9 @@ void Set::set(int keyword) // set magnetic moments - else if (keyword == SPIN) { + else if (keyword == SPIN_ATOM) { + if (dvalue < 0.0) + error->one(FLERR,"Incorrect value for atomic spin magnitude: {}", dvalue); double **sp = atom->sp; double inorm = 1.0/sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue); sp[i][0] = inorm*xvalue; @@ -946,6 +986,23 @@ void Set::set(int keyword) sp[i][3] = dvalue; } + // set electron radius + + else if (keyword == RADIUS_ELECTRON) { + atom->eradius[i] = dvalue; + if (dvalue < 0.0) + error->one(FLERR,"Incorrect value for electron radius: {}", dvalue); + } + + // set electron spin + + else if (keyword == SPIN_ELECTRON) { + if ((dvalue == -1) || (dvalue == 1) || (dvalue == 0) || (dvalue == 2) || (dvalue == 3)) + atom->spin[i] = (int)dvalue; + else + error->one(FLERR,"Incorrect value for electron spin: {}", dvalue); + } + // set quaternion orientation of ellipsoid or tri or body particle or sphere/bpm // enforce quat rotation vector in z dir for 2d systems @@ -1457,9 +1514,9 @@ void Set::varparse(const char *name, int m) int ivar = input->variable->find(name+2); if (ivar < 0) - error->all(FLERR,"Variable name for set command does not exist"); + error->all(FLERR,"Variable name {} for set command does not exist", name); if (!input->variable->atomstyle(ivar)) - error->all(FLERR,"Variable for set command is invalid style"); + error->all(FLERR,"Variable {} for set command is invalid style", name); if (m == 1) { varflag1 = 1; ivar1 = ivar; 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 eb9e48985a..aaca268174 100644 --- a/src/utils.cpp +++ b/src/utils.cpp @@ -1516,8 +1516,8 @@ 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/variable.cpp b/src/variable.cpp index a564847b68..da90e8a66f 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -162,7 +162,7 @@ Variable::~Variable() void Variable::set(int narg, char **arg) { - if (narg < 2) error->all(FLERR,"Illegal variable command"); + if (narg < 2) utils::missing_cmd_args(FLERR, "variable", error); int replaceflag = 0; @@ -170,7 +170,8 @@ void Variable::set(int narg, char **arg) // doesn't matter if variable no longer exists if (strcmp(arg[1],"delete") == 0) { - if (narg != 2) error->all(FLERR,"Illegal variable command"); + if (narg != 2) + error->all(FLERR,"Illegal variable delete command: expected 2 arguments but found {}", narg); if (find(arg[0]) >= 0) remove(find(arg[0])); return; @@ -178,7 +179,7 @@ void Variable::set(int narg, char **arg) // num = listed args, which = 1st value, data = copied args } else if (strcmp(arg[1],"index") == 0) { - if (narg < 3) error->all(FLERR,"Illegal variable command"); + if (narg < 3) utils::missing_cmd_args(FLERR, "variable index", error); if (find(arg[0]) >= 0) return; if (nvar == maxvar) grow(); style[nvar] = INDEX; @@ -193,6 +194,7 @@ void Variable::set(int narg, char **arg) // 2 args + pad: num = N2, which = N1, data = single string } else if (strcmp(arg[1],"loop") == 0) { + if (narg < 3) utils::missing_cmd_args(FLERR, "variable loop", error); if (find(arg[0]) >= 0) return; if (nvar == maxvar) grow(); style[nvar] = LOOP; @@ -200,7 +202,7 @@ void Variable::set(int narg, char **arg) if (narg == 3 || (narg == 4 && strcmp(arg[3],"pad") == 0)) { nfirst = 1; nlast = utils::inumeric(FLERR,arg[2],false,lmp); - if (nlast <= 0) error->all(FLERR,"Illegal variable command"); + if (nlast <= 0) error->all(FLERR, "Invalid variable loop argument: {}", nlast); if (narg == 4 && strcmp(arg[3],"pad") == 0) { pad[nvar] = fmt::format("{}",nlast).size(); } else pad[nvar] = 0; @@ -208,11 +210,11 @@ void Variable::set(int narg, char **arg) nfirst = utils::inumeric(FLERR,arg[2],false,lmp); nlast = utils::inumeric(FLERR,arg[3],false,lmp); if (nfirst > nlast || nlast < 0) - error->all(FLERR,"Illegal variable command"); + error->all(FLERR,"Illegal variable loop command: {} > {}", nfirst,nlast); if (narg == 5 && strcmp(arg[4],"pad") == 0) { pad[nvar] = fmt::format("{}",nlast).size(); } else pad[nvar] = 0; - } else error->all(FLERR,"Illegal variable command"); + } else error->all(FLERR,"Illegal variable loop command: too much arguments"); num[nvar] = nlast; which[nvar] = nfirst-1; data[nvar] = new char*[1]; @@ -223,7 +225,7 @@ void Variable::set(int narg, char **arg) // error check that num = # of worlds in universe } else if (strcmp(arg[1],"world") == 0) { - if (narg < 3) error->all(FLERR,"Illegal variable command"); + if (narg < 3) utils::missing_cmd_args(FLERR, "variable world", error); if (find(arg[0]) >= 0) return; if (nvar == maxvar) grow(); style[nvar] = WORLD; @@ -244,7 +246,7 @@ void Variable::set(int narg, char **arg) } else if (strcmp(arg[1],"universe") == 0 || strcmp(arg[1],"uloop") == 0) { if (strcmp(arg[1],"universe") == 0) { - if (narg < 3) error->all(FLERR,"Illegal variable command"); + if (narg < 3) utils::missing_cmd_args(FLERR, "variable universe", error); if (find(arg[0]) >= 0) return; if (nvar == maxvar) grow(); style[nvar] = UNIVERSE; @@ -253,8 +255,10 @@ void Variable::set(int narg, char **arg) data[nvar] = new char*[num[nvar]]; copy(num[nvar],&arg[2],data[nvar]); } else if (strcmp(arg[1],"uloop") == 0) { - if (narg < 3 || narg > 4 || (narg == 4 && strcmp(arg[3],"pad") != 0)) - error->all(FLERR,"Illegal variable command"); + if (narg < 3 || narg > 4) + error->all(FLERR,"Illegal variable command: expected 3 or 4 arguments but found {}", narg); + if (narg == 4 && strcmp(arg[3],"pad") != 0) + error->all(FLERR, "Invalid variable uloop argument: {}", arg[3]); if (find(arg[0]) >= 0) return; if (nvar == maxvar) grow(); style[nvar] = ULOOP; @@ -292,7 +296,7 @@ void Variable::set(int narg, char **arg) // data = 1 value, string to eval } else if (strcmp(arg[1],"string") == 0) { - if (narg != 3) error->all(FLERR,"Illegal variable command"); + if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg); int maxcopy = strlen(arg[2]) + 1; int maxwork = maxcopy; @@ -326,7 +330,7 @@ void Variable::set(int narg, char **arg) // data = 1 value, string to eval } else if (strcmp(arg[1],"getenv") == 0) { - if (narg != 3) error->all(FLERR,"Illegal variable command"); + if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg); if (find(arg[0]) >= 0) { if (style[find(arg[0])] != GETENV) error->all(FLERR,"Cannot redefine variable as a different style"); @@ -346,7 +350,7 @@ void Variable::set(int narg, char **arg) // data = 1 value, string to eval } else if (strcmp(arg[1],"file") == 0) { - if (narg != 3) error->all(FLERR,"Illegal variable command"); + if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg); if (find(arg[0]) >= 0) return; if (nvar == maxvar) grow(); style[nvar] = SCALARFILE; @@ -364,7 +368,7 @@ void Variable::set(int narg, char **arg) // data = nullptr } else if (strcmp(arg[1],"atomfile") == 0) { - if (narg != 3) error->all(FLERR,"Illegal variable command"); + if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg); if (find(arg[0]) >= 0) return; if (nvar == maxvar) grow(); style[nvar] = ATOMFILE; @@ -384,7 +388,7 @@ void Variable::set(int narg, char **arg) // 3rd is filled on retrieval } else if (strcmp(arg[1],"format") == 0) { - if (narg != 4) error->all(FLERR,"Illegal variable command"); + if (narg != 4) error->all(FLERR,"Illegal variable command: expected 4 arguments but found {}", narg); if (find(arg[0]) >= 0) return; if (nvar == maxvar) grow(); style[nvar] = FORMAT; @@ -404,7 +408,7 @@ void Variable::set(int narg, char **arg) // data = 2 values, 1st is string to eval, 2nd is filled on retrieval } else if (strcmp(arg[1],"equal") == 0) { - if (narg != 3) error->all(FLERR,"Illegal variable command"); + if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg); int ivar = find(arg[0]); if (ivar >= 0) { if (style[ivar] != EQUAL) @@ -430,7 +434,7 @@ void Variable::set(int narg, char **arg) // data = 1 value, string to eval } else if (strcmp(arg[1],"atom") == 0) { - if (narg != 3) error->all(FLERR,"Illegal variable command"); + if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg); int ivar = find(arg[0]); if (ivar >= 0) { if (style[ivar] != ATOM) @@ -454,7 +458,7 @@ void Variable::set(int narg, char **arg) // data = 1 value, string to eval } else if (strcmp(arg[1],"vector") == 0) { - if (narg != 3) error->all(FLERR,"Illegal variable command"); + if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg); int ivar = find(arg[0]); if (ivar >= 0) { if (style[ivar] != VECTOR) @@ -478,7 +482,7 @@ void Variable::set(int narg, char **arg) // data = 2 values, 1st is Python func to invoke, 2nd is filled by invoke } else if (strcmp(arg[1],"python") == 0) { - if (narg != 3) error->all(FLERR,"Illegal variable command"); + if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg); if (!python->is_enabled()) error->all(FLERR,"LAMMPS is not built with Python embedded"); int ivar = find(arg[0]); @@ -507,7 +511,7 @@ void Variable::set(int narg, char **arg) // dvalue = numeric initialization via platform::walltime() } else if (strcmp(arg[1],"timer") == 0) { - if (narg != 2) error->all(FLERR,"Illegal variable command"); + if (narg != 2) error->all(FLERR,"Illegal variable command: expected 2 arguments but found {}", narg); int ivar = find(arg[0]); if (ivar >= 0) { if (style[ivar] != TIMER) @@ -531,7 +535,7 @@ void Variable::set(int narg, char **arg) // dvalue = numeric initialization from 2nd arg, reset by internal_set() } else if (strcmp(arg[1],"internal") == 