diff --git a/cmake/Modules/Packages/MDI.cmake b/cmake/Modules/Packages/MDI.cmake index 67c1b82dab..dc3af94a0a 100644 --- a/cmake/Modules/Packages/MDI.cmake +++ b/cmake/Modules/Packages/MDI.cmake @@ -8,8 +8,8 @@ option(DOWNLOAD_MDI "Download and compile the MDI library instead of using an al if(DOWNLOAD_MDI) message(STATUS "MDI download requested - we will build our own") - set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.12.tar.gz" CACHE STRING "URL for MDI tarball") - set(MDI_MD5 "7a222353ae8e03961d5365e6cd48baee" CACHE STRING "MD5 checksum for MDI tarball") + set(MDI_URL "https://github.com/MolSSI-MDI/MDI_Library/archive/v1.4.16.tar.gz" CACHE STRING "URL for MDI tarball") + set(MDI_MD5 "407db44e2d79447ab5c1233af1965f65" CACHE STRING "MD5 checksum for MDI tarball") mark_as_advanced(MDI_URL) mark_as_advanced(MDI_MD5) GetFallbackURL(MDI_URL MDI_FALLBACK) diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst index 130caec923..b36becd7d7 100644 --- a/doc/src/Commands_fix.rst +++ b/doc/src/Commands_fix.rst @@ -111,6 +111,7 @@ OPT. * :doc:`lineforce ` * :doc:`manifoldforce ` * :doc:`mdi/qm ` + * :doc:`mdi/qmmm ` * :doc:`meso/move ` * :doc:`mol/swap ` * :doc:`momentum (k) ` diff --git a/doc/src/Howto_mdi.rst b/doc/src/Howto_mdi.rst index 7567462397..51cf99b237 100644 --- a/doc/src/Howto_mdi.rst +++ b/doc/src/Howto_mdi.rst @@ -76,9 +76,16 @@ energy minimizations, or to evaluate the quantum energy and forces for a series of independent systems. The ``examples/mdi`` directory has example input scripts for all of these use cases. +The package also has a :doc:`fix mdi/qmmm ` command in +which LAMMPS operates as an MDI driver in conjunction with a quantum +mechanics code as an MDI engine to perform QM/MM simulations. The +LAMMPS input script partitions the system into QM and MM (molecular +mechanics) atoms. As described below the ``examples/QUANTUM`` directory +has examples for coupling to 3 different quantum codes in this manner. + ---------- -The examples/mdi directory contains Python scripts and LAMMPS input +The ``examples/mdi`` directory contains Python scripts and LAMMPS input script which use LAMMPS as either an MDI driver or engine, or both. Currently, 5 example use cases are provided: @@ -119,45 +126,26 @@ as a plugin library. ------------- -Currently, there are at least two quantum DFT codes which have direct MDI +As of March 2023, these are quantum codes with MDI support provided via +Python wrapper scripts included in the LAMMPS distribution. These can +be used with the fix mdi/qm and fix mdi/qmmm commands to perform QM +calculations of an entire system (e.g. AIMD) or QM/MM simulations. See +the ``examples/QUANTUM`` sub-directories for more details: + +* LATTE - AIMD only +* PySCF - QM/MM only +* NWChem - AIMD or QM/MM + +There are also at least two quantum codes which have direct MDI support, `Quantum ESPRESSO (QE) `_ -and `INQ `_. There are also several -QM codes which have indirect support through QCEngine or i-PI. The -former means they require a wrapper program (QCEngine) with MDI support -which writes/read files to pass data to the quantum code itself. The -list of QCEngine-supported and i-PI-supported quantum codes is on the -`MDI webpage +and `INQ `_. There are also +several QM codes which have indirect support through QCEngine or i-PI. +The former means they require a wrapper program (QCEngine) with MDI +support which writes/read files to pass data to the quantum code +itself. The list of QCEngine-supported and i-PI-supported quantum +codes is on the `MDI webpage `_. -Here is how to build QE as a stand-alone ``pw.x`` file which can be -used in stand-alone mode: - -.. code-block:: bash - - git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git /q-e - build the executable pw.x, following the `QE build guide `_ - -Here is how to build QE as a shared library which can be used in plugin mode, -which results in a ``libqemdi.so`` file in ``/q-e/MDI/src``: - -.. code-block:: bash - - git clone --branch mdi_plugin https://github.com/MolSSI-MDI/q-e.git /q-e - cd /q-e - ./configure --enable-parallel --enable-openmp --enable-shared FFLAGS="-fPIC" FCFLAGS="-fPIC" CFLAGS="-fPIC" foxflags="-fPIC" try_foxflags="-fPIC" - make -j 4 mdi - -INQ cannot be built as a stand-alone code; it is by design a library. -Here is how to build INQ as a shared library which can be used in -plugin mode, which results in a ``libinqmdi.so`` file in -``/inq/build/examples``: - -.. code-block:: bash - - git clone --branch mdi --recurse-submodules https://gitlab.com/taylor-a-barnes/inq.git /inq - cd /inq - mkdir -p build - cd build - ../configure --prefix=/install - make -j 4 - make install +These direct- and indirect-support codes should be usable for full +system calculations (e.g. AIMD). Whether they support QM/MM models +depends on the individual QM code. diff --git a/doc/src/fix.rst b/doc/src/fix.rst index 56c7cde464..c708a803cd 100644 --- a/doc/src/fix.rst +++ b/doc/src/fix.rst @@ -262,7 +262,8 @@ accelerated styles exist. * :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) +* :doc:`mdi/qm ` - LAMMPS operates as a client for a quantum code via the MolSSI Driver Interface (MDI) +* :doc:`mdi/qmmm ` - LAMMPS operates as client for QM/MM simulation with a quantum code via the MolSSI Driver Interface (MDI) * :doc:`meso/move ` - move mesoscopic SPH/SDPD particles in a prescribed fashion * :doc:`mol/swap ` - Monte Carlo atom type swapping with a molecule * :doc:`momentum ` - zero the linear and/or angular momentum of a group of atoms diff --git a/doc/src/fix_mdi_qm.rst b/doc/src/fix_mdi_qm.rst index 411231dc04..46b62fe8db 100644 --- a/doc/src/fix_mdi_qm.rst +++ b/doc/src/fix_mdi_qm.rst @@ -8,12 +8,12 @@ Syntax .. parsed-literal:: - fix ID group-ID mdi/qm keyword + fix ID group-ID mdi/qm keyword value(s) keyword value(s) ... * ID, group-ID are documented in :doc:`fix ` command * mdi/qm = style name of this fix command * zero or more keyword/value pairs may be appended -* keyword = *virial* or *add* or *every* or *connect* or *elements* +* keyword = *virial* or *add* or *every* or *connect* or *elements* or *mc* .. parsed-literal:: @@ -29,7 +29,9 @@ Syntax yes = perform a one-time connection to the MDI engine code no = do not perform the connection operation *elements* args = N_1 N_2 ... N_ntypes - N_1,N_2,...N_ntypes = atomic number for each of ntypes LAMMPS atom types + N_1,N_2,...N_ntypes = chemical symbol for each of ntypes LAMMPS atom types + *mc* args = mcfixID + mcfixID = ID of a Monte Carlo fix designed to work with this fix Examples """""""" @@ -38,7 +40,7 @@ Examples fix 1 all mdi/qm fix 1 all mdi/qm virial yes - fix 1 all mdi/qm add no every 100 elements 13 29 + fix 1 all mdi/qm add no every 100 elements C C H O Description """"""""""" @@ -57,12 +59,27 @@ The server code must support use of the `MDI Library `_ as explained below. +Typically, to use this fix, the input script should not define any +other classical force field components, e.g. a pair style, bond style, +etc. + These are example use cases for this fix, discussed further below: * perform an ab initio MD (AIMD) simulation with quantum forces * perform an energy minimization with quantum forces * perform a nudged elastic band (NEB) calculation with quantum forces -* perform a QM calculation for a series of independent systems which LAMMPS reads or generates +* perform a QM calculation for a series of independent systems which + LAMMPS reads or generates once +* run a classical MD simulation and calculate QM energy/forces once + every N steps on the current configuration + +More generally any command which calculates per-atom forces can instead +use quantum forces by defining this fix. Examples are the Monte Carlo +commands :doc:`fix gcmc ` and :doc:`fix atom/swap +`, as well as the :doc:`compute born/matrix +` command. The only requirement is that internally +the command invokes the post_force() method of fixes such as this one, +which will trigger the quantum calculation. The code coupling performed by this command is done via the `MDI Library `_. @@ -72,27 +89,32 @@ for MDI. See the :doc:`Howto mdi ` page for more information about how LAMMPS can operate as either an MDI driver or engine. -The examples/mdi directory contains input scripts using this fix in +The ``examples/mdi`` directory contains input scripts using this fix in the various use cases discussed below. In each case, two instances of -LAMMPS are used, once as an MDI driver, once as an MDI engine -(surrogate for a QM code). The examples/mdi/README file explains how -to launch two codes so that they communicate via the MDI library using -either MPI or sockets. Any QM code that supports MDI could be used in -place of LAMMPS acting as a QM surrogate. See the :doc:`Howto mdi -` page for a current list (March 2022) of such QM codes. +LAMMPS are used, once as an MDI driver, once as an MDI engine (surrogate +for a QM code). The ``examples/mdi/README`` file explains how to launch +two codes so that they communicate via the MDI library using either MPI +or sockets. Any QM code that supports MDI could be used in place of +LAMMPS acting as a QM surrogate. See the :doc:`Howto mdi ` +page for a current list (March 2022) of such QM codes. The +``examples/QUANTUM`` directory has examples for coupling LAMMPS to 3 QM +codes either via this fix or the :doc:`fix mdi/qmmm ` +command. -Note that an engine code can support MDI in either or both of two -modes. It can be used as a stand-alone code, launched at the same -time as LAMMPS. Or it can be used as a plugin library, which LAMMPS -loads. See the :doc:`mdi plugin ` command for how to trigger -LAMMPS to load a plugin library. The examples/mdi/README file -explains how to launch the two codes in either mode. +Note that an engine code can support MDI in either or both of two modes. +It can be used as a stand-alone code, launched at the same time as +LAMMPS. Or it can be used as a plugin library, which LAMMPS loads. See +the :doc:`mdi plugin ` command for how to trigger LAMMPS to load a +plugin library. The ``examples/mdi/README`` file and +``examples/QUANTUM/QM-code/README`` files explain how to launch the two +codes in either mode. ---------- -The *virial* keyword setting of yes or no determines whether -LAMMPS will request the QM code to also compute and return -a 6-element symmetric virial tensor for the system. +The *virial* keyword setting of yes or no determines whether LAMMPS +will request the QM code to also compute and return the QM +contribution to a stress tensor for the system which LAMMPS will +convert to a 6-element symmetric virial tensor. The *add* keyword setting of *yes* or *no* determines whether the energy and forces and virial returned by the QM code will be added to @@ -109,25 +131,27 @@ commands. See details below. The *every* keyword determines how often the QM code will be invoked during a dynamics run with the current LAMMPS simulation box and configuration of atoms. The QM code will be called once every -*Nevery* timesteps. +*Nevery* timesteps. By default *Nevery* = 1. The *connect* keyword determines whether this fix performs a one-time -connection to the QM code. The default is *yes*. The only time a -*no* is needed is if this command is used multiple times in an input -script. E.g. if it used inside a loop which also uses the :doc:`clear -` command to destroy the system (including any defined fixes). -See the examples/mdi/in.series.driver script as an example of this, -where LAMMPS is using the QM code to compute energy and forces for a -series of system configurations. In this use case *connect no* -is used along with the :doc:`mdi connect and exit ` command -to one-time initiate/terminate the connection outside the loop. +connection to