0) { - if (narg != 3) error->all(FLERR,"Illegal variable command"); + if (narg != 3) error->all(FLERR,"Illegal variable command: expected 3 arguments but found {}", narg); int ivar = find(arg[0]); if (ivar >= 0) { if (style[ivar] != INTERNAL) @@ -551,7 +555,7 @@ void Variable::set(int narg, char **arg) // unrecognized variable style - } else error->all(FLERR,"Illegal variable command"); + } else error->all(FLERR,"Unknown variable keyword: {}", arg[1]); // set name of variable, if not replacing one flagged with replaceflag // name must be all alphanumeric chars or underscores @@ -4354,9 +4358,13 @@ int Variable::special_function(char *word, char *contents, Tree **tree, Tree **t } else argstack[nargstack++] = value; } else if (strcmp(word,"extract_setting") == 0) { - if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function in variable formula",ivar); + if (narg != 1) print_var_error(FLERR,"Invalid extract_setting() function syntax in variable formula",ivar); value = lammps_extract_setting(lmp, args[0]); + if (value < 0) { + auto mesg = fmt::format("Unknown setting {} for extract_setting() function in variable formula",args[0]); + print_var_error(FLERR,mesg,ivar); + } // save value in tree or on argstack diff --git a/tools/python/dump2cfg.py b/tools/python/dump2cfg.py index e113d9e635..8966f6a046 100755 --- a/tools/python/dump2cfg.py +++ b/tools/python/dump2cfg.py @@ -11,7 +11,7 @@ import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] -sys.path.append(path) +sys.path.insert(1,path) from dump import dump from cfg import cfg diff --git a/tools/python/dump2pdb.py b/tools/python/dump2pdb.py index c97e09c0a6..ff228ae93b 100755 --- a/tools/python/dump2pdb.py +++ b/tools/python/dump2pdb.py @@ -13,7 +13,7 @@ import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] -sys.path.append(path) +sys.path.insert(1,path) from dump import dump from pdbfile import pdbfile diff --git a/tools/python/dump2xyz.py b/tools/python/dump2xyz.py index b24bc603b9..bf9f1a617f 100755 --- a/tools/python/dump2xyz.py +++ b/tools/python/dump2xyz.py @@ -11,7 +11,7 @@ import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] -sys.path.append(path) +sys.path.insert(1,path) from dump import dump from xyz import xyz diff --git a/tools/python/dumpsort.py b/tools/python/dumpsort.py index 97e3af14f1..205d4de13a 100755 --- a/tools/python/dumpsort.py +++ b/tools/python/dumpsort.py @@ -10,7 +10,7 @@ import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] -sys.path.append(path) +sys.path.insert(1,path) from dump import dump if len(sys.argv) != 4: diff --git a/tools/python/log2txt.py b/tools/python/log2txt.py index e9d9d57255..acc9d61b73 100755 --- a/tools/python/log2txt.py +++ b/tools/python/log2txt.py @@ -14,7 +14,7 @@ from __future__ import print_function import sys,os,argparse path = os.environ["LAMMPS_PYTHON_TOOLS"] -sys.path.append(path) +sys.path.insert(1,path) from log import log # set up arg parser diff --git a/tools/python/logplot.py b/tools/python/logplot.py index 560d8442d9..858304f289 100755 --- a/tools/python/logplot.py +++ b/tools/python/logplot.py @@ -10,7 +10,7 @@ import sys,os,code path = os.environ["LAMMPS_PYTHON_TOOLS"] -sys.path.append(path) +sys.path.insert(1,path) from log import log from gnu import gnu diff --git a/tools/python/neb_combine.py b/tools/python/neb_combine.py index f94bea4875..92a8b3f6f7 100755 --- a/tools/python/neb_combine.py +++ b/tools/python/neb_combine.py @@ -11,7 +11,7 @@ import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] -sys.path.append(path) +sys.path.insert(1,path) from dump import dump # parse args diff --git a/tools/python/neb_final.py b/tools/python/neb_final.py index ec9fc2e8f7..6ba462df44 100755 --- a/tools/python/neb_final.py +++ b/tools/python/neb_final.py @@ -11,7 +11,7 @@ import sys,os path = os.environ["LAMMPS_PYTHON_TOOLS"] -sys.path.append(path) +sys.path.insert(1,path) from dump import dump # parse args diff --git a/tools/python/pizza/dump.py b/tools/python/pizza/dump.py index 01685cf582..92df8fde6e 100644 --- a/tools/python/pizza/dump.py +++ b/tools/python/pizza/dump.py @@ -17,8 +17,8 @@ oneline = "Read, write, manipulate dump files and particle attributes" docstr = """ d = dump("dump.one") read in one or more dump files d = dump("dump.1 dump.2.gz") can be gzipped -d = dump("dump.*") wildcard expands to multiple files -d = dump("dump.*",0) two args = store filenames, but don't read +d = dump("dump.*") wildcard expands to multiple files +d = dump("dump.*",0) two args = store filenames, but don't read incomplete and duplicate snapshots are deleted if atoms have 5 or 8 columns, assign id,type,x,y,z (ix,iy,iz) @@ -36,12 +36,13 @@ d.map(1,"id",3,"x") assign names to atom columns (1-N) not needed if dump file is self-describing -d.tselect.all() select all timesteps -d.tselect.one(N) select only timestep N -d.tselect.none() deselect all timesteps -d.tselect.skip(M) select every Mth step +d.tselect.all() select all timesteps +d.tselect.one(N) select only timestep N +d.tselect.one(N1,N2,N3) select only timestep N1,N2,N3 +d.tselect.none() deselect all timesteps +d.tselect.skip(M) select every Mth step d.tselect.test("$t >= 100 and $t < 10000") select matching timesteps -d.delete() delete non-selected timesteps +d.delete() delete non-selected timesteps selecting a timestep also selects all atoms in the timestep skip() and test() only select from currently selected timesteps @@ -60,24 +61,24 @@ d.aselect.test("$id > 100 and $type == 2",N) select matching atoms in one step Python comparison syntax: == != < > <= >= and or $name must end with a space -d.write("file") write selected steps/atoms to dump file -d.write("file",head,app) write selected steps/atoms to dump file -d.scatter("tmp") write selected steps/atoms to multiple files +d.write("file") write selected steps/atoms to dump file +d.write("file",head,app) write selected steps/atoms to dump file +d.scatter("tmp") write selected steps/atoms to multiple files write() can be specified with 2 additional flags headd = 0/1 for no/yes snapshot header, app = 0/1 for write vs append scatter() files are given timestep suffix: e.g. tmp.0, tmp.100, etc -d.scale() scale x,y,z to 0-1 for all timesteps -d.scale(100) scale atom coords for timestep N -d.unscale() unscale x,y,z to box size to all timesteps -d.unscale(1000) unscale atom coords for timestep N -d.wrap() wrap x,y,z into periodic box via ix,iy,iz -d.unwrap() unwrap x,y,z out of box via ix,iy,iz -d.owrap("other") wrap x,y,z to same image as another atom -d.sort() sort atoms by atom ID in all selected steps -d.sort("x") sort atoms by column value in all steps -d.sort(1000) sort atoms in timestep N +d.scale() scale x,y,z to 0-1 for all timesteps +d.scale(100) scale atom coords for timestep N +d.unscale() unscale x,y,z to box size to all timesteps +d.unscale(1000) unscale atom coords for timestep N +d.wrap() wrap x,y,z into periodic box via ix,iy,iz +d.unwrap() unwrap x,y,z out of box via ix,iy,iz +d.owrap("other") wrap x,y,z to same image as another atom +d.sort() sort atoms by atom ID in all selected steps +d.sort("x") sort atoms by column value in all steps +d.sort(1000) sort atoms in timestep N scale(), unscale(), wrap(), unwrap(), owrap() operate on all steps and atoms wrap(), unwrap(), owrap() require ix,iy,iz be defined @@ -89,7 +90,7 @@ d.sort(1000) sort atoms in timestep N m1,m2 = d.minmax("type") find min/max values for a column d.set("$ke = $vx * $vx + $vy * $vy") set a column to a computed value d.setv("type",vector) set a column to a vector of values -d.spread("ke",N,"color") 2nd col = N ints spread over 1st col +d.spread("ke",N,"color") 2nd col = N ints spread over 1st col d.clone(1000,"color") clone timestep N values to other steps minmax() operates on selected timesteps and atoms @@ -121,8 +122,8 @@ fx,fy,... = d.vecs(1000,"fx","fy",...) return vector(s) for timestep N index,time,flag = d.iterator(0/1) loop over dump snapshots time,box,atoms,bonds,tris = d.viz(index) return list of viz objects d.atype = "color" set column returned as "type" by viz -d.extra("dump.bond") read bond list from dump file -d.extra(data) extract bond/tri/line list from data +d.extra("dump.bond") read bond list from dump file +d.extra(data) extract bond/tri/line list from data iterator() loops over selected timesteps iterator() called with arg = 0 first time, with arg = 1 on subsequent calls @@ -148,6 +149,7 @@ d.extra(data) extract bond/tri/line list from data # 12/09, David Hart (SNL): allow use of NumPy or Numeric # 03/17, Richard Berger (Temple U): improve Python 3 compatibility, # simplify read_snapshot by using reshape +# 08/22, Axel Kohlmeyer (Temple U): remove Numeric, more Python 2/3 compatibility # ToDo list # try to optimize this line in read_snap: words += f.readline().split() @@ -261,7 +263,7 @@ class dump: snap = self.read_snapshot(f) while snap: self.snaps.append(snap) - print(snap.time,end='') + print(snap.time,end=' ') sys.stdout.flush() snap = self.read_snapshot(f) @@ -298,9 +300,9 @@ class dump: # if snapshots are scaled, unscale them - if (not self.names.has_key("x")) or \ - (not self.names.has_key("y")) or \ - (not self.names.has_key("z")): + if ("x" not in self.names) or \ + ("y" not in self.names) or \ + ("z" not in self.names): print("no unscaling could be performed") elif self.nsnaps > 0: if self.scaled(self.nsnaps-1): self.unscale() @@ -317,8 +319,8 @@ class dump: # if fail, try next file # if new snapshot time stamp already exists, read next snapshot - while 1: - f = open(self.flist[self.nextfile],'rb') + while True: + f = open(self.flist[self.nextfile],'r') f.seek(self.eof) snap = self.read_snapshot(f) if not snap: @@ -355,14 +357,28 @@ class dump: def read_snapshot(self,f): try: snap = Snap() + snap.units = 'unknown' + snap.stime = -1.0 + # read until hitting next "TIMESTEP" item + while True: + try: + item = f.readline().split() + if item[0] == 'ITEM:' and item[1] == 'UNITS': + snap.units = f.readline().split()[0] + if item[0] == 'ITEM:' and item[1] == 'TIME': + snap.time = f.readline().split()[0] + if item[0] == 'ITEM:' and item[1] == 'TIMESTEP': + break + except: + return + + snap.time = int(f.readline().split()[0]) # just grab 1st field item = f.readline() - snap.time = int(f.readline().decode().split()[0]) # just grab 1st field - item = f.readline() - snap.natoms = int(f.readline().decode()) + snap.natoms = int(f.readline()) snap.aselect = np.zeros(snap.natoms) - item = f.readline().decode() + item = f.readline() words = f.readline().split() snap.xlo,snap.xhi = float(words[0]),float(words[1]) words = f.readline().split() @@ -370,7 +386,7 @@ class dump: words = f.readline().split() snap.zlo,snap.zhi = float(words[0]),float(words[1]) - item = f.readline().decode() + item = f.readline() if len(self.names) == 0: words = item.split()[2:] if len(words): @@ -384,12 +400,12 @@ class dump: else: self.names[words[i]] = i if snap.natoms: - words = f.readline().decode().split() + words = f.readline().split() ncol = len(words) for i in range(1,snap.natoms): - words += f.readline().decode().split() + words += f.readline().split() floats = map(float,words) - atom_data = np.array(list(floats),np.float) + atom_data = np.array(list(floats),float) snap.atoms = atom_data.reshape((snap.natoms, ncol)) else: @@ -579,10 +595,10 @@ class dump: def names2str(self): ncol = len(self.snaps[0].atoms[0]) pairs = self.names.items() - values = self.names.values() str = "" for i in range(ncol): - if i in values: str += pairs[values.index(i)][0] + ' ' + for k,v in pairs: + if v == i: str += k + ' ' return str # -------------------------------------------------------------------- @@ -625,7 +641,7 @@ class dump: else: f = open(file,"a") for snap in self.snaps: if not snap.tselect: continue - print(snap.time,end='') + print(snap.time,end=' ') sys.stdout.flush() if header: @@ -660,7 +676,7 @@ class dump: if len(self.snaps): namestr = self.names2str() for snap in self.snaps: if not snap.tselect: continue - print(snap.time,end='') + print(snap.time,end=' ') sys.stdout.flush() file = root + "." + str(snap.time) @@ -714,7 +730,7 @@ class dump: list = re.findall(pattern,eq) lhs = list[0][1:] - if not self.names.has_key(lhs): + if not lhs in self.names: self.newcolumn(lhs) for item in list: @@ -722,7 +738,7 @@ class dump: column = self.names[name] insert = "snap.atoms[i][%d]" % (column) eq = eq.replace(item,insert) - ceq = compile(eq,'','single') + ceq = compile(eq,'','single') for snap in self.snaps: if not snap.tselect: continue @@ -734,7 +750,7 @@ class dump: def setv(self,colname,vec): print("Setting ...") - if not self.names.has_key(colname): + if not colname in self.names: self.newcolumn(colname) icol = self.names[colname] @@ -772,7 +788,7 @@ class dump: def spread(self,old,n,new): iold = self.names[old] - if not self.names.has_key(new): self.newcolumn(new) + if not new in self.names: self.newcolumn(new) inew = self.names[new] min,max = self.minmax(old) @@ -1116,24 +1132,23 @@ class tselect: # -------------------------------------------------------------------- - def one(self,n): + def one(self,*steps): data = self.data + data.nselect = 0 for snap in data.snaps: snap.tselect = 0 - i = data.findtime(n) - data.snaps[i].tselect = 1 - data.nselect = 1 - data.aselect.all() + + for n in steps: + i = data.findtime(n) + data.snaps[i].tselect = 1 + data.nselect += 1 + data.aselect.all() print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps)) # -------------------------------------------------------------------- def none(self): - data = self.data - for snap in data.snaps: - snap.tselect = 0 - data.nselect = 0 - print("%d snapshots selected out of %d" % (data.nselect,data.nsnaps)) + self.one() # -------------------------------------------------------------------- @@ -1156,11 +1171,11 @@ class tselect: def test(self,teststr): data = self.data snaps = data.snaps - cmd = "flag = " + teststr.replace("$t","snaps[i].time") - ccmd = compile(cmd,'','single') + cmd = teststr.replace("$t","snaps[i].time") + ccmd = compile(cmd,'','eval') for i in range(data.nsnaps): if not snaps[i].tselect: continue - exec(ccmd) + flag = eval(ccmd) if not flag: snaps[i].tselect = 0 data.nselect -= 1 @@ -1198,21 +1213,20 @@ class aselect: # replace all $var with snap.atoms references and compile test string pattern = "\$\w*" - list = re.findall(pattern,teststr) - for item in list: + matches = re.findall(pattern,teststr) + for item in matches: name = item[1:] column = data.names[name] insert = "snap.atoms[i][%d]" % column teststr = teststr.replace(item,insert) - cmd = "flag = " + teststr - ccmd = compile(cmd,'','single') + ccmd = compile(teststr,'','eval') if len(args) == 0: # all selected timesteps for snap in data.snaps: if not snap.tselect: continue for i in range(snap.natoms): if not snap.aselect[i]: continue - exec(ccmd) + flag = eval(ccmd) if not flag: snap.aselect[i] = 0 snap.nselect -= 1 diff --git a/tools/python/pizza/log.py b/tools/python/pizza/log.py index 92190ec929..874b70cca1 100644 --- a/tools/python/pizza/log.py +++ b/tools/python/pizza/log.py @@ -13,25 +13,25 @@ from __future__ import print_function oneline = "Read LAMMPS log files and extract thermodynamic data" docstr = """ -l = log("file1") read in one or more log files -l = log("log1 log2.gz") can be gzipped -l = log("file*") wildcard expands to multiple files -l = log("log.lammps",0) two args = store filename, but don't read +l = log("file1") read in one or more log files +l = log("log1 log2.gz") can be gzipped +l = log("file*") wildcard expands to multiple files +l = log("log.lammps",0) two args = store filename, but don't read incomplete and duplicate thermo entries are deleted -time = l.next() read new thermo info from file +time = l.next() read new thermo info from file used with 2-argument constructor to allow reading thermo incrementally return time stamp of last thermo read return -1 if no new thermo since last read -nvec = l.nvec # of vectors of thermo info -nlen = l.nlen length of each vectors -names = l.names list of vector names -t,pe,... = l.get("Time","KE",...) return one or more vectors of values -l.write("file.txt") write all vectors to a file -l.write("file.txt","Time","PE",...) write listed vectors to a file +nvec = l.nvec # of vectors of thermo info +nlen = l.nlen length of each vectors +names = l.names list of vector names +t,pe,... = l.get("Time","KE",...) return one or more vectors of values +l.write("file.txt",0) write all vectors to a file, done write header comment +l.write("file.txt",1,"Time","PE",...) write listed vectors to a file, include header comment get and write allow abbreviated (uniquely) vector names """ @@ -71,6 +71,7 @@ class log: self.names = [] self.ptr = {} self.data = [] + self.style = -1 # flist = list of all log file names @@ -78,14 +79,14 @@ class log: self.flist = [] for word in words: self.flist += glob.glob(word) if len(self.flist) == 0 and len(arglist) == 1: - raise Exception("no log file specified") + raise ValueError("No log files specified or specified files do not exist") if len(arglist) == 1: self.increment = 0 self.read_all() else: if len(self.flist) > 1: - raise Exception("can only incrementally read one log file") + raise ValueError("Can only read one log file incrementally") self.increment = 1 self.eof = 0 @@ -113,7 +114,9 @@ class log: if not self.increment: raise Exception("cannot read incrementally") if self.nvec == 0: - try: open(self.flist[0],'r') + try: + fp = open(self.flist[0],'r') + fp.close() except: return -1 self.read_header(self.flist[0]) if self.nvec == 0: return -1 @@ -125,7 +128,7 @@ class log: def get(self,*keys): if len(keys) == 0: - raise Exception( "no log vectors specified" ) + raise Exception("no log vectors specified" ) colmap = [] for key in keys: @@ -140,7 +143,7 @@ class log: if count == 1: colmap.append(index) else: - raise Exception( "unique log vector %s not found" % key) + raise ValueError("unique log vector %s not found" % key) vecs = [] for i in range(len(keys)): @@ -209,14 +212,16 @@ class log: # -------------------------------------------------------------------- - def read_header(self,file): + def read_header(self, file): str_multi = "----- Step" str_one = "Step " if file[-3:] == ".gz": - txt = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r').read() + fp = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r') + txt = fp.read() else: - txt = open(file).read() + fp = open(file) + txt = fp.read() if txt.find(str_multi) >= 0: self.firststr = str_multi @@ -225,6 +230,7 @@ class log: self.firststr = str_one self.style = 2 else: + fp.close() return if self.style == 1: @@ -251,6 +257,7 @@ class log: self.ptr[words[i]] = i self.nvec = len(self.names) + fp.close() # -------------------------------------------------------------------- @@ -261,9 +268,9 @@ class log: file = arglist[0] if file[-3:] == ".gz": - f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'rb') + f = popen("%s -c %s" % (PIZZA_GUNZIP,file),'r') else: - f = open(file,'rb') + f = open(file,'r') if len(arglist) == 2: f.seek(arglist[1]) txt = f.read() @@ -281,12 +288,12 @@ class log: # set start = position in file to start looking for next chunk # rewind eof if final entry is incomplete - s1 = txt.find(self.firststr.encode('utf-8'),start) - s2 = txt.find("Loop time of".encode('utf-8'),start+1) + s1 = txt.find(self.firststr,start) + s2 = txt.find("Loop time of",start+1) if s1 >= 0 and s2 >= 0 and s1 < s2: # found s1,s2 with s1 before s2 if self.style == 2: - s1 = txt.find("\n".encode('utf-8'),s1) + 1 + s1 = txt.find("\n",s1) + 1 elif s1 >= 0 and s2 >= 0 and s2 < s1: # found s1,s2 with s2 before s1 s1 = 0 elif s1 == -1 and s2 >= 0: # found s2, but no s1 @@ -295,25 +302,25 @@ class log: elif s1 >= 0 and s2 == -1: # found s1, but no s2 last = 1 if self.style == 1: - s2 = txt.rfind("\n--".encode('utf-8'),s1) + 1 + s2 = txt.rfind("\n--",s1) + 1 else: - s1 = txt.find("\n".encode('utf-8'),s1) + 1 - s2 = txt.rfind("\n".encode('utf-8'),s1) + 1 + s1 = txt.find("\n",s1) + 1 + s2 = txt.rfind("\n",s1) + 1 eof -= len(txt) - s2 elif s1 == -1 and s2 == -1: # found neither # could be end-of-file section # or entire read was one chunk - if txt.find("Loop time of".encode('utf-8'),start) == start: # end of file, so exit + if txt.find("Loop time of",start) == start: # end of file, so exit eof -= len(txt) - start # reset eof to "Loop" break last = 1 # entire read is a chunk s1 = 0 if self.style == 1: - s2 = txt.rfind("\n--".encode('utf-8'),s1) + 1 + s2 = txt.rfind("\n--",s1) + 1 else: - s2 = txt.rfind("\n".encode('utf-8'),s1) + 1 + s2 = txt.rfind("\n",s1) + 1 eof -= len(txt) - s2 if s1 == s2: break @@ -324,7 +331,7 @@ class log: # parse each entry for numeric fields, append to data if self.style == 1: - sections = chunk.split("\n--".encode('utf-8')) + sections = chunk.split("\n--") pat1 = re.compile("Step\s*(\S*)\s") pat2 = re.compile("=\s*(\S*)") for section in sections: @@ -334,7 +341,7 @@ class log: self.data.append(list(map(float,words))) else: - lines = chunk.split("\n".encode('utf-8')) + lines = chunk.split("\n") for line in lines: words = line.split() self.data.append(list(map(float,words))) diff --git a/tools/python/pizza/pdbfile.py b/tools/python/pizza/pdbfile.py index 7ae3546faf..893d7d8e58 100644 --- a/tools/python/pizza/pdbfile.py +++ b/tools/python/pizza/pdbfile.py @@ -287,7 +287,7 @@ class pdbfile: if len(self.files): for atom in atoms: id = atom[0] - if self.atomlines.has_key(id): + if id in self.atomlines: (begin,end) = self.atomlines[id] line = "%s%8.3f%8.3f%8.3f%s" % (begin,atom[2],atom[3],atom[4],end) print(line,file=f,end='') diff --git a/tools/vim/lammps.vim b/tools/vim/lammps.vim index a34fa53cbc..008ae1ee3f 100644 --- a/tools/vim/lammps.vim +++ b/tools/vim/lammps.vim @@ -62,3 +62,4 @@ if !exists("did_lammps_syntax_inits") endif let b:current_syntax = "lammps" +" vim: set expandtab diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt index deeee00f71..297bd11054 100644 --- a/unittest/commands/CMakeLists.txt +++ b/unittest/commands/CMakeLists.txt @@ -29,6 +29,10 @@ add_executable(test_delete_atoms test_delete_atoms.cpp) target_link_libraries(test_delete_atoms PRIVATE lammps GTest::GMock) add_test(NAME DeleteAtoms COMMAND test_delete_atoms) +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_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_compute_global.cpp b/unittest/commands/test_compute_global.cpp index e21acdbca0..95164d4a09 100644 --- a/unittest/commands/test_compute_global.cpp +++ b/unittest/commands/test_compute_global.cpp @@ -26,8 +26,6 @@ // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; -using LAMMPS_NS::utils::split_words; - namespace LAMMPS_NS { #define STRINGIFY(val) XSTR(val) @@ -296,7 +294,6 @@ TEST_F(ComputeGlobalTest, Reduction) EXPECT_DOUBLE_EQ(rep[2], 26); EXPECT_DOUBLE_EQ(rep[3], max[0]); } - } // namespace LAMMPS_NS int main(int argc, char **argv) @@ -304,12 +301,12 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) + 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 env = split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/commands/test_delete_atoms.cpp b/unittest/commands/test_delete_atoms.cpp index 34498e9fa2..2a7cab4718 100644 --- a/unittest/commands/test_delete_atoms.cpp +++ b/unittest/commands/test_delete_atoms.cpp @@ -31,9 +31,6 @@ // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; -using LAMMPS_NS::MathConst::MY_PI; -using LAMMPS_NS::utils::split_words; - namespace LAMMPS_NS { using ::testing::ContainsRegex; using ::testing::ExitedWithCode; @@ -164,12 +161,12 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) + 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 env = split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp index a5c1a50f41..8247675b82 100644 --- a/unittest/commands/test_groups.cpp +++ b/unittest/commands/test_groups.cpp @@ -316,13 +316,12 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) - std::cout << "Warning: using OpenMPI without exceptions. " - "Death tests will be skipped\n"; + 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 env = split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp index 953b4e5a00..1bb070ad6c 100644 --- a/unittest/commands/test_kim_commands.cpp +++ b/unittest/commands/test_kim_commands.cpp @@ -683,13 +683,12 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) - std::cout << "Warning: using OpenMPI without exceptions. " - "Death tests will be skipped\n"; + 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 env = split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp index 4f314b1669..257fe6a596 100644 --- a/unittest/commands/test_lattice_region.cpp +++ b/unittest/commands/test_lattice_region.cpp @@ -32,8 +32,6 @@ // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; -using LAMMPS_NS::utils::split_words; - namespace LAMMPS_NS { using ::testing::ContainsRegex; using ::testing::ExitedWithCode; @@ -45,7 +43,9 @@ protected: { testbinary = "LatticeRegionTest"; LAMMPSTest::SetUp(); - command("units metal"); + HIDE_OUTPUT([&] { + command("units metal"); + }); } }; @@ -63,7 +63,7 @@ TEST_F(LatticeRegionTest, lattice_none) ASSERT_EQ(lattice->basis, nullptr); TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice");); - TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice xxx");); + TEST_FAILURE(".*ERROR: Unknown lattice keyword: xxx.*", command("lattice xxx");); TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice none 1.0 origin");); TEST_FAILURE(".*ERROR: Expected floating point.*", command("lattice none xxx");); @@ -114,10 +114,11 @@ TEST_F(LatticeRegionTest, lattice_sc) ASSERT_EQ(lattice->basis[0][1], 0.0); ASSERT_EQ(lattice->basis[0][2], 0.0); - TEST_FAILURE(".*ERROR: Illegal lattice command.*", + TEST_FAILURE(".*ERROR: Invalid lattice origin argument: 1.*", command("lattice sc 1.0 origin 1.0 1.0 1.0");); - TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice sc 1.0 origin 1.0");); - TEST_FAILURE(".*ERROR: Illegal lattice command.*", + TEST_FAILURE(".*ERROR: Illegal lattice origin command: missing argument.*", + command("lattice sc 1.0 origin 1.0");); + TEST_FAILURE(".*ERROR: Unknown lattice keyword: xxx.*", command("lattice sc 1.0 origin 0.0 0.0 0.0 xxx");); TEST_FAILURE(".*ERROR: Expected floating point.*", command("lattice sc 1.0 origin xxx 1.0 1.0");); @@ -195,11 +196,12 @@ TEST_F(LatticeRegionTest, lattice_fcc) ASSERT_EQ(lattice->basis[3][1], 0.5); ASSERT_EQ(lattice->basis[3][2], 0.5); - TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*", + TEST_FAILURE(".*ERROR: Invalid basis option in lattice command for non-custom style.*", command("lattice fcc 1.0 basis 0.0 0.0 0.0");); - TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*", + TEST_FAILURE(".*ERROR: Invalid a1 option in lattice command for non-custom style.*", command("lattice fcc 1.0 a1 0.0 1.0 0.0");); - TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice fcc 1.0 orient w 1 0 0");); + TEST_FAILURE(".*ERROR: Unknown lattice orient argument: w.*", + command("lattice fcc 1.0 orient w 1 0 0");); BEGIN_HIDE_OUTPUT(); command("dimension 2"); @@ -241,9 +243,9 @@ TEST_F(LatticeRegionTest, lattice_hcp) ASSERT_EQ(lattice->a3[1], 0.0); ASSERT_DOUBLE_EQ(lattice->a3[2], sqrt(8.0 / 3.0)); - TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*", + TEST_FAILURE(".*ERROR: Invalid a2 option in lattice command for non-custom style.*", command("lattice hcp 1.0 a2 0.0 1.0 0.0");); - TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*", + TEST_FAILURE(".*ERROR: Invalid a3 option in lattice command for non-custom style.*", command("lattice hcp 1.0 a3 0.0 1.0 0.0");); BEGIN_HIDE_OUTPUT(); command("dimension 2"); @@ -452,9 +454,9 @@ TEST_F(LatticeRegionTest, lattice_custom) ASSERT_DOUBLE_EQ(lattice->a3[1], 0.0); ASSERT_DOUBLE_EQ(lattice->a3[2], 4.34 * sqrt(8.0 / 3.0)); - TEST_FAILURE(".*ERROR: Illegal lattice command.*", + TEST_FAILURE(".*ERROR: Invalid lattice basis argument: -0.1.*", command("lattice custom 1.0 basis -0.1 0 0");); - TEST_FAILURE(".*ERROR: Illegal lattice command.*", + TEST_FAILURE(".