the QM code. The default is *yes*. The only time a *no* +is needed is if this command is used multiple times in an input script +and the MDI coupling is between two stand-alone codes (not plugin mode). +E.g. if it used inside a loop which also uses the :doc:`clear ` +command to destroy the system (including this fix). See the +``examples/mdi/in.series.driver`` script as an example of this, where +LAMMPS is using the QM code to compute energy and forces for a series of +system configurations. In this use case *connect no* is used along with +the :doc:`mdi connect and exit ` command to one-time +initiate/terminate the connection outside the loop. The *elements* keyword allows specification of what element each -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. +LAMMPS atom type corresponds to. This is specified by the chemical +symbol of the element, e.g. C or Al or Si. A symbol must be specified +for each of the ntypes LAMMPS atom types. Multiple LAMMPS types can +represent the same element. Ntypes is typically specified via the +:doc:`create_box ` command or in the data file read by the +:doc:`read_data ` command. If this keyword is specified, then this fix will send the MDI ">ELEMENTS" command to the engine, to ensure the two codes are @@ -136,10 +160,18 @@ 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. +The *mc* keyword enables this fix to be used with a Monte Carlo (MC) +fix to calculate before/after quantum energies as part of the MC +accept/reject criterion. The :doc:`fix gcmc ` and :doc:`fix +atom/swap ` commands can be used in this manner. +Specify the ID of the MC fix following the *mc* keyword. This allows +the two fixes to coordinate when MC events are being calculated versus +MD timesteps between the MC events. + ---------- -The following 3 example use cases are illustrated in the examples/mdi -directory. See its README file for more details. +The following 3 example use cases are illustrated in the +``examples/mdi`` directory. See its README file for more details. (1) To run an ab initio MD (AIMD) dynamics simulation, or an energy minimization with QM forces, or a multi-replica NEB calculation, use @@ -252,12 +284,6 @@ This command is part of the MDI package. It is only enabled if LAMMPS was built with that package. See the :doc:`Build package ` page for more info. -The QM code does not currently compute and return per-atom energy or -per-atom virial contributions. So they will not show up as part of -the calculations performed by the :doc:`compute pe/atom -` or :doc:`compute stress/atom ` -commands. - To use LAMMPS as an MDI driver in conjunction with other MDI-enabled codes (MD or QM codes), the :doc:`units ` command should be used to specify *real* or *metal* units. This will ensure the correct @@ -265,12 +291,15 @@ unit conversions between LAMMPS and MDI units. The other code will also perform similar unit conversions into its preferred units. LAMMPS can also be used as an MDI driver in other unit choices it -supports, e.g. *lj*, but then no unit conversion is performed. +supports, e.g. *lj*, but then no unit conversion to MDI units is +performed. Related commands """""""""""""""" -:doc:`mdi plugin `, :doc:`mdi engine ` +:doc:`mdi plugin `, +:doc:`mdi engine `, +:doc:`fix mdi/qmmm ` Default """"""" diff --git a/doc/src/fix_mdi_qmmm.rst b/doc/src/fix_mdi_qmmm.rst new file mode 100644 index 0000000000..c933bb1e0e --- /dev/null +++ b/doc/src/fix_mdi_qmmm.rst @@ -0,0 +1,274 @@ +.. index:: fix mdi/qmmm + +fix mdi/qmmm command +==================== + +Syntax +"""""" + +.. parsed-literal:: + + fix ID group-ID mdi/qmmm mode keyword value(s) keyword value(s) ... + +* ID, group-ID are documented in :doc:`fix ` command +* mdi/qmmm = style name of this fix command +* mode = *direct* or *potential* +* zero or more keyword/value pairs may be appended +* keyword = *virial* or *add* or *every* or *connect* or *elements* + + .. parsed-literal:: + + *virial* args = *yes* or *no* + yes = request virial tensor from server code + no = do not request virial tensor from server code + *connect* args = *yes* or *no* + yes = perform a one-time connection to the MDI engine code + no = do not perform the connection operation + *elements* args = N_1 N_2 ... N_ntypes + N_1,N_2,...N_ntypes = chemical symbol for each of ntypes LAMMPS atom types + +Examples +"""""""" + +.. code-block:: LAMMPS + + fix 1 all mdi/qmmm direct + fix 1 all mdi/qmmm potential virial yes + fix 1 all mdi/qmmm potential virial yes elements 13 29 + +Description +""""""""""" + +.. versionadded:: TBD + +This command enables LAMMPS to act as a client with another server code +to perform a coupled QM/MM (quantum-mechanics/molecular-mechanics) +simulation. LAMMPS will perform classical MD (molecular mechanics +or MM) for the (typically larger) MM portion of the system. A quantum +mechanics code will calculate quantum energy and forces for the QM +portion of the system. The two codes work together to calculate the +energy and forces due to the cross interactions between QM and MM atoms. +The QM server code must support use of the `MDI Library +`_ as +explained below. + +The partitioning of the system between QM and MM atoms is as follows. +Atoms in the specified group are QM atoms; the remaining atoms are MM +atoms. The input script should thus define this partitioning. +See additional information below about other requirements for an input +script to use this fix and perform a QM/MM simulation. + +The code coupling performed by this command is done via the `MDI +Library `_. +LAMMPS runs as an MDI driver (client), and sends MDI commands to an +external MDI engine code (server), in this case a QM code which has +support for MDI. See the :doc:`Howto mdi ` page for more +information about how LAMMPS can operate as either an MDI driver or +engine. + +The ``examples/QUANTUM`` directory has sub-directories with example +input scripts using this fix in tandem with different QM codes. The +README files in the sub-directories explain how to download and build +the various QM codes. They also explain how to launch LAMMPS and the QM +code so that they communicate via the MDI library using either MPI or +sockets. Any QM code that supports MDI could be used in addition to +those discussed in the sub-directories. See the :doc:`Howto mdi +` page for a current list (March 2022) of such QM codes. + +Note that an engine code can support MDI in either or both of two modes. +It can be used as a stand-alone code, launched at the same time as +LAMMPS. Or it can be used as a plugin library, which LAMMPS loads. See +the :doc:`mdi plugin ` command for how to trigger LAMMPS to load a +plugin library. The ``examples/QUANTUM`` sub-directory README files +explains how to launch the two codes in either mode. + +---------- + +The *mode* setting determines which QM/MM coupling algorithm is used. +LAMMPS currently supports *direct* and *potential* algorithms, based +on the *mode* setting. Both algorithms should give reasonably +accurate results, but some QM codes support only one of the two modes. +E.g. in the ``examples/QUANTUM`` directory, PySCF supports only *direct*, +NWChem supports only *potential*, and LATTE currently supports +neither, so it cannot be used for QM/MM simulations using this fix. + +The *direct* option passes the coordinates and charges of each MM atom +to the quantum code, in addition to the coordinates of each QM atom. +The quantum code returns forces on each QM atom as well as forces on +each MM atom. The latter is effectively the force on MM atoms due to +the QM atoms. + +The input script for performing a *direct* mode QM/MM simulation should +do the following: + +* delete all bonds (angles, dihedrals, etc) between QM atoms +* set the charge on each QM atom to zero +* define no bonds (angles, dihedrals, etc) which involve both QM and MM atoms +* define a force field (pair, bonds, angles, optional kspace) for the entire system + +The first two bullet can be performed using the :doc:`delete_bonds +` and :doc:`set ` commands. + +The third bullet is required to have a consistent model, but is not +checked by LAMMPS. + +The fourth bullet implies that non-bonded non-Coulombic interactions +(e.g. van der Waals) between QM/QM and QM/MM pairs of atoms are +computed by LAMMPS. + +See the ``examples/QUANTUM/PySCF/in.*`` files for examples of input +scripts for QM/MM simulations using the *direct* mode. + +The *potential* option passes the coordinates of each QM atom and a +Coulomb potential for each QM atom to the quantum code. The latter is +calculated by performing a Coulombics-only calculation for the entire +system, subtracting all QM/QM pairwise Coulombic terms, and dividing +the Coulomb energy on each QM atom by the charge of the QM atom. The +potential value represents the Coulombic influence of all the MM atoms +on each QM atom. + +The quantum code returns forces and charge on each QM atom. The new +charges on the QM atom are used to re-calculate the MM force field, +resulting in altered forces on the MM atoms. + +The input script for performing a *potential* mode QM/MM simulation +should do the following: + +* delete all bonds (angles, dihedrals, etc) between QM atoms +* define a hybrid pair style which includes a Coulomb-only pair sub-style +* define no bonds (angles, dihedrals, etc) which involve both QM and MM atoms +* define a force field (pair, bonds, angles, optional kspace) for the entire system + +The first operation can be performed using the :doc:`delete_bonds +` command. See the ``examples/QUANTUM/NWChem/in.*`` files +for examples of how to do this. + +The second operation is necessary so that this fix can calculate the +Coulomb potential for the QM atoms. + +The third bullet is required to have a consistent model, but is not +checked by LAMMPS. + +The fourth bullet implies that non-bonded non-Coulombic interactions +(e.g. van der Waals) between QM/QM and QM/MM pairs of atoms are computed +by LAMMPS. However, some QM codes do not want the MM code (LAMMPS) to +compute QM/QM van der Waals interactions. NWChem is an example. In +this case, the coefficients for those interactions need to be turned +off, which typically requires the atom types for the QM atoms be +different than those for the MM atoms. + +See the ``examples/QUANTUM/NWChem/in.