*ERROR: Invalid lattice basis argument: 1.*", command("lattice custom 1.0 basis 0.0 1.0 0");); BEGIN_HIDE_OUTPUT(); @@ -630,13 +632,12 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) - std::cout << "Warning: using OpenMPI without exceptions. " - "Death tests will be skipped\n"; + 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 env = split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/commands/test_regions.cpp b/unittest/commands/test_regions.cpp index 36d251e542..2ced0c45f5 100644 --- a/unittest/commands/test_regions.cpp +++ b/unittest/commands/test_regions.cpp @@ -30,8 +30,6 @@ // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; -using LAMMPS_NS::utils::split_words; - namespace LAMMPS_NS { using ::testing::ExitedWithCode; using ::testing::StrEq; @@ -279,12 +277,12 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) + 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 env = split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/commands/test_reset_ids.cpp b/unittest/commands/test_reset_ids.cpp index 1506f9a892..cd311616aa 100644 --- a/unittest/commands/test_reset_ids.cpp +++ b/unittest/commands/test_reset_ids.cpp @@ -29,8 +29,6 @@ // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; -using LAMMPS_NS::utils::split_words; - namespace LAMMPS_NS { #define GETIDX(i) lmp->atom->map(i) @@ -677,7 +675,6 @@ TEST_F(ResetMolIDsTest, FailOnlyMolecular) END_HIDE_OUTPUT(); TEST_FAILURE(".*ERROR: Can only use reset_mol_ids.*", command("reset_mol_ids all");); } - } // namespace LAMMPS_NS int main(int argc, char **argv) @@ -685,13 +682,12 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) - std::cout << "Warning: using OpenMPI without exceptions. " - "Death tests will be skipped\n"; + 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 env = split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/commands/test_set_property.cpp b/unittest/commands/test_set_property.cpp new file mode 100644 index 0000000000..f5e290c671 --- /dev/null +++ b/unittest/commands/test_set_property.cpp @@ -0,0 +1,433 @@ +/* ---------------------------------------------------------------------- + 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 "math_const.h" +#include "modify.h" + +#include "../testing/core.h" +#include "gmock/gmock.h" +#include "gtest/gtest.h" + +// 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 SetTest : public LAMMPSTest { +protected: + Atom *atom; + Domain *domain; + void SetUp() override + { + testbinary = "SetTest"; + args = {"-log", "none", "-echo", "screen", "-nocite", "-v", "num", "1"}; + LAMMPSTest::SetUp(); + atom = lmp->atom; + domain = lmp->domain; + } + + void TearDown() override { LAMMPSTest::TearDown(); } + + void atomic_system(const std::string &atom_style, const std::string units = "real") + { + BEGIN_HIDE_OUTPUT(); + command("atom_style " + atom_style); + command("atom_modify map array"); + command("units " + units); + command("lattice sc 1.0 origin 0.125 0.125 0.125"); + command("region box block 0 2 0 2 0 2"); + command("create_box 8 box"); + command("create_atoms 1 box"); + command("mass * 1.0"); + command("region left block 0.0 1.0 INF INF INF INF"); + command("region right block 1.0 2.0 INF INF INF INF"); + command("region top block INF INF 0.0 1.0 INF INF"); + command("region bottom block INF INF 1.0 2.0 INF INF"); + command("region front block INF INF INF INF 0.0 1.0"); + command("region back block INF INF INF 1.0 2.0 INF"); + command("group top region top"); + command("group bottom region bottom"); + END_HIDE_OUTPUT(); + } +}; + +TEST_F(SetTest, NoBoxNoAtoms) +{ + ASSERT_EQ(atom->natoms, 0); + ASSERT_EQ(domain->box_exist, 0); + TEST_FAILURE(".*ERROR: Set command before simulation box is.*", command("set type 1 x 0.0");); + + BEGIN_HIDE_OUTPUT(); + command("region box block 0 2 0 2 0 2"); + command("create_box 1 box"); + END_HIDE_OUTPUT(); + TEST_FAILURE(".*ERROR: Set command on system without atoms.*", command("set type 1 x 0.0");); + + BEGIN_HIDE_OUTPUT(); + command("create_atoms 1 single 0.5 0.5 0.5"); + command("compute 0 all property/atom proc"); + END_HIDE_OUTPUT(); + auto compute = lmp->modify->get_compute_by_id("0"); + compute->compute_peratom(); + ASSERT_EQ(compute->vector_atom[0], 0); + + TEST_FAILURE(".*ERROR: Illegal set command: need at least four.*", command("set type 1 x");); + TEST_FAILURE(".*ERROR: Unknown set command style: xxx.*", command("set xxx 1 x 0.0");); + TEST_FAILURE(".*ERROR: Set keyword or custom property yyy does not exist.*", + command("set type 1 yyy 0.0");); + + TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom for atom style atomic.*", + command("set atom * spin/atom 1.0 1.0 0.0 0.0");); + TEST_FAILURE(".*ERROR: Cannot set attribute spin/atom/random for atom style atomic.*", + command("set atom * spin/atom/random 436273456 1.0");); + + TEST_FAILURE(".*ERROR: Illegal compute property/atom command: missing argument.*", + command("compute 1 all property/atom");); + TEST_FAILURE(".*ERROR: Compute property/atom mol is not available.*", + command("compute 1 all property/atom mol");); +} + +TEST_F(SetTest, StylesTypes) +{ + atomic_system("molecular"); + ASSERT_EQ(atom->natoms, 8); + + BEGIN_HIDE_OUTPUT(); + command("set group all mol 1"); + command("set group top type 2"); + command("set region back type 3"); + command("set region left mol 2"); + command("compute 1 all property/atom id type mol"); + END_HIDE_OUTPUT(); + + auto compute = lmp->modify->get_compute_by_id("1"); + ASSERT_NE(compute, nullptr); + compute->compute_peratom(); + + ASSERT_EQ(atom->type[0], 2); + ASSERT_EQ(atom->type[1], 2); + ASSERT_EQ(atom->type[2], 1); + ASSERT_EQ(atom->type[3], 1); + ASSERT_EQ(atom->type[4], 2); + ASSERT_EQ(atom->type[5], 2); + ASSERT_EQ(atom->type[6], 1); + ASSERT_EQ(atom->type[7], 1); + + ASSERT_EQ(atom->molecule[0], 2); + ASSERT_EQ(atom->molecule[1], 1); + ASSERT_EQ(atom->molecule[2], 2); + ASSERT_EQ(atom->molecule[3], 1); + ASSERT_EQ(atom->molecule[4], 2); + ASSERT_EQ(atom->molecule[5], 1); + ASSERT_EQ(atom->molecule[6], 2); + ASSERT_EQ(atom->molecule[7], 1); + + // atom ID + ASSERT_EQ(compute->array_atom[0][0], 1); + ASSERT_EQ(compute->array_atom[1][0], 2); + ASSERT_EQ(compute->array_atom[2][0], 3); + ASSERT_EQ(compute->array_atom[3][0], 4); + ASSERT_EQ(compute->array_atom[4][0], 5); + ASSERT_EQ(compute->array_atom[5][0], 6); + ASSERT_EQ(compute->array_atom[6][0], 7); + ASSERT_EQ(compute->array_atom[7][0], 8); + + // atom type + ASSERT_EQ(compute->array_atom[0][1], 2); + ASSERT_EQ(compute->array_atom[1][1], 2); + ASSERT_EQ(compute->array_atom[2][1], 1); + ASSERT_EQ(compute->array_atom[3][1], 1); + ASSERT_EQ(compute->array_atom[4][1], 2); + ASSERT_EQ(compute->array_atom[5][1], 2); + ASSERT_EQ(compute->array_atom[6][1], 1); + ASSERT_EQ(compute->array_atom[7][1], 1); + + // mol ID + ASSERT_EQ(compute->array_atom[0][2], 2); + ASSERT_EQ(compute->array_atom[1][2], 1); + ASSERT_EQ(compute->array_atom[2][2], 2); + ASSERT_EQ(compute->array_atom[3][2], 1); + ASSERT_EQ(compute->array_atom[4][2], 2); + ASSERT_EQ(compute->array_atom[5][2], 1); + ASSERT_EQ(compute->array_atom[6][2], 2); + ASSERT_EQ(compute->array_atom[7][2], 1); + + BEGIN_HIDE_OUTPUT(); + command("set mol 1 type 4"); + command("set atom 4*7 type 5"); + END_HIDE_OUTPUT(); + ASSERT_EQ(atom->type[0], 2); + ASSERT_EQ(atom->type[1], 4); + ASSERT_EQ(atom->type[2], 1); + ASSERT_EQ(atom->type[3], 5); + ASSERT_EQ(atom->type[4], 5); + ASSERT_EQ(atom->type[5], 5); + ASSERT_EQ(atom->type[6], 5); + ASSERT_EQ(atom->type[7], 4); + + BEGIN_HIDE_OUTPUT(); + command("variable rev atom 9-id"); + command("set group all type v_rev"); + END_HIDE_OUTPUT(); + ASSERT_EQ(atom->type[0], 8); + ASSERT_EQ(atom->type[1], 7); + ASSERT_EQ(atom->type[2], 6); + ASSERT_EQ(atom->type[3], 5); + ASSERT_EQ(atom->type[4], 4); + ASSERT_EQ(atom->type[5], 3); + ASSERT_EQ(atom->type[6], 2); + ASSERT_EQ(atom->type[7], 1); + + BEGIN_HIDE_OUTPUT(); + command("set group all type 1"); + command("set group all type/fraction 2 0.5 453246"); + END_HIDE_OUTPUT(); + int sum = 0; + for (int i = 0; i < 8; ++i) + sum += (atom->type[i] == 2) ? 1 : 0; + ASSERT_EQ(sum, 4); + + BEGIN_HIDE_OUTPUT(); + command("set group all type 1"); + command("set group all type/ratio 2 0.5 5784536"); + END_HIDE_OUTPUT(); + sum = 0; + for (int i = 0; i < 8; ++i) + sum += (atom->type[i] == 2) ? 1 : 0; + ASSERT_EQ(sum, 4); + + BEGIN_HIDE_OUTPUT(); + command("set group all type 1"); + command("set group all type/subset 2 4 784536"); + END_HIDE_OUTPUT(); + sum = 0; + for (int i = 0; i < 8; ++i) + sum += (atom->type[i] == 2) ? 1 : 0; + ASSERT_EQ(sum, 4); + + TEST_FAILURE(".*ERROR: Numeric index 9 is out of bounds .1-8.*", command("set type 9 x 0.0");); + TEST_FAILURE(".*ERROR: Invalid range string: 3:10.*", command("set type 3:10 x 0.0");); + TEST_FAILURE(".*ERROR: Could not find set group ID nope.