*`` files for examples of input +scripts for QM/MM simulations using the *potential* mode. Those scripts +also illustrate how to turn off QM/QM van der Waals interactions. + +---------- + +The *virial* keyword setting of yes or no determines whether LAMMPS +will request the QM code to also compute and return the QM +contribution to a stress tensor for the system which LAMMPS will +convert to a 6-element symmetric virial tensor. + +The *connect* keyword determines whether this fix performs a one-time +connection to the QM code. The default is *yes*. The only time a +*no* is needed is if this command is used multiple times in an input +script. E.g. if it used inside a loop which also uses the :doc:`clear +` command to destroy the system (including this fix). As +example would be a script which loop over a series of independent QM/MM +simulations, e.g. each with their own data file. In this use case +*connect no* could be used along with the :doc:`mdi connect and exit +` command to one-time initiate/terminate the connection outside +the loop. + +The *elements* keyword allows specification of what element each +LAMMPS atom type corresponds to. This is specified by the chemical +symbol of the element, e.g. C or Al or Si. A symbol must be specified +for each of the ntypes LAMMPS atom types. Multiple LAMMPS types can +represent the same element. Ntypes is typically specified via the +:doc:`create_box ` command or in the data file read by the +:doc:`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. + +---------- + +Restart, fix_modify, output, run start/stop, minimize info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +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 computed by the QM code to the +global potential energy of the system as part of :doc:`thermodynamic +output `. The default setting for this fix is +:doc:`fix_modify energy yes `. + +The :doc:`fix_modify ` *virial* option is supported by +this fix to add the contribution computed by the QM code to the global +pressure of the system as part of :doc:`thermodynamic output +`. The default 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 energy +returned by the QM code. The scalar value calculated by this fix is +"extensive". + +This fix also computes a global vector with of length 6 which contains +the symmetric virial tensor values returned by the QM code. It can +likewise be accessed by various :doc:`output commands `. + +The ordering of values in the symmetric virial tensor is as follows: +vxx, vyy, vzz, vxy, vxz, vyz. The values will be in pressure +:doc:`units `. + +This fix also computes a peratom array with 3 columns which contains +the peratom forces returned by the QM code. It can likewise be +accessed by various :doc:`output commands `. Note that +for *direct* mode this will be quantum forces on both QM and MM atoms. +For *potential* mode it will only be quantum forces on QM atoms; the +forces for MM atoms will be zero. + +No parameter of this fix can be used with the *start/stop* keywords of +the :doc:`run ` command. + +The forces computed by the QM code are used during an energy +minimization, invoked by the :doc:`minimize ` command. + +.. note:: + + If you want the potential energy associated with the QM forces to + be included in the total potential energy of the system (the + quantity being minimized), you MUST not disable the + :doc:`fix_modify ` *energy* option for this fix. + + +Restrictions +"""""""""""" + +This command is part of the MDI package. It is only enabled if +LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +To use LAMMPS as an MDI driver in conjunction with other MDI-enabled +codes (MD or QM codes), the :doc:`units ` command should be +used to specify *real* or *metal* units. This will ensure the correct +unit conversions between LAMMPS and MDI units. The other code will +also perform similar unit conversions into its preferred units. + +Related commands +"""""""""""""""" + +:doc:`mdi plugin `, +:doc:`mdi engine `, +:doc:`fix mdi/qm ` + +Default +""""""" + +The default for the optional keywords are virial = no and connect = yes. diff --git a/doc/src/mdi.rst b/doc/src/mdi.rst index 2f7fc65852..cdb5e432cc 100644 --- a/doc/src/mdi.rst +++ b/doc/src/mdi.rst @@ -17,7 +17,7 @@ Syntax *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 + N_1,N_2,...N_ntypes = chemical symbol for each of ntypes LAMMPS atom types *plugin* args = name keyword value keyword value ... name = name of plugin library (e.g., *lammps* means a liblammps.so library will be loaded) keyword/value pairs in any order, some are required, some are optional @@ -35,7 +35,7 @@ Examples .. code-block:: LAMMPS mdi engine - mdi engine elements 13 29 + mdi engine elements Al Cu mdi plugin lammps mdi "-role ENGINE -name lammps -method LINK" & infile in.aimd.engine extra "-log log.aimd.engine.plugin" & command "run 5" @@ -173,13 +173,16 @@ commands, which are described further below. atom type values are consistent in both codes, then the >TYPES command can be used. If not, the optional *elements* keyword can be used to specify what element each 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. In this has been done, the MDI driver can send an - >ELEMENTS command to the LAMMPS driver with the atomic number of - each atom. + to. This is specified by the chemical symbol of the element, + e.g. C or Al or Si. A symbol must be specified for each of the + ntypes LAMMPS atom types. Each LAMMPS type must map to a unique + element; two or more types cannot map to the same element. Ntypes + is typically specified via the :doc:`create_box ` + command or in the data file read by the :doc:`read_data + ` command. Once this has been done, the MDI driver can + send an >ELEMENTS command to the LAMMPS driver with the atomic + number of each atom and the LAMMPS engine will be able to map it to + a LAMMPS atom type. The MD and OPTG commands perform an entire MD simulation or energy minimization (to convergence) with no communication from the driver diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 154cfe5ceb..591a3280ca 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -2574,7 +2574,7 @@ nvidia nvk nvt Nwait -nwchem +NWChem nx Nx nxlo @@ -2908,6 +2908,7 @@ PyLammps pymbar pymodule pymol +PySCF pythonic pytorch pyy diff --git a/examples/PACKAGES/mdi/README b/examples/PACKAGES/mdi/README deleted file mode 100644 index 086341f785..0000000000 --- a/examples/PACKAGES/mdi/README +++ /dev/null @@ -1,24 +0,0 @@ -This dir contains scripts that demonstrate how to use LAMMPS as an -MDI engine. LAMMPS as an engine performs the MD timestepping. -The driver is a simple Python script. Every timestep the driver -sends one or more commands to LAMMPS. - --------------- - -The Script.sh file has comands to perform some very simple example -runs. - --------------- - -More complex calculations using LAMMPS as an MDI engine will -typically require the use of an MDI driver. Several MDI drivers -support calculations with LAMMPS, and include: - -Ab Initio Molecular Dynamics (AIMD) Driver: -https://github.com/MolSSI-MDI/MDI_AIMD_Driver - -Nudged Elastic Band (NEB) Driver: -https://github.com/MolSSI-MDI/MDI_NEB_Driver - -Metadynamics Driver: -https://github.com/MolSSI-MDI/MDI_Metadynamics diff --git a/examples/PACKAGES/mdi/Script.sh b/examples/PACKAGES/mdi/Script.sh deleted file mode 100644 index 9e3f6e5f62..0000000000 --- a/examples/PACKAGES/mdi/Script.sh +++ /dev/null @@ -1,16 +0,0 @@ -#!/bin/bash -# sample launch scripts - - -# TCP, running LAMMPS on one proc - -python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & -../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -in lammps.in > lammps.out & -wait - - -# TCP, running LAMMPS on two procs - -python driver.py -mdi "-name driver -role DRIVER -method TCP -port 8021" & -mpiexec -n 2 ../../../src/lmp_mdi -mdi "-name LAMMPS -role ENGINE -method TCP -port 8021 -hostname localhost" -in lammps.in > lammps.out & -wait diff --git a/examples/PACKAGES/mdi/driver.py b/examples/PACKAGES/mdi/driver.py deleted file mode 100644 index 934f6f7be1..0000000000 --- a/examples/PACKAGES/mdi/driver.py +++ /dev/null @@ -1,24 +0,0 @@ -import sys -import mdi - -use_mpi4py = False -try: - from mpi4py import MPI - use_mpi4py = True -except: - pass - -# Initialize the MDI Library -mdi.MDI_Init(sys.argv[2]) - -# Connect to the engine -comm = mdi.MDI_Accept_communicator() - -# Determine the name of the engine -mdi.MDI_Send_Command("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/dump.8Sep22.aimd.mpi.1 b/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1 deleted file mode 100644 index 38b5f894c1..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.aimd.mpi.1 +++ /dev/null @@ -1,315 +0,0 @@ -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 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-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 deleted file mode 100644 index 3b9e4eeb3f..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.series.mpi.2.4uo2 +++ /dev/null @@ -1,21 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -12 -ITEM: BOX BOUNDS xy xz yz pp pp pp -0.0000000000000000e+00 1.0800000000000001e+01 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-1,15 +0,0 @@ -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 deleted file mode 100644 index 1a275b6e18..0000000000 --- a/examples/QM/LATTE/dump.8Sep22.series.plugin.3uo2 +++ /dev/null @@ -1,18 +0,0 @@ -ITEM: TIMESTEP -0 -ITEM: NUMBER OF ATOMS -9 -ITEM: BOX BOUNDS xy xz yz pp pp 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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/log.8Sep22.aimd.lammps.mpi.1 b/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 deleted file mode 100644 index 89ae638ae3..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.1 +++ /dev/null @@ -1,102 +0,0 @@ -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 deleted file mode 100644 index 63baf71ec5..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.lammps.mpi.2 +++ /dev/null @@ -1,102 +0,0 @@ -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 deleted file mode 100644 index 9f987d7311..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.lammps.plugin +++ /dev/null @@ -1,103 +0,0 @@ -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 deleted file mode 100644 index 4ff1e29aeb..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.latte.1 +++ /dev/null @@ -1,12604 +0,0 @@ - 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 deleted file mode 100644 index 443e6f3617..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.latte.2 +++ /dev/null @@ -1,12604 +0,0 @@ - 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 deleted file mode 100644 index 5d2f590449..0000000000 --- a/examples/QM/LATTE/log.8Sep22.aimd.latte.plugin +++ /dev/null @@ -1,12604 +0,0 @@ - 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.2 b/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 deleted file mode 100644 index 590fa8e18a..0000000000 --- a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.2 +++ /dev/null @@ -1,263 +0,0 @@ -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.latte.1 b/examples/QM/LATTE/log.8Sep22.series.latte.1 deleted file mode 100644 index a8bf62acb9..0000000000 --- a/examples/QM/LATTE/log.8Sep22.series.latte.1 +++ /dev/null @@ -1,3209 +0,0 @@ - - # 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 deleted file mode 100644 index cc981d54e1..0000000000 --- a/examples/QM/LATTE/log.8Sep22.series.latte.2 +++ /dev/null @@ -1,3209 +0,0 @@ - - # 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 11.000000000000000 - Time getdeltaq 4.0000000000000000 - Time for GETMDF 3277.0000000000000 - LIBCALLS 0 - Time for GETMDF = 0.0000000000000000 - Energy Components (TRRHOH, EREP, ENTE, ECOUL) -57.413349003576705 3.9229873180935666 38.788288976830600 10.078517633103100 - Writing trajectory into trajectory.xyz ... - HOMO= -3.3677358953713488 LUMO= -3.3573446794907826 - EGAP= 1.0391215880566129E-002 diff --git a/examples/QUANTUM/LATTE/README b/examples/QUANTUM/LATTE/README new file mode 100644 index 0000000000..4444e77dce --- /dev/null +++ b/examples/QUANTUM/LATTE/README @@ -0,0 +1,211 @@ +# Test runs with coupling of LAMMPS and LATTE + +Step 0: What LATTE currently supports +Step 1: Build LAMMPS +Step 2: Install or download/build MDI code coupling package +Step 3: Download/build LATTE +Step 4: Perform test runs in any of 3 modes + +--------------------------------- +--------------------------------- + +Step 0: What LATTE currently supports + +LATTE can be used with fix mdi/qm to perform QM calculations of an +entire system, but not with fix mdi/qmmm to perform QMMM simulations. +LATTE can calculate a QM energy and virial as well as QM forces on +each atom. + +LATTE does not support MPI parallelism, so run it on a single MPI +task. But it does support multi-threading via OpenMP. By default it +will use all the threads available on your compute node. Depending on +the size of the problem and your hardware, it may be faster to run on +fewer threads. Thus for a production run it is a good idea to do some +short runs first with different thread counts to test performance. + +For example, these commands will set the OpenMP thread count (to 4) +before performing a run. Unsetting the environment variable will +revert to the default (use all available threads). + +bash: +% export OMP_NUM_THREADS=4 +% unset OMP_NUM_THREADS + +(t)csh: +% setenv OMP_NUM_THREADS 4 +% unsetenv OMP_NUM_THREADS + +All the example log files in this directory were run with OMP_NUM_THREADS = 1 + +--------------------------------- +--------------------------------- + +Step 1: Build LAMMPS + +The MDI and molecule packags are needed. Copy the final LAMMPS +executable into the examples/QUANTUM/LATTE directory. + +Traditional make: + +% cd ~/lammps/lib/mdi +% python Install.py -m mpi +% cd ~/lammps/src +% make yes-mdi yes-molecule +% make -j mpi +% cp lmp_mpi ~/lammps/examples/QUANTUM/LATTE + +CMake: + +% cd ~/lammps +% mkdir build; cd build +% cmake -DPKG_MDI=yes -DPKG_MOLECULE=yes ../cmake +% make -j +% cp lmp ~/lammps/examples/QUANTUM/LATTE/lmp_mpi + +--------------------------------- +--------------------------------- + +Step 2: Install or download/build MDI code coupling package + +To simply use the MDI python module for the example scripts in this +dir, you only need to install the MDI python module in your +environment. Alternatively, you can download/build MDI itself, which +will include its documentation and examples (as well as libraries and +Python interface). + +NOTE: It should be fine to leave off the version number for the python +module installs, to just grab the latest MDI version. 1.4.16 is the +version of MDI LAMMPS is currently using. + +(option 1) Install MDI python module via pip: + +% pip install 'pymdi>=1.4.14' + +(option 2) Install MDI python module via conda: + +% conda install -c conda-forge pymdi=1.4.16 + +(option 3) Download/build MDI code coupling package + +(a) clone the MDI Git repo + +% git clone https://github.com/MolSSI-MDI/MDI_Library.git mdi + +(b) build MDI + +% cd mdi +% mkdir build; cd build +% cmake .. +% make -j + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that +Python can find MDI: + +For bash: + +% export PYTHONPATH="${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% hash -r + +For (t)csh: + +% setenv PYTHONPATH "${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% rehash + +(d) Check import of 3 Python modules which the script that wraps +LATTE will need: + +% python +>>> import numpy as np +>>> from mpi4py import MPI +>>> import mdi + +--------------------------------- +--------------------------------- + +Step 3: Download/build LATTE + +NOTE: As of March 2023, this ECP branch of the LATTE repo is the +latest developement version of LATTE to use with LAMMPS. It will be +become the default LATTE branch at some point in the future. This doc +page will be updated when that happens. + +(a) clone the ECP branch of the LATTE Git repo + +% git clone -b ECP https://github.com/lanl/LATTE.git latte + +(b) build LATTE as a shared library + +% cd ~/latte +% mkdir build; cd build +% cmake -DBUILD_SHARED_LIBS=on ../cmake +% make -j # should produce liblatte.so in build + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that +the liblatte.so file can be found: + +For bash: + +% export LD_LIBRARY_PATH="${HOME}/latte/build:${LD_LIBRARY_PATH}" +% hash -r + +For (t)csh: + +% setenv LD_LIBRARY_PATH "${HOME}/latte/build:${LD_LIBRARY_PATH}" +% rehash + +--------------------------------- +--------------------------------- + +Step 4: Perform test runs in any of 3 modes + +These tests are in lammps/examples/QUANTUM/LATTE + +in.ch4 = AIMD with CH4 molecule +in.graphene = AIMD with graphene +in.series = series of 3 UO2 conformations +in.sucrose = AIMD of sucrose molecule +in.uo2 = two molecules of UO2 +in.water = eight water molecules + +** run LAMMPS and LATTE with TCP/IP, 1 proc each + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.water.tcp.1 -in in.water & +python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.water + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.uo2.tcp.1 -in in.uo2 & +python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.uo2 + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.series.tcp.1 -in in.series & +python latte_mdi.py -mdi "-name LATTE -role ENGINE -method TCP -port 8021 -hostname localhost" latte.in.uo2 + +** run LAMMPS and LATTE with MPI, 1 proc each + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.mpi.1 -in in.water : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.water + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.min.mpi.1 -in in.water.min : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.uo2.mpi.1 -in in.uo2 : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.uo2 + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.ch4.mpi.1 -in in.ch4 : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.sucrose.mpi.1 -in in.sucrose : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.graphene.mpi.1 -in in.graphene : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.generic + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.series.mpi.1 -in in.series : -np 1 python latte_mdi.py -mdi "-name LATTE -role ENGINE -method MPI" latte.in.uo2 + +** run LATTE as plugin MDI engine, 1 proc + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.water.plugin.1 -in in.water.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.water.min.plugin.1 -in in.water.min.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.uo2.plugin.1 -in in.uo2.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.ch4.plugin.1 -in in.ch4.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.sucrose.plugin.1 -in in.sucrose.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.graphene.plugin.1 -in in.graphene.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/LATTE" -log log.series.plugin.1 -in in.series.plugin diff --git a/examples/QUANTUM/LATTE/TBparam_generic/bondints.nonortho b/examples/QUANTUM/LATTE/TBparam_generic/bondints.nonortho new file mode 100644 index 0000000000..8c1eee76b5 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam_generic/bondints.nonortho @@ -0,0 +1,36 @@ +Noints= 34 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +N O sss -11.430028 -2.257346 -1.152844 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 +N O sps 11.597479 -1.382001 -0.765170 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 +O N sps 12.143744 -0.822913 -0.676127 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 +N O pps 9.465191 -1.082032 -0.769214 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000 +N O ppp -4.676789 -2.171480 -0.288002 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000 +C O sss -14.369472 -2.077439 -0.875471 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 +C O sps 9.576296 -1.156217 -0.494803 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 +O C sps 14.037374 -1.192632 -0.654572 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 +C O pps 9.331152 -0.718120 -0.822100 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 +C O ppp -5.334367 -2.263939 -0.204910 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 +C N sss -7.010061 -1.730597 -0.575559 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 +C N sps 7.543283 -1.293768 -0.624363 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 +N C sps 9.090970 -1.494255 -0.616711 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 +C N pps 6.892240 -0.931920 -0.769164 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 +C N ppp -2.903346 -2.149349 -0.253006 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 +C C sss -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 +C C sps 8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 +C C pps 6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 +C C ppp -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 +H C sss -9.072577 -1.393093 -0.430611 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 +H C sps 8.176008 -0.985177 -0.427403 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 +H H sss -9.340000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 +O O sss -12.737687 -1.851608 -0.666621 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000 +O O sps 13.683050 -1.684554 -0.468349 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 +O O pps 9.460772 -1.211748 -0.581016 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 +O O ppp -4.494595 -2.709223 -0.284124 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 +H O sss -12.230931 -1.808632 -0.421164 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 +H O sps 9.466088 -1.321262 -0.386336 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 +N N sss -7.710330 -2.365312 -0.525527 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 +N N sps 8.222314 -1.612118 -0.690081 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 +N N pps 7.178570 -1.176467 -0.571049 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 +N N ppp -2.829344 -2.408049 -0.387709 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 +H N sss -12.095890 -1.519057 -0.277247 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 +H N sps 9.851338 -1.231616 -0.370836 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 diff --git a/examples/QUANTUM/LATTE/TBparam_generic/electrons.dat b/examples/QUANTUM/LATTE/TBparam_generic/electrons.dat new file mode 100644 index 0000000000..c38fd23ce2 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam_generic/electrons.dat @@ -0,0 +1,7 @@ +Noelem= 5 +Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff +N sp 5.0 -18.58 -7.09 0.0 0.0 14.0067 15.93 0.0 -0.6950 0.0 0.0 +O sp 6.0 -23.96 -9.02 0.0 0.0 15.9994 12.15 0.0 -0.7577 0.0 0.0 +H s 1.0 -6.35 0.0 0.0 0.0 1.0079 12.85 -1.7937 0.0 0.0 0.0 +C sp 4.0 -13.75 -5.28 0.0 0.0 12.01 10.0 0.0 -0.621 0.0 0.0 +Ti sd 4.0 -5.5 0.0 -3.0 0.0 47.867 10.0 0.0 0.0 0.0 0.0 \ No newline at end of file diff --git a/examples/QUANTUM/LATTE/TBparam_generic/ppots.nonortho b/examples/QUANTUM/LATTE/TBparam_generic/ppots.nonortho new file mode 100644 index 0000000000..1b9b66c0a1 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam_generic/ppots.nonortho @@ -0,0 +1,12 @@ +Nopps= 10 +Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut +N O 13.182426 20.050322 -46.806321 38.206953 -12.319656 0.000000 0.000000 0.000000 1.600000 1.700000 +C N 88.953762 10.294988 -27.706877 22.101434 -6.836438 0.000000 0.000000 0.000000 1.600000 1.700000 +C O 0.944093 30.116337 -59.608215 45.107654 -13.178839 0.000000 0.000000 0.000000 1.600000 1.700000 +C H 104.889589 3.971095 -23.823043 26.408093 -11.317522 0.000000 0.000000 0.000000 1.200000 1.300000 +C C 3.962931 24.467772 -51.156024 39.031644 -11.342979 0.000000 0.000000 0.000000 1.600000 1.700000 +H H 38.512100 3.887860 -37.769100 57.083500 -34.512200 0.000000 0.000000 0.000000 0.900000 1.000000 +N N 43.228899 15.004605 -36.621777 29.234888 -8.912743 0.000000 0.000000 0.000000 1.600000 1.700000 +N H 0.625470 28.081241 -63.414297 53.286361 -17.352234 0.000000 0.000000 0.000000 1.300000 1.400000 +O O 10.999870 19.303033 -45.747853 37.946431 -11.935755 0.000000 0.000000 0.000000 1.500000 1.600000 +O H 0.481176 33.175383 -81.158683 74.935408 -26.792315 0.000000 0.000000 0.000000 1.200000 1.300000 diff --git a/examples/QM/LATTE/bondints.table b/examples/QUANTUM/LATTE/TBparam_uo2/bondints.table similarity index 100% rename from examples/QM/LATTE/bondints.table rename to examples/QUANTUM/LATTE/TBparam_uo2/bondints.table diff --git a/examples/QM/LATTE/electrons.dat b/examples/QUANTUM/LATTE/TBparam_uo2/electrons.dat similarity index 100% rename from examples/QM/LATTE/electrons.dat rename to examples/QUANTUM/LATTE/TBparam_uo2/electrons.dat diff --git a/examples/QM/LATTE/ppots.dftb b/examples/QUANTUM/LATTE/TBparam_uo2/ppots.dftb similarity index 100% rename from