*", command("set group nope x 0.0");); +} + +TEST_F(SetTest, PosVelCharge) +{ + atomic_system("charge"); + ASSERT_EQ(atom->natoms, 8); + + BEGIN_HIDE_OUTPUT(); + command("set group top charge 1.0"); + command("set atom 5*8 charge -1.0"); + END_HIDE_OUTPUT(); + ASSERT_EQ(atom->q[0], 1); + ASSERT_EQ(atom->q[1], 1); + ASSERT_EQ(atom->q[2], 0); + ASSERT_EQ(atom->q[3], 0); + ASSERT_EQ(atom->q[4], -1); + ASSERT_EQ(atom->q[5], -1); + ASSERT_EQ(atom->q[6], -1); + ASSERT_EQ(atom->q[7], -1); + + BEGIN_HIDE_OUTPUT(); + command("variable xpos atom 0.5-x"); + command("variable ypos atom y*0.5"); + command("set atom * x v_xpos y v_ypos z 0.5"); + command("set group all vx v_xpos vy v_ypos vz 0.5"); + END_HIDE_OUTPUT(); + ASSERT_EQ(atom->x[0][0], 0.375); + ASSERT_EQ(atom->x[0][1], 0.0625); + ASSERT_EQ(atom->x[0][2], 0.5); + ASSERT_EQ(atom->x[1][0], -0.625); + ASSERT_EQ(atom->x[1][1], 0.0625); + ASSERT_EQ(atom->x[1][2], 0.5); + ASSERT_EQ(atom->x[2][0], 0.375); + ASSERT_EQ(atom->x[2][1], 0.5625); + ASSERT_EQ(atom->x[2][2], 0.5); + ASSERT_EQ(atom->x[3][0], -0.625); + ASSERT_EQ(atom->x[3][1], 0.5625); + ASSERT_EQ(atom->x[3][2], 0.5); + ASSERT_EQ(atom->x[4][0], 0.375); + ASSERT_EQ(atom->x[4][1], 0.0625); + ASSERT_EQ(atom->x[4][2], 0.5); + ASSERT_EQ(atom->x[5][0], -0.625); + ASSERT_EQ(atom->x[5][1], 0.0625); + ASSERT_EQ(atom->x[5][2], 0.5); + ASSERT_EQ(atom->x[6][0], 0.375); + ASSERT_EQ(atom->x[6][1], 0.5625); + ASSERT_EQ(atom->x[6][2], 0.5); + ASSERT_EQ(atom->x[7][0], -0.625); + ASSERT_EQ(atom->x[7][1], 0.5625); + ASSERT_EQ(atom->x[7][2], 0.5); + + ASSERT_EQ(atom->v[0][0], 0.125); + ASSERT_EQ(atom->v[0][1], 0.03125); + ASSERT_EQ(atom->v[0][2], 0.5); + ASSERT_EQ(atom->v[1][0], 1.125); + ASSERT_EQ(atom->v[1][1], 0.03125); + ASSERT_EQ(atom->v[1][2], 0.5); + ASSERT_EQ(atom->v[2][0], 0.125); + ASSERT_EQ(atom->v[2][1], 0.28125); + ASSERT_EQ(atom->v[2][2], 0.5); + ASSERT_EQ(atom->v[3][0], 1.125); + ASSERT_EQ(atom->v[3][1], 0.28125); + ASSERT_EQ(atom->v[3][2], 0.5); + ASSERT_EQ(atom->v[4][0], 0.125); + ASSERT_EQ(atom->v[4][1], 0.03125); + ASSERT_EQ(atom->v[4][2], 0.5); + ASSERT_EQ(atom->v[5][0], 1.125); + ASSERT_EQ(atom->v[5][1], 0.03125); + ASSERT_EQ(atom->v[5][2], 0.5); + ASSERT_EQ(atom->v[6][0], 0.125); + ASSERT_EQ(atom->v[6][1], 0.28125); + ASSERT_EQ(atom->v[6][2], 0.5); + ASSERT_EQ(atom->v[7][0], 1.125); + ASSERT_EQ(atom->v[7][1], 0.28125); + ASSERT_EQ(atom->v[7][2], 0.5); +} + +TEST_F(SetTest, SpinPackage) +{ + if (!Info::has_package("SPIN")) GTEST_SKIP(); + atomic_system("spin"); + ASSERT_EQ(atom->natoms, 8); + + BEGIN_HIDE_OUTPUT(); + 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; + 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); + ASSERT_EQ(atom->sp[0][3], 0.5); + ASSERT_EQ(atom->sp[1][0], vx * norm); + ASSERT_EQ(atom->sp[1][1], vy * norm); + ASSERT_EQ(atom->sp[1][2], vz * norm); + ASSERT_EQ(atom->sp[1][3], 0.5); + ASSERT_NE(atom->sp[7][0], 0.0); + ASSERT_NE(atom->sp[7][1], 0.0); + ASSERT_NE(atom->sp[7][2], 0.0); + ASSERT_EQ(atom->sp[7][3], 0.25); + + for (int i = 2; i < 7; ++i) + for (int j = 0; j < 4; ++j) + ASSERT_EQ(atom->sp[i][j], 0); + + TEST_FAILURE(".*ERROR: Invalid spin magnitude -0.1 in set spin/atom command.*", + command("set atom * spin/atom -0.1 1.0 0.0 0.0");); + TEST_FAILURE(".*ERROR: At least one spin vector component must be non-zero.*", + command("set atom * spin/atom 1.0 0.0 0.0 0.0");); + TEST_FAILURE(".*ERROR: Invalid spin magnitude -0.2 in set spin/atom/random command.*", + command("set atom * spin/atom/random 436273456 -0.2");); + TEST_FAILURE(".*ERROR: Invalid random number seed 0 in set spin/atom/random command.*", + command("set atom * spin/atom/random 0 1.0");); +} + +TEST_F(SetTest, EffPackage) +{ + if (!Info::has_package("EFF")) GTEST_SKIP(); + atomic_system("electron"); + ASSERT_EQ(atom->natoms, 8); + + BEGIN_HIDE_OUTPUT(); + command("set atom 1*2 spin/electron -1"); + command("set atom 3*4 spin/electron 1"); + command("set atom 5 spin/electron 0"); + command("set atom 6 spin/electron 2"); + command("set atom 7* spin/electron 3"); + command("set region left radius/electron 0.5"); + command("set region right radius/electron 1.0"); + command("compute 2 all property/atom espin eradius"); + END_HIDE_OUTPUT(); + + auto compute = lmp->modify->get_compute_by_id("2"); + 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(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");); + TEST_FAILURE(".*ERROR on proc 0: Incorrect value for electron radius: -0.5.*", + command("set atom * radius/electron -0.5");); +} + +} // 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 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_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp index c58efcd9ea..5889f09eb0 100644 --- a/unittest/commands/test_simple_commands.cpp +++ b/unittest/commands/test_simple_commands.cpp @@ -36,8 +36,6 @@ // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; -using LAMMPS_NS::utils::split_words; - namespace LAMMPS_NS { using ::testing::ContainsRegex; using ::testing::ExitedWithCode; @@ -81,7 +79,7 @@ TEST_F(SimpleCommandsTest, Echo) ASSERT_EQ(lmp->input->echo_log, 1); TEST_FAILURE(".*ERROR: Illegal echo command.*", command("echo");); - TEST_FAILURE(".*ERROR: Illegal echo command.*", command("echo xxx");); + TEST_FAILURE(".*ERROR: Unknown echo keyword: xxx.*", command("echo xxx");); } TEST_F(SimpleCommandsTest, Log) @@ -552,13 +550,12 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) - std::cout << "Warning: using OpenMPI without exceptions. " - "Death tests will be skipped\n"; + 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 env = split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp index cf124eeafd..848331abe2 100644 --- a/unittest/commands/test_variables.cpp +++ b/unittest/commands/test_variables.cpp @@ -32,13 +32,11 @@ // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; -using LAMMPS_NS::MathConst::MY_PI; -using LAMMPS_NS::utils::split_words; - namespace LAMMPS_NS { using ::testing::ContainsRegex; using ::testing::ExitedWithCode; using ::testing::StrEq; +using MathConst::MY_PI; class VariableTest : public LAMMPSTest { protected: @@ -197,11 +195,11 @@ TEST_F(VariableTest, CreateDelete) ASSERT_EQ(variable->internalstyle(variable->find("ten")), 1); TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable");); - TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy index");); - TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy delete xxx");); - TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy loop -1");); - TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy loop 10 1");); - TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy xxxx");); + 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 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.*", command("variable two string xxx");); TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*", @@ -380,6 +378,7 @@ TEST_F(VariableTest, Functions) command("variable ten1 equal tan(v_eight/2.0)"); command("variable ten2 equal asin(-1.0)+acos(0.0)"); command("variable ten3 equal floor(100*random(0.2,0.8,v_seed)+1)"); + command("variable ten4 equal extract_setting(world_size)"); END_HIDE_OUTPUT(); ASSERT_GT(variable->compute_equal(variable->find("two")), 0.99); @@ -393,9 +392,18 @@ TEST_F(VariableTest, Functions) ASSERT_FLOAT_EQ(variable->compute_equal(variable->find("ten1")), 1); ASSERT_GT(variable->compute_equal(variable->find("ten3")), 19); ASSERT_LT(variable->compute_equal(variable->find("ten3")), 81); + ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten4")), 1); TEST_FAILURE(".*ERROR: Variable four: Invalid syntax in variable formula.*", command("print \"${four}\"");); + TEST_FAILURE(".*ERROR on proc 0: Invalid immediate variable.*", + command("print \"$(extract_setting()\"");); + TEST_FAILURE(".*ERROR on proc 0: Invalid immediate variable.*", + command("print \"$(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_F(VariableTest, IfCommand) @@ -575,13 +583,12 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) - std::cout << "Warning: using OpenMPI without exceptions. " - "Death tests will be skipped\n"; + 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 env = split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/cplusplus/test_advanced_utils.cpp b/unittest/cplusplus/test_advanced_utils.cpp index 46da2d5d4b..6b71c9ea34 100644 --- a/unittest/cplusplus/test_advanced_utils.cpp +++ b/unittest/cplusplus/test_advanced_utils.cpp @@ -16,7 +16,6 @@ bool verbose = false; namespace LAMMPS_NS { - class Advanced_utils : public LAMMPSTest { protected: Error *error; @@ -218,7 +217,6 @@ TEST_F(Advanced_utils, expand_args) delete[] args[i]; delete[] args; } - } // namespace LAMMPS_NS int main(int argc, char **argv) @@ -226,12 +224,12 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) + 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 env = utils::split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/cplusplus/test_error_class.cpp b/unittest/cplusplus/test_error_class.cpp index a94e6a3e41..779cbfbba6 100644 --- a/unittest/cplusplus/test_error_class.cpp +++ b/unittest/cplusplus/test_error_class.cpp @@ -16,9 +16,7 @@ bool verbose = false; namespace LAMMPS_NS { - using ::testing::ContainsRegex; -using utils::split_words; class Error_class : public LAMMPSTest { protected: @@ -120,7 +118,6 @@ TEST_F(Error_class, all) { TEST_FAILURE("ERROR: one error.*test_error_class.cpp:.