examples/QM/LATTE/ppots.dftb rename to examples/QUANTUM/LATTE/TBparam_uo2/ppots.dftb diff --git a/examples/QUANTUM/LATTE/TBparam_water/bondints.nonortho b/examples/QUANTUM/LATTE/TBparam_water/bondints.nonortho new file mode 100644 index 0000000000..8c1eee76b5 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam_water/bondints.nonortho @@ -0,0 +1,36 @@ +Noints= 34 +Element1 Element2 Kind H0 B1 B2 B3 B4 B5 R1 Rcut H0 B1 B2 B3 B4 B5 R1 Rcut +N O sss -11.430028 -2.257346 -1.152844 0.000000 0.000000 1.200000 3.500000 4.000000 0.340064 -1.703613 -0.622348 0.036738 -0.040158 1.200000 3.500000 4.000000 +N O sps 11.597479 -1.382001 -0.765170 0.000000 0.000000 1.200000 3.500000 4.000000 -0.370946 -1.040947 -0.931097 0.252441 -0.115450 1.200000 3.500000 4.000000 +O N sps 12.143744 -0.822913 -0.676127 0.000000 0.000000 1.200000 3.500000 4.000000 -0.420014 -1.107918 -0.905594 0.188424 -0.088365 1.200000 3.500000 4.000000 +N O pps 9.465191 -1.082032 -0.769214 0.000000 0.000000 1.200000 3.500000 4.000000 -0.314073 0.499050 -2.914288 2.067657 -0.738439 1.200000 3.500000 4.000000 +N O ppp -4.676789 -2.171480 -0.288002 0.000000 0.000000 1.200000 3.500000 4.000000 0.223937 -1.991867 -0.537630 -0.081270 -0.004130 1.200000 3.500000 4.000000 +C O sss -14.369472 -2.077439 -0.875471 0.000000 0.000000 1.200000 3.500000 4.000000 0.375339 -1.547372 -0.642492 0.020614 -0.026699 1.200000 3.500000 4.000000 +C O sps 9.576296 -1.156217 -0.494803 0.000000 0.000000 1.200000 3.500000 4.000000 -0.373027 -0.776043 -1.019920 0.257539 -0.102838 1.200000 3.500000 4.000000 +O C sps 14.037374 -1.192632 -0.654572 0.000000 0.000000 1.200000 3.500000 4.000000 -0.458068 -1.035067 -0.937868 0.190562 -0.077841 1.200000 3.500000 4.000000 +C O pps 9.331152 -0.718120 -0.822100 0.000000 0.000000 1.200000 3.500000 4.000000 -0.322293 0.795473 -3.476601 2.589965 -0.897800 1.200000 3.500000 4.000000 +C O ppp -5.334367 -2.263939 -0.204910 0.000000 0.000000 1.200000 3.500000 4.000000 0.244570 -1.922717 -0.573671 -0.057280 -0.004108 1.200000 3.500000 4.000000 +C N sss -7.010061 -1.730597 -0.575559 0.000000 0.000000 1.500000 3.500000 4.000000 0.263438 -1.754525 -0.584215 -0.007801 -0.021729 1.500000 3.500000 4.000000 +C N sps 7.543283 -1.293768 -0.624363 0.000000 0.000000 1.500000 3.500000 4.000000 -0.326609 -1.197485 -0.807786 0.134891 -0.084373 1.500000 3.500000 4.000000 +N C sps 9.090970 -1.494255 -0.616711 0.000000 0.000000 1.500000 3.500000 4.000000 -0.337943 -1.335442 -0.769693 0.119373 -0.079493 1.500000 3.500000 4.000000 +C N pps 6.892240 -0.931920 -0.769164 0.000000 0.000000 1.500000 3.500000 4.000000 -0.350240 -0.467439 -1.849316 1.854403 -0.988471 1.500000 3.500000 4.000000 +C N ppp -2.903346 -2.149349 -0.253006 0.000000 0.000000 1.500000 3.500000 4.000000 0.158424 -2.114409 -0.582346 -0.051076 -0.006183 1.500000 3.500000 4.000000 +C C sss -9.404207 -1.363297 -0.507128 0.000000 0.000000 1.400000 3.500000 4.000000 0.346977 -1.519820 -0.570812 -0.013518 -0.015829 1.400000 3.500000 4.000000 +C C sps 8.662429 -1.047410 -0.661999 0.000000 0.000000 1.400000 3.500000 4.000000 -0.400467 -0.984048 -0.853949 0.157178 -0.073381 1.400000 3.500000 4.000000 +C C pps 6.811512 -0.552299 -0.776890 0.000000 0.000000 1.400000 3.500000 4.000000 -0.382417 0.102889 -2.786680 2.646356 -1.134320 1.400000 3.500000 4.000000 +C C ppp -3.550127 -1.925572 -0.132715 0.000000 0.000000 1.400000 3.500000 4.000000 0.214357 -1.948923 -0.578323 -0.034356 -0.007257 1.400000 3.500000 4.000000 +H C sss -9.072577 -1.393093 -0.430611 0.000000 0.000000 1.100000 3.500000 4.000000 0.416003 -1.459596 -0.654874 0.009140 -0.012658 1.100000 3.500000 4.000000 +H C sps 8.176008 -0.985177 -0.427403 0.000000 0.000000 1.100000 3.500000 4.000000 -0.495695 -0.901626 -1.007214 0.189808 -0.057087 1.100000 3.500000 4.000000 +H H sss -9.340000 -1.145903 -0.391777 0.000000 0.000000 0.750000 3.500000 4.000000 0.575007 -1.391261 -0.778831 0.080209 -0.017759 0.750000 3.500000 4.000000 +O O sss -12.737687 -1.851608 -0.666621 0.000000 0.000000 1.200000 3.500000 4.000000 0.296445 -1.911896 -0.663451 0.038054 -0.046608 1.200000 3.500000 4.000000 +O O sps 13.683050 -1.684554 -0.468349 0.000000 0.000000 1.200000 3.500000 4.000000 -0.362143 -1.285274 -0.939591 0.204641 -0.106438 1.200000 3.500000 4.000000 +O O pps 9.460772 -1.211748 -0.581016 0.000000 0.000000 1.200000 3.500000 4.000000 -0.312044 0.121814 -2.519352 1.681266 -0.644566 1.200000 3.500000 4.000000 +O O ppp -4.494595 -2.709223 -0.284124 0.000000 0.000000 1.200000 3.500000 4.000000 0.193010 -2.168462 -0.580629 -0.105104 0.004891 1.200000 3.500000 4.000000 +H O sss -12.230931 -1.808632 -0.421164 0.000000 0.000000 1.000000 3.500000 4.000000 0.404725 -1.702546 -0.707938 0.074904 -0.039922 1.000000 3.500000 4.000000 +H O sps 9.466088 -1.321262 -0.386336 0.000000 0.000000 1.000000 3.500000 4.000000 -0.447660 -0.952979 -1.163537 0.400616 -0.156965 1.000000 3.500000 4.000000 +N N sss -7.710330 -2.365312 -0.525527 0.000000 0.000000 1.500000 3.500000 4.000000 0.231654 -1.879002 -0.572765 -0.004579 -0.031106 1.500000 3.500000 4.000000 +N N sps 8.222314 -1.612118 -0.690081 0.000000 0.000000 1.500000 3.500000 4.000000 -0.305271 -1.385158 -0.751032 0.114531 -0.090839 1.500000 3.500000 4.000000 +N N pps 7.178570 -1.176467 -0.571049 0.000000 0.000000 1.500000 3.500000 4.000000 -0.324668 -0.547805 -1.638658 1.495168 -0.827868 1.500000 3.500000 4.000000 +N N ppp -2.829344 -2.408049 -0.387709 0.000000 0.000000 1.500000 3.500000 4.000000 0.142909 -2.162036 -0.571942 -0.071640 -0.004682 1.500000 3.500000 4.000000 +H N sss -12.095890 -1.519057 -0.277247 0.000000 0.000000 1.000000 3.500000 4.000000 0.446693 -1.500463 -0.657448 0.065741 -0.037004 1.000000 3.500000 4.000000 +H N sps 9.851338 -1.231616 -0.370836 0.000000 0.000000 1.000000 3.500000 4.000000 -0.501530 -0.785734 -1.123232 0.394878 -0.148501 1.000000 3.500000 4.000000 diff --git a/examples/QUANTUM/LATTE/TBparam_water/electrons.dat b/examples/QUANTUM/LATTE/TBparam_water/electrons.dat new file mode 100644 index 0000000000..c38fd23ce2 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam_water/electrons.dat @@ -0,0 +1,7 @@ +Noelem= 5 +Element basis Numel Es Ep Ed Ef Mass HubbardU Wss Wpp Wdd Wff +N sp 5.0 -18.58 -7.09 0.0 0.0 14.0067 15.93 0.0 -0.6950 0.0 0.0 +O sp 6.0 -23.96 -9.02 0.0 0.0 15.9994 12.15 0.0 -0.7577 0.0 0.0 +H s 1.0 -6.35 0.0 0.0 0.0 1.0079 12.85 -1.7937 0.0 0.0 0.0 +C sp 4.0 -13.75 -5.28 0.0 0.0 12.01 10.0 0.0 -0.621 0.0 0.0 +Ti sd 4.0 -5.5 0.0 -3.0 0.0 47.867 10.0 0.0 0.0 0.0 0.0 \ No newline at end of file diff --git a/examples/QUANTUM/LATTE/TBparam_water/ppots.nonortho b/examples/QUANTUM/LATTE/TBparam_water/ppots.nonortho new file mode 100644 index 0000000000..1b9b66c0a1 --- /dev/null +++ b/examples/QUANTUM/LATTE/TBparam_water/ppots.nonortho @@ -0,0 +1,12 @@ +Nopps= 10 +Ele1 Ele2 A0 A1 A2 A3 A4 A5 A6 C R1 Rcut +N O 13.182426 20.050322 -46.806321 38.206953 -12.319656 0.000000 0.000000 0.000000 1.600000 1.700000 +C N 88.953762 10.294988 -27.706877 22.101434 -6.836438 0.000000 0.000000 0.000000 1.600000 1.700000 +C O 0.944093 30.116337 -59.608215 45.107654 -13.178839 0.000000 0.000000 0.000000 1.600000 1.700000 +C H 104.889589 3.971095 -23.823043 26.408093 -11.317522 0.000000 0.000000 0.000000 1.200000 1.300000 +C C 3.962931 24.467772 -51.156024 39.031644 -11.342979 0.000000 0.000000 0.000000 1.600000 1.700000 +H H 38.512100 3.887860 -37.769100 57.083500 -34.512200 0.000000 0.000000 0.000000 0.900000 1.000000 +N N 43.228899 15.004605 -36.621777 29.234888 -8.912743 0.000000 0.000000 0.000000 1.600000 1.700000 +N H 0.625470 28.081241 -63.414297 53.286361 -17.352234 0.000000 0.000000 0.000000 1.300000 1.400000 +O O 10.999870 19.303033 -45.747853 37.946431 -11.935755 0.000000 0.000000 0.000000 1.500000 1.600000 +O H 0.481176 33.175383 -81.158683 74.935408 -26.792315 0.000000 0.000000 0.000000 1.200000 1.300000 diff --git a/examples/QM/LATTE/2uo2.lmp b/examples/QUANTUM/LATTE/data.2uo2 similarity index 100% rename from examples/QM/LATTE/2uo2.lmp rename to examples/QUANTUM/LATTE/data.2uo2 diff --git a/examples/QM/LATTE/3uo2.lmp b/examples/QUANTUM/LATTE/data.3uo2 similarity index 100% rename from examples/QM/LATTE/3uo2.lmp rename to examples/QUANTUM/LATTE/data.3uo2 diff --git a/examples/QM/LATTE/4uo2.lmp b/examples/QUANTUM/LATTE/data.4uo2 similarity index 100% rename from examples/QM/LATTE/4uo2.lmp rename to examples/QUANTUM/LATTE/data.4uo2 diff --git a/examples/QUANTUM/LATTE/data.ch4 b/examples/QUANTUM/LATTE/data.ch4 new file mode 100644 index 0000000000..fc8d48d244 --- /dev/null +++ b/examples/QUANTUM/LATTE/data.ch4 @@ -0,0 +1,23 @@ + LAMMPS Description + + 5 atoms + + 2 atom types + + 0.0000000000000000 19.523000000000000 xlo xhi + 0.0000000000000000 12.757999999999999 ylo yhi + 0.0000000000000000 11.692000000000000 zlo zhi + 0.0000000000000000 0.0000000000000000 0.0000000000000000 xy xz yz + + Masses + + 1 12.010000000000000 + 2 1.0078250169754028 + + Atoms + + 1 1 1 0.0 -9.16600 2.05200 0.00000 + 2 1 2 0.0 -8.09600 2.05200 0.00000 + 3 1 2 0.0 -9.52300 2.75800 -0.72000 + 4 1 2 0.0 -9.52300 2.32200 0.97200 + 5 1 2 0.0 -9.52300 1.07500 -0.25200 diff --git a/examples/QUANTUM/LATTE/data.graphene b/examples/QUANTUM/LATTE/data.graphene new file mode 100644 index 0000000000..5455a2eeb6 --- /dev/null +++ b/examples/QUANTUM/LATTE/data.graphene @@ -0,0 +1,49 @@ + LAMMPS Description + + 32 atoms + + 1 atom types + + 0.0000000000000000 10.000000000000000 xlo xhi + 0.0000000000000000 8.0000000000000000 ylo yhi + 0.0000000000000000 20.000000000000000 zlo zhi + 4.8985871965894128E-016 1.2246467991473533E-015 1.2246467991473533E-015 xy xz yz + + Masses + + 1 12.010000000000000 + + Atoms + + 1 1 1 0.0 4.93100 4.25000 0.00500 + 2 1 1 0.0 8.62100 2.12100 0.14000 + 3 1 1 0.0 3.70700 2.12600 0.14700 + 4 1 1 0.0 7.38200 4.25400 0.07800 + 5 1 1 0.0 2.47900 4.25400 0.08000 + 6 1 1 0.0 6.15800 6.37400 -0.01000 + 7 1 1 0.0 1.23700 6.38300 0.06600 + 8 1 1 0.0 1.24000 2.12100 0.14600 + 9 1 1 0.0 6.15500 2.12600 0.12900 + 10 1 1 0.0 0.00700 4.25200 0.12200 + 11 1 1 0.0 8.62100 6.38500 0.04100 + 12 1 1 0.0 3.70000 6.37400 -0.01000 + 13 1 1 0.0 0.00600 1.41600 0.13000 + 14 1 1 0.0 4.93000 1.40800 0.14700 + 15 1 1 0.0 8.61800 3.54600 0.11500 + 16 1 1 0.0 3.70800 3.55300 0.08400 + 17 1 1 0.0 7.39400 5.68000 0.03500 + 18 1 1 0.0 2.46500 5.68000 0.03500 + 19 1 1 0.0 6.16000 7.80500 0.02700 + 20 1 1 0.0 1.23800 7.81100 0.06000 + 21 1 1 0.0 2.47300 1.41800 0.16100 + 22 1 1 0.0 7.38900 1.41700 0.14800 + 23 1 1 0.0 1.24200 3.54700 0.12600 + 24 1 1 0.0 6.15300 3.55300 0.07400 + 25 1 1 0.0 0.00700 5.67800 0.09700 + 26 1 1 0.0 4.93100 5.66800 -0.03100 + 27 1 1 0.0 8.62000 7.81300 0.03900 + 28 1 1 0.0 3.70100 7.80200 0.03700 + 29 1 1 0.0 0.00700 -0.01000 0.08900 + 30 1 1 0.0 4.93100 -0.01500 0.16100 + 31 1 1 0.0 2.47300 -0.01200 0.14400 + 32 1 1 0.0 7.38900 -0.01300 0.14800 diff --git a/examples/QUANTUM/LATTE/data.sucrose b/examples/QUANTUM/LATTE/data.sucrose new file mode 100644 index 0000000000..aae490cd19 --- /dev/null +++ b/examples/QUANTUM/LATTE/data.sucrose @@ -0,0 +1,63 @@ + LAMMPS Description + + 45 atoms + + 3 atom types + + 0.0000000000000000 17.202999999999999 xlo xhi + 0.0000000000000000 18.009000000000000 ylo yhi + 0.0000000000000000 21.643000000000001 zlo zhi + + Masses + + 1 15.9994 + 2 12.01 + 3 1.0079 + + Atoms + + 1 1 1 0.0 8.62700 8.66700 12.48600 + 2 1 1 0.0 9.11200 9.11800 10.27300 + 3 1 1 0.0 8.45700 11.33100 10.49000 + 4 1 1 0.0 11.72600 8.36500 10.66700 + 5 1 1 0.0 8.06500 8.99400 7.93600 + 6 1 2 0.0 9.62800 9.07200 11.59100 + 7 1 3 0.0 9.90900 10.08300 11.89200 + 8 1 2 0.0 9.07000 10.40400 9.64000 + 9 1 1 0.0 6.14600 11.61000 8.00500 + 10 1 1 0.0 11.07200 10.13000 8.37600 + 11 1 1 0.0 6.10200 10.00900 11.62100 + 12 1 2 0.0 8.14000 10.29100 8.45100 + 13 1 3 0.0 8.49000 10.91200 7.62300 + 14 1 1 0.0 7.41500 7.08400 14.43400 + 15 1 2 0.0 10.75100 8.07000 11.65100 + 16 1 3 0.0 11.24000 8.11800 12.63400 + 17 1 2 0.0 7.09000 11.63400 10.17000 + 18 1 3 0.0 7.06900 12.69800 9.91100 + 19 1 2 0.0 7.97200 7.44200 12.14000 + 20 1 3 0.0 7.54700 7.58300 11.13800 + 21 1 1 0.0 11.24900 5.73000 11.78600 + 22 1 2 0.0 10.26800 6.65900 11.37300 + 23 1 3 0.0 10.12300 6.53400 10.29200 + 24 1 2 0.0 6.78400 10.79500 8.95500 + 25 1 3 0.0 6.12100 9.95500 9.19600 + 26 1 2 0.0 10.47500 10.88300 9.39800 + 27 1 3 0.0 10.49500 11.92100 9.06900 + 28 1 3 0.0 11.09100 10.82000 10.30900 + 29 1 2 0.0 8.99100 6.32000 12.11700 + 30 1 3 0.0 9.23100 6.01100 13.14400 + 31 1 2 0.0 6.86600 7.25300 13.14500 + 32 1 3 0.0 6.17700 8.10100 13.15700 + 33 1 3 0.0 6.28900 6.35300 12.94300 + 34 1 2 0.0 6.24000 11.39400 11.39300 + 35 1 3 0.0 6.66500 11.86500 12.28300 + 36 1 3 0.0 5.23100 11.78100 11.26000 + 37 1 1 0.0 8.34300 5.24100 11.48000 + 38 1 3 0.0 12.00100 9.28600 10.78200 + 39 1 3 0.0 12.06300 5.97500 11.33000 + 40 1 3 0.0 6.99600 9.67600 11.79700 + 41 1 3 0.0 7.93700 7.87600 14.60900 + 42 1 3 0.0 10.95500 9.19800 8.60700 + 43 1 3 0.0 5.94400 11.05900 7.24100 + 44 1 3 0.0 7.94900 8.39500 8.68400 + 45 1 3 0.0 8.96400 4.50300 11.48800 diff --git a/examples/QUANTUM/LATTE/data.water b/examples/QUANTUM/LATTE/data.water new file mode 100644 index 0000000000..1a1e4d9e0b --- /dev/null +++ b/examples/QUANTUM/LATTE/data.water @@ -0,0 +1,41 @@ + LAMMPS Description + + 24 atoms + + 2 atom types + + 0.0000000000000000 6.2670000000000003 xlo xhi + 0.0000000000000000 6.2670000000000003 ylo yhi + 0.0000000000000000 6.2670000000000003 zlo zhi + + Masses + + 1 15.994915008544922 + 2 1.0078250169754028 + + Atoms + + 1 1 1 0.0 3.08800 3.70000 3.12400 + 2 1 2 0.0 4.05800 3.70000 3.12400 + 3 1 2 0.0 2.76400 3.13200 3.84100 + 4 1 1 0.0 2.47000 0.39000 1.36000 + 5 1 2 0.0 1.54000 0.37000 1.73000 + 6 1 2 0.0 2.48000 0.00000 0.44000 + 7 1 1 0.0 1.99300 0.41700 5.25000 + 8 1 2 0.0 2.39300 1.32700 5.16000 + 9 1 2 0.0 0.99300 0.49700 5.31000 + 10 1 1 0.0 2.05300 6.09700 3.48000 + 11 1 2 0.0 2.12300 5.20700 3.02000 + 12 1 2 0.0 1.11300 0.17000 3.40000 + 13 1 1 0.0 4.90000 5.37700 2.14000 + 14 1 2 0.0 5.51000 6.17700 2.18000 + 15 1 2 0.0 3.95000 5.68700 2.21000 + 16 1 1 0.0 0.92000 3.82700 0.56000 + 17 1 2 0.0 0.00000 3.54700 0.27000 + 18 1 2 0.0 1.23000 4.59700 0.00000 + 19 1 1 0.0 0.89000 2.03700 3.41000 + 20 1 2 0.0 0.72000 2.86700 2.87000 + 21 1 2 0.0 1.79000 1.66700 3.19000 + 22 1 1 0.0 4.45000 4.61700 5.43000 + 23 1 2 0.0 4.75000 3.89700 4.81000 + 24 1 2 0.0 4.06000 4.21700 6.26000 diff --git a/examples/QUANTUM/LATTE/in.ch4 b/examples/QUANTUM/LATTE/in.ch4 new file mode 100644 index 0000000000..e90d4a44bf --- /dev/null +++ b/examples/QUANTUM/LATTE/in.ch4 @@ -0,0 +1,39 @@ +# simple CH4 model with LATTE + +units metal +atom_style full + +read_data data.ch4 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 100 diff --git a/examples/QUANTUM/LATTE/in.ch4.plugin b/examples/QUANTUM/LATTE/in.ch4.plugin new file mode 100644 index 0000000000..9de95a30bc --- /dev/null +++ b/examples/QUANTUM/LATTE/in.ch4.plugin @@ -0,0 +1,41 @@ +# simple CH4 model with LATTE + +units metal +atom_style full + +read_data data.ch4 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra latte.in.generic command "run 100" diff --git a/examples/QUANTUM/LATTE/in.graphene b/examples/QUANTUM/LATTE/in.graphene new file mode 100644 index 0000000000..d7a9e565e2 --- /dev/null +++ b/examples/QUANTUM/LATTE/in.graphene @@ -0,0 +1,39 @@ +# graphene model with LATTE + +units metal +atom_style full + +read_data data.graphene + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements C +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 5 +run 20 diff --git a/examples/QUANTUM/LATTE/in.graphene.plugin b/examples/QUANTUM/LATTE/in.graphene.plugin new file mode 100644 index 0000000000..d253566d97 --- /dev/null +++ b/examples/QUANTUM/LATTE/in.graphene.plugin @@ -0,0 +1,41 @@ +# graphene model with LATTE + +units metal +atom_style full + +read_data data.graphene + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +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 C +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 5 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra latte.in.generic command "run 20" diff --git a/examples/QM/LATTE/in.series b/examples/QUANTUM/LATTE/in.series similarity index 67% rename from examples/QM/LATTE/in.series rename to examples/QUANTUM/LATTE/in.series index ac383b53a2..4dc5fcbb1b 100644 --- a/examples/QM/LATTE/in.series +++ b/examples/QUANTUM/LATTE/in.series @@ -9,24 +9,23 @@ label LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp + read_data data.${files} 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 + fix 1 all mdi/qm virial yes elements U O connect no thermo_style custom step temp pe etotal press thermo 1 run 0 - write_dump all custom dump.series.mpi.${files} & - id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.mpi.${files} & + # id type x y z fx fy fz modify sort id clear diff --git a/examples/QM/LATTE/in.series.plugin b/examples/QUANTUM/LATTE/in.series.plugin similarity index 62% rename from examples/QM/LATTE/in.series.plugin rename to examples/QUANTUM/LATTE/in.series.plugin index 0985503746..419cdd1972 100644 --- a/examples/QM/LATTE/in.series.plugin +++ b/examples/QUANTUM/LATTE/in.series.plugin @@ -7,23 +7,23 @@ label LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp + read_data data.${files} neighbor 0.3 bin neigh_modify every 1 delay 0 check yes - fix 1 all mdi/qm virial yes elements 92 8 - + fix 1 all mdi/qm virial yes elements U O + fix_modify 1 energy yes + thermo_style custom step temp pe etotal press thermo 1 mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & - command "run 0" + extra latte.in.uo2 command "run 0" - write_dump all custom dump.series.plugin.${files} & - id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.plugin.${files} & + # id type x y z fx fy fz modify sort id clear diff --git a/examples/QUANTUM/LATTE/in.sucrose b/examples/QUANTUM/LATTE/in.sucrose new file mode 100644 index 0000000000..99431a77eb --- /dev/null +++ b/examples/QUANTUM/LATTE/in.sucrose @@ -0,0 +1,39 @@ +# sucrose model with LATTE + +units metal +atom_style full + +read_data data.sucrose + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 100 diff --git a/examples/QUANTUM/LATTE/in.sucrose.plugin b/examples/QUANTUM/LATTE/in.sucrose.plugin new file mode 100644 index 0000000000..bcc9f9b51e --- /dev/null +++ b/examples/QUANTUM/LATTE/in.sucrose.plugin @@ -0,0 +1,41 @@ +# sucrose model with LATTE + +units metal +atom_style full + +read_data data.sucrose + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +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 O C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra latte.in.generic command "run 100" diff --git a/examples/QM/LATTE/in.aimd b/examples/QUANTUM/LATTE/in.uo2 similarity index 61% rename from examples/QM/LATTE/in.aimd rename to examples/QUANTUM/LATTE/in.uo2 index 8039f692b7..a074ad846e 100644 --- a/examples/QM/LATTE/in.aimd +++ b/examples/QUANTUM/LATTE/in.uo2 @@ -2,9 +2,8 @@ units metal atom_style full -atom_modify sort 0 0.0 -read_data 2uo2.lmp +read_data data.2uo2 velocity all create 300.0 87287 loop geom @@ -15,12 +14,12 @@ timestep 0.00025 fix 1 all nve -fix 2 all mdi/qm virial yes elements 92 8 +fix 2 all mdi/qm virial yes elements U O thermo_style custom step temp pe etotal press -thermo 1 +thermo 5 -dump 1 all custom 1 dump.aimd.mpi & - id type x y z vx vy vz fx fy fz +#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/QUANTUM/LATTE/in.uo2.plugin similarity index 52% rename from examples/QM/LATTE/in.aimd.plugin rename to examples/QUANTUM/LATTE/in.uo2.plugin index a485cb671a..b5e81a937d 100644 --- a/examples/QM/LATTE/in.aimd.plugin +++ b/examples/QUANTUM/LATTE/in.uo2.plugin @@ -1,10 +1,9 @@ -# AIMD test of two UO2 molecules with LATTE in MDI plugin mode +# 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 +read_data data.2uo2 velocity all create 300.0 87287 loop geom @@ -15,13 +14,13 @@ timestep 0.00025 fix 1 all nve -fix 2 all mdi/qm virial yes elements 92 8 +fix 2 all mdi/qm virial yes elements U O thermo_style custom step temp pe etotal press -thermo 1 +thermo 5 -dump 1 all custom 1 dump.aimd.plugin & - id type x y z vx vy vz fx fy fz +#dump 1 all custom 1 dump.aimd.mpi & +# 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" + extra latte.in.uo2 command "run 20" diff --git a/examples/QUANTUM/LATTE/in.water b/examples/QUANTUM/LATTE/in.water new file mode 100644 index 0000000000..ce434fe46e --- /dev/null +++ b/examples/QUANTUM/LATTE/in.water @@ -0,0 +1,39 @@ +# simple water model with LATTE + +units metal +atom_style full + +read_data data.water + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 100 diff --git a/examples/QUANTUM/LATTE/in.water.min b/examples/QUANTUM/LATTE/in.water.min new file mode 100644 index 0000000000..8d0427cf1a --- /dev/null +++ b/examples/QUANTUM/LATTE/in.water.min @@ -0,0 +1,39 @@ +# minimize water model with LATTE and FIRE + +units metal +atom_style full + +read_data data.water + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# minimization + +thermo 10 + +min_style fire +minimize 1.0e-4 1.0e-4 500 500 diff --git a/examples/QUANTUM/LATTE/in.water.min.plugin b/examples/QUANTUM/LATTE/in.water.min.plugin new file mode 100644 index 0000000000..4cdb2233b6 --- /dev/null +++ b/examples/QUANTUM/LATTE/in.water.min.plugin @@ -0,0 +1,41 @@ +# minimize water model with LATTE and FIRE + +units metal +atom_style full + +read_data data.water + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# minimization + +thermo 10 + +min_style fire + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra latte.in.water command "minimize 1.0e-4 1.0e-4 500 500" diff --git a/examples/QUANTUM/LATTE/in.water.plugin b/examples/QUANTUM/LATTE/in.water.plugin new file mode 100644 index 0000000000..44c69a3b03 --- /dev/null +++ b/examples/QUANTUM/LATTE/in.water.plugin @@ -0,0 +1,41 @@ +# simple water model with LATTE + +units metal +atom_style full + +read_data data.water + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +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 O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra latte.in.water command "run 100" diff --git a/examples/QUANTUM/LATTE/latte.in.generic b/examples/QUANTUM/LATTE/latte.in.generic new file mode 100644 index 0000000000..04bdc7d719 --- /dev/null +++ b/examples/QUANTUM/LATTE/latte.in.generic @@ -0,0 +1,32 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the keywords is not important in this file. +#To get a full description of these keywords please see: +## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + PARAMPATH= "./TBparam_generic" + KBT= 0.0 + ENTROPYKIND= 1 + PPOTON= 1 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8 + MAXSCF= 450 + BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 3 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 1500 + SKIN= 1.0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + KON= 0 +} diff --git a/examples/QM/LATTE/latte.in b/examples/QUANTUM/LATTE/latte.in.uo2 similarity index 94% rename from examples/QM/LATTE/latte.in rename to examples/QUANTUM/LATTE/latte.in.uo2 index 5786bb6588..eeb5f7633b 100755 --- a/examples/QM/LATTE/latte.in +++ b/examples/QUANTUM/LATTE/latte.in.uo2 @@ -2,7 +2,7 @@ CONTROL{ XCONTROL= 1 BASISTYPE= NONORTHO - PARAMPATH= './' + PARAMPATH= "./TBparam_uo2" SCLTYPE= TABLE DEBUGON= 0 FERMIM= 6 @@ -12,7 +12,7 @@ CONTROL{ 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 + ELECTRO= 1 ELECMETH= 0 ELEC_ETOL= 0.001 ELEC_QTOL= 1.0e-5 COULACC= 1.0e-6 COULCUT= -500.0 COULR1= 500.0 MAXSCF= 250 