*", error->all(FLERR, "one error");); }; - } // namespace LAMMPS_NS int main(int argc, char **argv) @@ -128,12 +125,12 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) + 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 env = split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/force-styles/tests/atomic-pair-meam_sc.yaml b/unittest/force-styles/tests/atomic-pair-meam_sc.yaml new file mode 100644 index 0000000000..01e03e1715 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-meam_sc.yaml @@ -0,0 +1,94 @@ +--- +lammps_version: 3 Aug 2022 +tags: slow +date_generated: Thu Aug 18 22:46:30 2022 +epsilon: 7.5e-12 +skip_tests: +prerequisites: ! | + pair meam +pre_commands: ! | + variable newton_pair delete + if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on" +post_commands: ! "" +input_file: in.metal +pair_style: meam +pair_coeff: ! | + * * library.meam Bi Bi.meam Bi Bi +extract: ! | + scale 2 +natoms: 32 +init_vdwl: 810.6875591381643 +init_coul: 0 +init_stress: ! |2- + 2.2373720951190189e+03 2.2552251630222790e+03 2.3130250740937076e+03 1.0298861126385052e+01 -3.0959802811521209e-01 -4.4966272603561448e+00 +init_forces: ! |2 + 1 3.6186981077736471e+00 1.4457426499631463e+01 4.0869550817371998e+00 + 2 -7.8959501765835434e+00 -5.0841514369770655e+00 9.9472353407121705e+00 + 3 -3.5866073558920100e+00 2.5681737081945702e+01 -8.1990628448891432e+00 + 4 7.0325929113314309e+00 1.0618894540861428e+00 -8.6783086038844548e+00 + 5 6.2368048928849085e-01 2.0203779236796329e+01 6.0833813324453772e+00 + 6 9.7436460065298398e+00 8.6366582246780865e+00 2.8718589267289714e+00 + 7 -7.0085498335670344e+00 1.3477352374686518e+01 1.7496148852113169e+00 + 8 -1.0874862037810328e+01 -4.7726950770982608e+00 1.9342992764484741e+00 + 9 2.7302978365802417e+00 -1.3498755896408721e+01 -1.0707797851566170e+00 + 10 -3.2284218518909960e+00 -1.5392313748373022e+01 -2.0516067520854204e+01 + 11 -5.8083413141990121e+00 -1.2011361227800181e+01 6.8679789205332185e+00 + 12 -9.1097021854272953e-01 -1.0365495582013704e+01 -2.9047709777343158e+00 + 13 -5.2964027761604449e+00 -3.9535784203935254e-01 -5.8800093614994040e+00 + 14 6.8530255413564385e+00 -8.3418000469891531e+00 8.2512756104169753e+00 + 15 -2.6430324469428323e-01 -1.3386898559179386e-01 -8.5097575617325631e+00 + 16 1.6315328987254922e+01 -1.6861629070265010e+01 4.3940688824846958e+00 + 17 1.5473187688467007e+00 1.5633282482227601e+01 -3.5045965497763554e-01 + 18 -1.8069970117822976e+01 1.6948697887830597e+00 -1.0832718137178228e+01 + 19 -1.8988912886859140e+01 -4.1326613525538356e+00 6.5575709180405815e+00 + 20 2.1958667092291435e+00 1.7440694108861325e+00 -3.3615233138226142e+00 + 21 2.0254141242811283e+01 3.7054793168227764e+00 -2.6027337528857952e+00 + 22 3.7131259712731630e+00 -1.1019382309241101e+01 -1.5140244438278954e+00 + 23 4.9299817734079809e+00 2.0996825821158847e+01 -1.0899149323974830e+01 + 24 1.4938693535376931e+01 1.4768426110927008e+01 1.1114079838781345e+01 + 25 8.4751316273402892e+00 -2.4785344546802559e+00 -5.4761688460069795e+00 + 26 -5.1915774001834709e+00 -1.4090258074067942e+01 1.9725061497593032e+01 + 27 5.5213767438823149e+00 -1.0229307140078081e+00 -9.8798004436074471e-01 + 28 8.2542104157064315e+00 7.6380027493752340e+00 1.1416087194000912e+01 + 29 4.2599931270611835e-01 9.3050468179444401e+00 -2.2959396987345579e+00 + 30 -6.1189520595741955e+00 -4.8820704278828924e+00 -1.0772773848231051e+01 + 31 -2.7038274862136209e+00 -2.1974571717228105e+01 1.3583140253258236e+01 + 32 -2.1225467220701564e+01 -1.2547007406731115e+01 -3.7303802386414620e+00 +run_vdwl: 810.6381034259107 +run_coul: 0 +run_stress: ! |2- + 2.2372807078753913e+03 2.2552056132823668e+03 2.3129262090334296e+03 1.0280134583950311e+01 -3.0789288838870754e-01 -4.5059180192858292e+00 +run_forces: ! |2 + 1 3.5896226628601262e+00 1.4444704108400501e+01 4.0807245902518741e+00 + 2 -7.8982279749582887e+00 -5.0774976914574994e+00 9.9482681046529287e+00 + 3 -3.5847373685197255e+00 2.5645547507618275e+01 -8.2036265083596671e+00 + 4 7.0474709432549076e+00 1.0695857543518379e+00 -8.6657262453391262e+00 + 5 6.2813637097626618e-01 2.0172921944689243e+01 6.0896535677275807e+00 + 6 9.7431349374538421e+00 8.6240609264871324e+00 2.8563589123715185e+00 + 7 -7.0106179689949943e+00 1.3488540426517925e+01 1.7279828914420019e+00 + 8 -1.0893420754294551e+01 -4.7772779507080205e+00 1.9327455086544356e+00 + 9 2.7463840685731569e+00 -1.3507877906920811e+01 -1.0863001001124069e+00 + 10 -3.2064627060336264e+00 -1.5379478967162836e+01 -2.0486775818963029e+01 + 11 -5.8042425837608747e+00 -1.2012196526424715e+01 6.8642128789178543e+00 + 12 -8.9006387675089371e-01 -1.0360017412408315e+01 -2.9078143694703442e+00 + 13 -5.3062973110403711e+00 -3.9413950980972073e-01 -5.8723953275933969e+00 + 14 6.8576163033528825e+00 -8.3035896208378670e+00 8.2291125919061194e+00 + 15 -2.5379874015400095e-01 -1.3646990415012664e-01 -8.4918745580784822e+00 + 16 1.6268870250837693e+01 -1.6835206610738169e+01 4.3789350549973136e+00 + 17 1.5640253944517646e+00 1.5622829610020977e+01 -3.4430955634523031e-01 + 18 -1.8062735851756450e+01 1.6963652076056486e+00 -1.0836441126876625e+01 + 19 -1.8976592950654187e+01 -4.1389843559776009e+00 6.5388361319026069e+00 + 20 2.1872837568023513e+00 1.7463608324092466e+00 -3.3633206724745852e+00 + 21 2.0233545343253518e+01 3.6804087839849515e+00 -2.5920119249947557e+00 + 22 3.7211151335305148e+00 -1.1010551469382012e+01 -1.4967498565983732e+00 + 23 4.9451531289793014e+00 2.0993763917277033e+01 -1.0864034749485725e+01 + 24 1.4936807928066536e+01 1.4764133806534630e+01 1.1111203243073623e+01 + 25 8.4769385892162745e+00 -2.4710568685942356e+00 -5.4736987950670084e+00 + 26 -5.1806692170561455e+00 -1.4071291022851712e+01 1.9720905969330538e+01 + 27 5.5262462748137553e+00 -1.0137264289189341e+00 -1.0052105076265754e+00 + 28 8.2482798503378874e+00 7.6415262390096244e+00 1.1413251089884589e+01 + 29 4.0487333951990917e-01 9.3110943765407708e+00 -2.2772854058596121e+00 + 30 -6.1179758286328525e+00 -4.8851797187273069e+00 -1.0757108876466846e+01 + 31 -2.7137840132519599e+00 -2.1975986952837722e+01 1.3568523152324936e+01 + 32 -2.1225877130421786e+01 -1.2551314523540150e+01 -3.7360292877260788e+00 +... 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 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-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-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: ! 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| + 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: ! 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| + 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/compressed_dump_test_main.cpp b/unittest/formats/compressed_dump_test_main.cpp index c96682d8b7..5f775a8843 100644 --- a/unittest/formats/compressed_dump_test_main.cpp +++ b/unittest/formats/compressed_dump_test_main.cpp @@ -50,7 +50,7 @@ int main(int argc, char **argv) // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp index 762a01e648..daa4f8e4b7 100644 --- a/unittest/formats/test_dump_atom.cpp +++ b/unittest/formats/test_dump_atom.cpp @@ -21,13 +21,17 @@ #include "gmock/gmock.h" #include "gtest/gtest.h" +#include #include +#include using ::testing::Eq; char *BINARY2TXT_EXECUTABLE = nullptr; bool verbose = false; +namespace LAMMPS_NS { + class DumpAtomTest : public MeltTest { std::string dump_style = "atom"; @@ -106,6 +110,22 @@ public: END_HIDE_OUTPUT(); return fmt::format("{}.txt", binary_file); } + + std::vector extract_items(const std::string &file, const std::string &item) + { + std::string match = fmt::format("^ITEM: {}$", item); + std::vector 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) @@ -679,6 +699,184 @@ TEST_F(DumpAtomTest, binary_write_dump) 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 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("undump id"); + END_HIDE_OUTPUT(); + + std::vector 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])); + + 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 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 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 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 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); @@ -686,7 +884,7 @@ int main(int argc, char **argv) // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp index e51da8331a..acd839282d 100644 --- a/unittest/formats/test_dump_cfg.cpp +++ b/unittest/formats/test_dump_cfg.cpp @@ -23,6 +23,7 @@ using ::testing::Eq; bool verbose = false; +namespace LAMMPS_NS { class DumpCfgTest : public MeltTest { std::string dump_style = "cfg"; @@ -143,6 +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"); } +} int main(int argc, char **argv) { @@ -151,7 +153,7 @@ int main(int argc, char **argv) // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp index 72b4adcc87..d1bae9d28f 100644 --- a/unittest/formats/test_dump_custom.cpp +++ b/unittest/formats/test_dump_custom.cpp @@ -26,6 +26,7 @@ using ::testing::Eq; char *BINARY2TXT_EXECUTABLE = nullptr; bool verbose = false; +namespace LAMMPS_NS { class DumpCustomTest : public MeltTest { std::string dump_style = "custom"; @@ -383,7 +384,7 @@ TEST_F(DumpCustomTest, rerun_bin) ASSERT_NEAR(pe_2, pe_rerun, 1.0e-14); delete_file(dump_file); } - +} int main(int argc, char **argv) { MPI_Init(&argc, &argv); @@ -391,7 +392,7 @@ int main(int argc, char **argv) // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/formats/test_dump_local.cpp b/unittest/formats/test_dump_local.cpp index ead071743c..5735f4dc7c 100644 --- a/unittest/formats/test_dump_local.cpp +++ b/unittest/formats/test_dump_local.cpp @@ -28,6 +28,7 @@ using ::testing::Eq; char *BINARY2TXT_EXECUTABLE = nullptr; bool verbose = false; +namespace LAMMPS_NS { class DumpLocalTest : public