BREAKTOL= 1.0E-12 MINSP2ITER= 22 SP2CONV= REL diff --git a/examples/QUANTUM/LATTE/latte.in.water b/examples/QUANTUM/LATTE/latte.in.water new file mode 100755 index 0000000000..80280c3762 --- /dev/null +++ b/examples/QUANTUM/LATTE/latte.in.water @@ -0,0 +1,32 @@ +LATTE INPUT FILE +================ +#This input file resumes the content of MDcontroller and TBparam/control.in +#The parser will only read it is present inside the running folder. +#In case this file is not present Latte will read the two files as original. +#The order of the keywords is not important in this file. +#To get a full description of these keywords please see: +## https://github.com/lanl/LATTE/blob/master/Manual/LATTE_manual.pdf + +#General controls +CONTROL{ + XCONTROL= 1 + BASISTYPE= NONORTHO + PARAMPATH= "./TBparam_water" + KBT= 0.0 + ENTROPYKIND= 1 + PPOTON= 1 + SPINON= 0 SPINTOL= 1.0e-4 + ELECTRO= 1 ELECMETH= 0 ELEC_QTOL= 1.0e-8 + MAXSCF= 450 + BREAKTOL= 1.0E-6 MINSP2ITER= 22 SP2CONV= REL + FULLQCONV= 1 QITER= 3 + QMIX= 0.25 SPINMIX= 0.25 MDMIX= 0.25 + SPARSEON= 0 THRESHOLDON= 1 NUMTHRESH= 1.0e-6 FILLINSTOP= 100 BLKSZ= 4 + MSPARSE= 1500 + SKIN= 1.0 + CHARGE= 0 + XBO= 1 + XBODISON= 1 + XBODISORDER= 5 + KON= 0 +} diff --git a/examples/QUANTUM/LATTE/latte_mdi.py b/examples/QUANTUM/LATTE/latte_mdi.py new file mode 100644 index 0000000000..0170feee1f --- /dev/null +++ b/examples/QUANTUM/LATTE/latte_mdi.py @@ -0,0 +1,758 @@ +# MDI wrapper on LATTE code + +# native LATTE units are Angstroms and eV + +import sys,os,time +from ctypes import * + +import numpy as np +from mpi4py import MPI +import mdi + +# -------------------------------------------- + +ELEMENTS = [ + 'H' , 'He', 'Li', 'Be', 'B' , 'C' , 'N' , 'O' , 'F' , 'Ne', + 'Na', 'Mg', 'Al', 'Si', 'P' , 'S' , 'Cl', 'Ar', 'K' , 'Ca', + 'Sc', 'Ti', 'V' , 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', + 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y' , 'Zr', + 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', + 'Sb', 'Te', 'I' , 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', + 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', + 'Lu', 'Hf', 'Ta', 'W' , 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', + 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', + 'Pa', 'U' , 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', + 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', + 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og', +] + +# -------------------------------------------- +# global data +# -------------------------------------------- + +world = 0 +me = nprocs = 0 + +exitflag = False + +AIMD = 0 +QMMM = 1 +mode = AIMD + +# LATTE library + +libname = "liblatte.so" +liblatte = None +infile = None + +# QM inputs + +flag_qm_natoms = flag_mm_natoms = 0 +flag_box = flag_box_displ = 0 +flag_qm_elements = flag_qm_types = 0 +flag_qm_coords = flag_qm_potential = 0 +flag_mm_elements = 0 +flag_mm_coords = flag_mm_charges = 0 + +box = np.empty(9) +box_displ = np.empty(3) + +qm_natoms = 0 +qm_elements = None +qm_coords = None +qm_potential = None +qm_velocity = None +qm_ntypes = 0 +qm_types = None +qm_mass = None + +mm_natoms = 0 +mm_coords = None +mm_charges = None +mm_elements = None + +# QM outputs + +qm_pe = 0.0 +qm_stress = np.empty(9) +qm_forces = None +qm_charges = None + +mm_forces = None + +# -------------------------------------------- +# print error message and halt +# -------------------------------------------- + +def error(txt,mpiexists=1): + if me == 0: print("ERROR:",txt) + if mpiexists: world.Abort() + sys.exit() + +# -------------------------------------------- +# process non-MDI command-line options to LATTE +# -------------------------------------------- + +def options(other_options): + global infile + + if len(other_options) != 1: + error("No filename provided to LATTE wrapper") + infile = other_options[0] + + # copy infile to latte.in as required by LATTE + + os.system("cp %s latte.in" % infile) + +# -------------------------------------------- +# operate as an engine +# -------------------------------------------- + +def mdi_engine(other_options): + global world + + # get the MPI intra-communicator for this engine + + world = mdi.MDI_MPI_get_world_comm() + me = world.Get_rank() + nprocs = world.Get_size() + + # LATTE lib can only be invoked on a single MPI task + + if nprocs > 1: + error("LATTE can only run on a single MPI task") + + # process non-MDI command line args + + options(other_options) + + # confirm LATTE is being run as an engine + + role = mdi.MDI_Get_Role() + if not role == mdi.MDI_ENGINE: + error("Must run LATTE as an MDI engine") + + # supported MDI commands + + mdi.MDI_Register_Node("@DEFAULT") + mdi.MDI_Register_Command("@DEFAULT","EXIT") + + # driver --> engine + + mdi.MDI_Register_Command("@DEFAULT",">NATOMS") + mdi.MDI_Register_Command("@DEFAULT",">CELL") + mdi.MDI_Register_Command("@DEFAULT",">CELL_DISPL") + mdi.MDI_Register_Command("@DEFAULT",">ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">TYPES") + mdi.MDI_Register_Command("@DEFAULT",">COORDS") + mdi.MDI_Register_Command("@DEFAULT",">POTENTIAL_AT_NUCLEI") + mdi.MDI_Register_Command("@DEFAULT",">NLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE_ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">CLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE") + + # engine --> driver + + mdi.MDI_Register_Command("@DEFAULT","LATTICE_FORCES") + mdi.MDI_Register_Command("@DEFAULT","TYPES + + elif command == ">NATOMS": + receive_qm_natoms(mdicomm) + + elif command == ">CELL": + receive_box(mdicomm) + + elif command == ">CELL_DISPL": + receive_box_displ(mdicomm) + + elif command == ">ELEMENTS": + receive_qm_elements(mdicomm) + + elif command == ">COORDS": + receive_qm_coords(mdicomm) + + elif command == ">POTENTIAL_AT_NUCLEI": + receive_qm_potential(mdicomm) + + elif command == ">NLATTICE": + receive_mm_natoms(mdicomm) + + elif command == ">LATTICE_ELEMENTS": + receive_mm_elements(mdicomm) + + elif command == ">CLATTICE": + receive_mm_coords(mdicomm) + + elif command == ">LATTICE": + receive_mm_charges(mdicomm) + + # MDI commands which retreive quantum results + # each may also trigger the quantum calculation + + elif command == "CELL data") + world.Bcast(box,root=0) + +# -------------------------------------------- +# receive simulation box displacement vector from driver +# -------------------------------------------- + +def receive_box_displ(mdicomm): + global flag_box_displ + flag_box_displ = 1 + + ierr = mdi.MDI_Recv(3,mdi.MDI_DOUBLE,mdicomm,buf=box_displ) + if ierr: error("MDI: >CELL_DISPL data") + world.Bcast(box_displ,root=0) + +# -------------------------------------------- +# receive QM atom coords from driver +# -------------------------------------------- + +def receive_qm_coords(mdicomm): + global flag_qm_coords + flag_qm_coords = 1 + + if not qm_natoms: error("Cannot MDI >COORDS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(3*qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_coords) + if ierr: error("MDI: >COORDS data") + world.Bcast(qm_coords,root=0) + +# -------------------------------------------- +# receive Coulomb potential at QM nuclei from driver +# -------------------------------------------- + +def receive_qm_potential(mdicomm): + global flag_qm_potential + flag_qm_potential = 1 + + if not qm_natoms: error("Cannot MDI >POTENTIAL_AT_NUCLEI if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_potential) + if ierr: error("MDI: >POTENTIAL_AT_NUCLEI data") + world.Bcast(qm_potential,root=0) + +# -------------------------------------------- +# receive QM atomic numbers from driver +# -------------------------------------------- + +def receive_qm_elements(mdicomm): + global flag_qm_elements + flag_qm_elements = 1 + + if not qm_natoms: error("Cannot MDI >ELEMENTS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_INT,mdicomm,buf=qm_elements) + if ierr: error("MDI: >ELEMENTS data") + world.Bcast(qm_elements,root=0) + +# -------------------------------------------- +# receive QM atom types from driver +# -------------------------------------------- + +def receive_types(mdicomm): + global flag_qm_types + flag_qm_types = 1 + + if not qm_natoms: error("Cannot MDI >TYPES if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_INT,mdicomm,buf=qm_types) + if ierr: error("MDI: >TYPES data") + world.Bcast(qm_types,root=0) + +# -------------------------------------------- +# receive count of MM atoms from driver +# -------------------------------------------- + +def receive_mm_natoms(mdicomm): + global flag_mm_natoms,mm_natoms + flag_mm_natoms = 1 + + mm_natoms = mdi.MDI_Recv(1,mdi.MDI_INT,mdicomm) + mm_natoms = world.bcast(mm_natoms,root=0) + allocate("mm") + +# -------------------------------------------- +# receive MM atomic numbers from driver +# -------------------------------------------- + +def receive_mm_elements(mdicomm): + global flag_mm_elements + flag_mm_elements = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE_ELEMENTS if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_INT,mdicomm,buf=mm_elements) + if ierr: error("MDI: >LATTICE_ELEMENTS data") + world.Bcast(mm_elements,root=0) + +# -------------------------------------------- +# receive MM atom coords from driver +# -------------------------------------------- + +def receive_mm_coords(mdicomm): + global flag_mm_coords + flag_mm_coords = 1 + + if not mm_natoms: error("Cannot MDI >CLATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(3*mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_coords) + if ierr: error("MDI: >CLATTICE data") + world.Bcast(mm_coords,root=0) + +# -------------------------------------------- +# receive charge on MM atoms from driver +# -------------------------------------------- + +def receive_mm_charges(mdicomm): + global flag_mm_charges + flag_mm_charges = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_charges) + if ierr: error("MDI: >LATTICE data") + world.Bcast(mm_charges,root=0) + +# -------------------------------------------- +# allocate persistent data for QM or MM atoms +# called when qm_natoms or mm_natoms is reset by MDI driver +# -------------------------------------------- + +def allocate(which): + global qm_elements,qm_coords,qm_potential,qm_forces,qm_charges + global qm_types,qm_mass,qm_velocity + global mm_coords,mm_charges,mm_forces + + if which == "qm": + n = qm_natoms + qm_elements = np.empty(n,dtype=np.int32) + qm_coords = np.empty((n,3)) + qm_potential = np.empty(n) + qm_forces = np.empty((n,3)) + qm_charges = np.empty(n) + + qm_types = np.empty(n,dtype=np.int32) + qm_velocity = np.empty((n,3)) + qm_velocity.fill(0.0) + + if which == "mm": + n = mm_natoms + mm_elements = np.empty(n,dtype=np.int32) + mm_coords = np.empty((n,3)) + mm_charges = np.empty(n) + mm_forces = np.empty((n,3)) + +# -------------------------------------------- +# perform a quantum calculation via LATTE +# NOTE: ignore change of box size each step for now, e.g. MD NPT dynamics +# NOTE: assume periodic for now, worry about non-periodic later +# -------------------------------------------- + +def evaluate(): + global mode + global flag_qm_natoms,flag_mm_natoms + global flag_box,flag_box_displ + global flag_qm_elements,flag_qm_types,flag_qm_coords,flag_qm_potential + global flag_mm_elements,flag_mm_coords,flag_mm_charges + global qm_pe,qm_stress,qm_forces,qm_charges + global mm_forces + global dm_previous + + # just return if the QM system was already evaluated + # happens when multiple results are requested by driver + + any_flag = flag_qm_natoms + flag_mm_natoms + flag_box + flag_box_displ + \ + flag_qm_elements + flag_qm_coords + flag_qm_potential + \ + flag_mm_elements + flag_mm_coords + flag_mm_charges + if not any_flag: return + + # if