MeltTest { std::string dump_style = "local"; @@ -237,6 +238,7 @@ TEST_F(DumpLocalTest, triclinic_run0) ASSERT_EQ(utils::split_words(lines[7]).size(), 3); delete_file(dump_file); } +} int main(int argc, char **argv) { @@ -245,7 +247,7 @@ int main(int argc, char **argv) // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/formats/test_dump_netcdf.cpp b/unittest/formats/test_dump_netcdf.cpp index 6d377369ee..0b016d0efb 100644 --- a/unittest/formats/test_dump_netcdf.cpp +++ b/unittest/formats/test_dump_netcdf.cpp @@ -31,6 +31,7 @@ using ::testing::Eq; char *NCDUMP_EXECUTABLE = nullptr; bool verbose = false; +namespace LAMMPS_NS { class DumpNetCDFTest : public MeltTest { std::string dump_style = "netcdf"; @@ -386,6 +387,7 @@ TEST_F(DumpNetCDFTest, run0_mpi) } delete_file(dump_file); } +} int main(int argc, char **argv) { @@ -394,7 +396,7 @@ int main(int argc, char **argv) // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { - std::vector env = utils::split_words(var); + std::vector env = LAMMPS_NS::utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp index b5fd6af7d5..6a3fef48b3 100644 --- a/unittest/formats/test_file_operations.cpp +++ b/unittest/formats/test_file_operations.cpp @@ -494,8 +494,7 @@ int main(int argc, char **argv) ::testing::InitGoogleMock(&argc, argv); if (platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions()) - std::cout << "Warning: using OpenMPI without exceptions. " - "Death tests will be skipped\n"; + 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")) { diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index d84aa1c960..77a80c8c5f 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -303,9 +303,8 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) - std::cout << "Warning: using OpenMPI without exceptions. " - "Death tests will be skipped\n"; + if (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")) { diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp index db235722a4..e9b633690e 100644 --- a/unittest/formats/test_potential_file_reader.cpp +++ b/unittest/formats/test_potential_file_reader.cpp @@ -325,9 +325,8 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) - std::cout << "Warning: using OpenMPI without exceptions. " - "Death tests will be skipped\n"; + if (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")) { diff --git a/unittest/formats/test_text_file_reader.cpp b/unittest/formats/test_text_file_reader.cpp index 325166a2b4..ba1218b069 100644 --- a/unittest/formats/test_text_file_reader.cpp +++ b/unittest/formats/test_text_file_reader.cpp @@ -166,9 +166,8 @@ int main(int argc, char **argv) MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); - if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) - std::cout << "Warning: using OpenMPI without exceptions. " - "Death tests will be skipped\n"; + if (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")) { diff --git a/unittest/python/CMakeLists.txt b/unittest/python/CMakeLists.txt index a1fcce635c..0aebc6fc7c 100644 --- a/unittest/python/CMakeLists.txt +++ b/unittest/python/CMakeLists.txt @@ -108,6 +108,11 @@ if(Python_EXECUTABLE) WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) set_tests_properties(PythonFormats PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") + add_test(NAME PythonPizza + COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pizza.py -v + WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) + set_tests_properties(PythonPizza PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}") + add_test(NAME PythonFixExternal COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-fix-external.py -v WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH}) diff --git a/unittest/python/python-pizza.py b/unittest/python/python-pizza.py new file mode 100644 index 0000000000..fd28ff9129 --- /dev/null +++ b/unittest/python/python-pizza.py @@ -0,0 +1,159 @@ +import os +import sys +import unittest +from lammps import lammps + +EXAMPLES_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'examples')) +PIZZA_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'tools', 'python', 'pizza')) +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) + +# 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): + def testLogFileNotFound(self): + with self.assertRaises(ValueError): + l = log.log('test.log') + + def testDefaultLogFile(self): + l = log.log(os.path.join(EXAMPLES_DIR, DEFAULT_STYLE_EXAMPLE_LOG)) + self.assertEqual(l.nvec, 6) + self.assertEqual(l.nlen, 6) + self.assertEqual(l.style, 2) + self.assertEqual(l.increment, 0) + n = l.names + self.assertEqual(len(n), 6) + self.assertIn("Step", n) + self.assertIn("Temp", n) + self.assertIn("E_pair", n) + self.assertIn("E_mol", n) + self.assertIn("TotEng", n) + self.assertIn("Press", n) + s = l.get("Step") + self.assertEqual(0.0, s[0]) + self.assertEqual(50.0, s[1]) + self.assertEqual(100.0, s[2]) + self.assertEqual(150.0, s[3]) + self.assertEqual(200.0, s[4]) + self.assertEqual(250.0, s[5]) + t,m = l.get("Temp", "E_mol") + self.assertEqual(t[0],3.0) + self.assertEqual(m[2],0.0) + l.write("all.txt",0) + l.write("some.txt",1,"Step","Temp","Press") + + with self.assertRaises(Exception): + t = l.next() + + os.remove('all.txt') + os.remove('some.txt') + + def testIncrementalLogFile(self): + l = log.log(os.path.join(EXAMPLES_DIR, DEFAULT_STYLE_EXAMPLE_LOG), 0) + self.assertEqual(l.style, -1) + self.assertEqual(l.nvec, 0) + self.assertEqual(l.increment, 1) + t = l.next() + self.assertEqual(l.style, 2) + self.assertEqual(l.nvec, 6) + + def testMultiLogFile(self): + l = log.log(os.path.join(EXAMPLES_DIR, MULTI_STYLE_EXAMPLE_LOG)) + self.assertEqual(l.nvec, 14) + self.assertEqual(l.nlen, 7) + self.assertEqual(l.style, 1) + n = l.names + self.assertEqual(len(n), 14) + self.assertIn("Step", n) + self.assertIn("CPU", n) + self.assertIn("TotEng", n) + self.assertIn("KinEng", n) + self.assertIn("Temp", n) + self.assertIn("PotEng", n) + self.assertIn("E_bond", n) + self.assertIn("E_angle", n) + self.assertIn("E_dihed", n) + self.assertIn("E_impro", n) + self.assertIn("E_vdwl", n) + self.assertIn("E_coul", n) + self.assertIn("E_long", n) + self.assertIn("Press", n) + s = l.get("Step") + self.assertEqual(0.0, s[0]) + self.assertEqual(50.0, s[1]) + self.assertEqual(100.0, s[2]) + self.assertEqual(150.0, s[3]) + self.assertEqual(200.0, s[4]) + self.assertEqual(250.0, s[5]) + self.assertEqual(300.0, s[6]) + v,c = l.get("E_vdwl", "E_coul") + self.assertEqual(v[0],692.8945) + self.assertEqual(c[0],26772.2646) + l.write("all.txt",0) + l.write("some.txt",1,"Step","Temp","Press") + + with self.assertRaises(ValueError): + v = l.get("Volume") + with self.assertRaises(Exception): + t = l.next() + + os.remove('all.txt') + os.remove('some.txt') + +class PythonDump(unittest.TestCase): + def setUp(self): + machine = None + if 'LAMMPS_MACHINE_NAME' in os.environ: + machine=os.environ['LAMMPS_MACHINE_NAME'] + self.lmp = lammps(name=machine, cmdargs=['-nocite', '-log', 'none', '-echo', 'screen']) + + 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']) + self.lmp.command("newton on on") + self.lmp.file("in.fourmol") + self.lmp.command("dump 1 all custom 2 " + dumpfile + " id type mol q x y z vx vy vz") + self.lmp.command("dump_modify 1 time yes units yes") + self.lmp.command("run 4 post no") + self.lmp.command("undump 1") + d = dump.dump(dumpfile) + id1, id2 = d.minmax("id") + self.assertEqual(id1,1) + self.assertEqual(id2,29) + t = d.time() + self.assertEqual(len(t),3) + d.tselect.one(2,4) + index, time, flag = d.iterator(0) + self.assertEqual(index,1) + self.assertEqual(time,2) + self.assertEqual(flag,1) + index, time, flag = d.iterator(1) + self.assertEqual(index,2) + self.assertEqual(time,4) + self.assertEqual(flag,1) + index, time, flag = d.iterator(1) + self.assertEqual(index,0) + self.assertEqual(time,0) + self.assertEqual(flag,-1) + + with self.assertRaises(Exception): + t = d.next() + + os.remove(dumpfile) + +if __name__ == "__main__": + unittest.main() diff --git a/unittest/testing/core.h b/unittest/testing/core.h index 81a7112934..5b2aba6fd3 100644 --- a/unittest/testing/core.h +++ b/unittest/testing/core.h @@ -26,7 +26,9 @@ #include #include -using namespace LAMMPS_NS; +using LAMMPS_NS::Info; +using LAMMPS_NS::LAMMPS; +using LAMMPS_NS::LAMMPSException; using ::testing::ContainsRegex; @@ -37,7 +39,7 @@ using ::testing::ContainsRegex; auto mesg = ::testing::internal::GetCapturedStdout(); \ ASSERT_THAT(mesg, ContainsRegex(errmsg)); \ } else { \ - if (platform::mpi_vendor() != "Open MPI") { \ + if (LAMMPS_NS::platform::mpi_vendor() != "Open MPI") { \ ::testing::internal::CaptureStdout(); \ ASSERT_DEATH({__VA_ARGS__}, ""); \ auto mesg = ::testing::internal::GetCapturedStdout(); \ @@ -101,7 +103,7 @@ public: double get_variable_value(const std::string &name) { - char *str = utils::strdup(fmt::format("v_{}", name)); + char *str = LAMMPS_NS::utils::strdup(fmt::format("v_{}", name)); double value = lmp->input->variable->compute_equal(str); delete[] str; return value; @@ -122,9 +124,9 @@ protected: { int argc = args.size() + 1; char **argv = new char *[argc]; - argv[0] = utils::strdup(testbinary); + argv[0] = LAMMPS_NS::utils::strdup(testbinary); for (int i = 1; i < argc; i++) { - argv[i] = utils::strdup(args[i - 1]); + argv[i] = LAMMPS_NS::utils::strdup(args[i - 1]); } HIDE_OUTPUT([&] {