any of these MDI commands received from LAMMPS, + # treat it as a brand new system + + new_system = 0 + if flag_qm_natoms or flag_mm_natoms: new_system = 1 + if flag_qm_elements or flag_mm_elements: new_system = 1 + if new_system: + if flag_mm_natoms or flag_qm_potential: mode = QMMM + else: mode = AIMD + + # if new system, error check that all needed MDI calls have been made + + if new_system: + if not flag_qm_natoms: error("QM atom count not specified") + if not flag_qm_elements or not flag_qm_coords: + error("QM atom properties not fully specified") + if mode == QMMM and not flag_qm_potential: + error("QM atom properties not fully specified") + set_types_masses() + + # LATTE inputs + # box, qm_coords must be converted to Angstroms + + bohr_to_angstrom = mdi.MDI_Conversion_factor("bohr","angstrom") + + box_A = box * bohr_to_angstrom + qm_coords_A = qm_coords * bohr_to_angstrom + + # unsupported LATTE flags for now + + #coulombflag = 0 + #neighflag = 0 + + #pbcflag = 1 # NOTE: could pass this in as latte_mdi.py command-line arg + + #thermo_virial = 1 + #eflag_atom = 1 + #vflag_global = 1 + #vflag_atom = 0 + + #flags_latte[0] = pbcflag; # 1 for fully periodic, 0 for fully non-periodic + #flags_latte[1] = coulombflag; # 1 for LAMMPS computes Coulombics, 0 for LATTE + #flags_latte[2] = eflag_atom; # 1 to return per-atom energies, 0 for no + #flags_latte[3] = vflag_global and thermo_virial; # 1 to return global/per-atom + #flags_latte[4] = vflag_atom and thermo_virial; # virial, 0 for no + #flags_latte[5] = neighflag; # 1 to pass neighbor list to LATTE, 0 for no + + # setup ctypes args for liblatte.latte() function + + flags_latte = 6*[0] + c_flags_latte = (c_int*6)(*flags_latte) + + c_qm_natoms = c_int(qm_natoms) + c_qm_ntypes = c_int(qm_ntypes) + + boxlo = [0.0,0.0,0.0] + boxhi = [box_A[0],box_A[4],box_A[8]] + xy = box_A[3] + xz = box_A[6] + yz = box_A[7] + + c_boxlo = (c_double*3)(*boxlo) + c_boxhi = (c_double*3)(*boxhi) + c_xy = c_double(xy) + c_xz = c_double(xz) + c_yz = c_double(yz) + + maxiter = -1 + c_maxiter = c_int(maxiter) + + c_qm_pe = c_double(qm_pe) + + timestep = 0.0 + c_timestep = c_double(timestep) + + latte_stress = np.empty(6) + c_new_system = c_int(new_system) + + latte_error = 0 + c_latte_error = c_bool(latte_error) + + # QMMM with QM and MM atoms + + if mode == QMMM: + error("QMMM not yet supported with LATTE") + + # AIMD with only QM atoms + + elif mode == AIMD: + #print("Calling LATTE ...") + time1 = time.time() + + #print("A",c_qm_natoms.value) + #print("B",qm_coords_A) + #print("C",qm_types) + #print("D",c_qm_ntypes.value) + #print("E",qm_mass) + #print("F",c_boxlo[0],c_boxlo[1],c_boxlo[2]) + #print("G",c_boxhi[0],c_boxhi[1],c_boxhi[2]) + #print("H",c_xy.value,c_xz.value,c_yz.value) + #print("I",c_maxiter.value) + #print("J",qm_velocity) + #print("K",c_timestep.value) + #print("L",c_new_system.value) + + liblatte.\ + latte(c_flags_latte,byref(c_qm_natoms),qm_coords_A, + qm_types,byref(c_qm_ntypes),qm_mass, + c_boxlo,c_boxhi,byref(c_xy),byref(c_xz),byref(c_yz), + qm_forces,byref(c_maxiter),byref(c_qm_pe), + qm_velocity,byref(c_timestep),latte_stress, + byref(c_new_system),byref(c_latte_error)) + + latte_error = c_latte_error.value + time2 = time.time() + #print("LATTE time:",time2-time1,latte_error) + + # LATTE computes extensive stress values + # MDI stress values are intensive + # so divide latte_stress by box volume in Angstroms + # more generally could use volume = (a x b) dot c for (a,b,c) edge vectors + + qm_pe = c_qm_pe.value + latte_stress /= box_A[0]*box_A[4]*box_A[8] + + # conversion of LATTE outputs to MDI units + # qm_pe from eV to Hartrees + # qm_forces from eV/A to Hartrees/Bohr + # latte_stress from eV/A^3 to Hartrees/Bohr^3 + + ev_to_hartree = mdi.MDI_Conversion_factor("electron_volt","hartree") + angstrom_to_bohr = mdi.MDI_Conversion_factor("angstrom","bohr") + + qm_pe *= ev_to_hartree + qm_forces *= ev_to_hartree / angstrom_to_bohr + latte_stress *= ev_to_hartree / \ + (angstrom_to_bohr*angstrom_to_bohr*angstrom_to_bohr) + + qm_stress[0] = latte_stress[0] + qm_stress[4] = latte_stress[1] + qm_stress[8] = latte_stress[2] + qm_stress[1] = qm_stress[3] = latte_stress[3] + qm_stress[2] = qm_stress[6] = latte_stress[4] + qm_stress[5] = qm_stress[7] = latte_stress[5] + + # clear flags for all MDI commands for next QM evaluation + + flag_qm_natoms = flag_mm_natoms = 0 + flag_box = flag_box_displ = 0 + flag_qm_elements = 0 + flag_qm_coords = flag_qm_potential = 0 + flag_mm_elements = 0 + flag_mm_coords = flag_mm_charges = 0 + +# -------------------------------------------- +# load LATTE library +# set ctypes signatures for single function calls to LATTE lib +# -------------------------------------------- + +def latte_load(): + global liblatte + + liblatte = CDLL(libname,RTLD_GLOBAL) + + nparray = np.ctypeslib.ndpointer(dtype=np.float64,ndim=2,flags="C_CONTIGUOUS") + npvector_double = np.ctypeslib.ndpointer(dtype=np.float64,ndim=1,flags="C_CONTIGUOUS") + npvector_int = np.ctypeslib.ndpointer(dtype=np.int32,ndim=1,flags="C_CONTIGUOUS") + + liblatte.latte_abiversion.restype = None + liblatte.latte_abiversion.argtypes = None + + liblatte.latte.restype = None + liblatte.latte.argtypes = \ + [POINTER(c_int), POINTER(c_int), nparray, npvector_int, POINTER(c_int), npvector_double, + POINTER(c_double), POINTER(c_double), POINTER(c_double), + POINTER(c_double), POINTER(c_double), + nparray, POINTER(c_int), POINTER(c_double), nparray, + POINTER(c_double), npvector_double, POINTER(c_int), POINTER(c_bool)] + +# -------------------------------------------- +# set ntypes, qm_types, qm_mass from qm_elements and electrons.dat file +# required inputs for LATTE latte() function +# -------------------------------------------- + +def set_types_masses(): + global qm_ntypes,qm_types,qm_mass + + # read latte.in file for PARAMPATH to electrons.dat file + + lines = open(infile,'r').readlines() + for line in lines: + if "PARAMPATH=" not in line: continue + words = line.split() + parampath = words[1][1:-1] + + if parampath[-1] == '/': efile = parampath + "electrons.dat" + else: efile = parampath + "/electrons.dat" + + # extract symbol/mass pairings from electrons.dat file + # symbol2mass = dict for mass of each chemical symbol + + lines = open(efile,'r').readlines() + + symbol2mass = {} + for line in lines[2:]: + line = line.strip() + if not line: continue + words = line.split() + if words[0] in symbol2mass: continue + else: symbol2mass[words[0]] = float(words[7]) + + # symbol_list = list of unique chemical symbols + # qm_ntypes = # of unique symbols + + symbol_list = [] + for i in range(qm_natoms): + symbol = ELEMENTS[qm_elements[i]-1] + if symbol not in symbol2mass: + error("Atom element symbol not in LATTE electrons.dat file") + if symbol in symbol_list: continue + symbol_list.append(symbol) + + qm_ntypes = len(symbol_list) + + # qm_types = chemcial type of each atom (1 to qm_types) + # qm_mass = mass of each atom type + + qm_mass = np.empty(qm_ntypes) + + for i in range(qm_natoms): + symbol = ELEMENTS[qm_elements[i]-1] + itype = symbol_list.index(symbol) + qm_types[i] = itype + 1 + qm_mass[itype] = symbol2mass[symbol] + +# -------------------------------------------- +# function called by MDI driver +# only when it invokes pyscf_mdi.py as a plugin +# -------------------------------------------- + +def MDI_Plugin_init_latte_mdi(plugin_state): + + # other_options = all non-MDI args + # -mdi arg is processed and stripped internally by MDI + + other_options = [] + + mdi.MDI_Set_plugin_state(plugin_state) + narg = mdi.MDI_Plugin_get_argc() + + for iarg in range(narg): + arg = mdi.MDI_Plugin_get_arg(iarg) + other_options.append(arg) + + # start running as an MDI engine + + mdi_engine(other_options) + +# -------------------------------------------- +# main program +# invoked when MDI driver and pyscf_mdi.py +# are run as independent executables +# -------------------------------------------- + +if __name__== "__main__": + + # mdi_option = single arg in quotes that follows -mdi + # other_options = all non-MDI args + + mdi_option = "" + other_options = [] + + narg = len(sys.argv) + args = sys.argv + + iarg = 1 + while iarg < narg: + arg = args[iarg] + if arg == "-mdi" or arg == "--mdi": + if narg > iarg+1: mdi_option = sys.argv[iarg+1] + else: error("LATTE -mdi argument not provided",0) + iarg += 1 + else: other_options.append(arg) + iarg += 1 + + if not mdi_option: error("LATTE -mdi option not provided",0) + + # call MDI_Init with just -mdi option + + mdi.MDI_Init(mdi_option) + + # start running as an MDI engine + + mdi_engine(other_options) diff --git a/examples/QUANTUM/LATTE/log.22Mar23.ch4.mpi.1 b/examples/QUANTUM/LATTE/log.22Mar23.ch4.mpi.1 new file mode 100644 index 0000000000..ef01c61b6c --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.ch4.mpi.1 @@ -0,0 +1,109 @@ +LAMMPS (8 Feb 2023) +# simple CH4 model with LATTE + +units metal +atom_style full + +read_data data.ch4 +Reading data file ... + triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5 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 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +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 C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 20 13 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes + Step Temp PotEng TotEng Press + 0 0 -23.980353 -23.980353 348.02718 + 10 19.123151 -23.990297 -23.98041 18.774333 + 20 0.32743246 -23.980525 -23.980355 -336.7411 + 30 18.229142 -23.989832 -23.980407 -72.30124 + 40 1.3944306 -23.981078 -23.980357 335.25084 + 50 17.34967 -23.989376 -23.980405 109.38135 + 60 2.7948439 -23.981807 -23.980362 -313.70127 + 70 14.957352 -23.98813 -23.980397 -157.44458 + 80 5.1636049 -23.983039 -23.980369 297.94883 + 90 13.368191 -23.987306 -23.980394 192.91153 + 100 7.0848846 -23.984037 -23.980374 -269.0214 +Loop time of 0.0756328 on 1 procs for 100 steps with 5 atoms + +Performance: 28.559 ns/day, 0.840 hours/ns, 1322.179 timesteps/s, 6.611 katom-step/s +99.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.862e-06 | 2.862e-06 | 2.862e-06 | 0.0 | 0.00 +Bond | 1.987e-06 | 1.987e-06 | 1.987e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 8.987e-06 | 8.987e-06 | 8.987e-06 | 0.0 | 0.01 +Output | 2.5967e-05 | 2.5967e-05 | 2.5967e-05 | 0.0 | 0.03 +Modify | 0.075581 | 0.075581 | 0.075581 | 0.0 | 99.93 +Other | | 1.178e-05 | | | 0.02 + +Nlocal: 5 ave 5 max 5 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7 ave 7 max 7 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10 +Ave neighs/atom = 2 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.ch4.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.ch4.plugin.1 new file mode 100644 index 0000000000..2c61dbd38d --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.ch4.plugin.1 @@ -0,0 +1,111 @@ +LAMMPS (8 Feb 2023) +# simple CH4 model with LATTE + +units metal +atom_style full + +read_data data.ch4 +Reading data file ... + triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5 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 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +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 C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.generic command "run 100" +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 20 13 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes + Step Temp PotEng TotEng Press + 0 0 -23.980353 -23.980353 348.02718 + 10 19.123151 -23.990297 -23.98041 18.774333 + 20 0.32743246 -23.980525 -23.980355 -336.7411 + 30 18.229142 -23.989832 -23.980407 -72.30124 + 40 1.3944306 -23.981078 -23.980357 335.25084 + 50 17.34967 -23.989376 -23.980405 109.38135 + 60 2.7948439 -23.981807 -23.980362 -313.70127 + 70 14.957352 -23.98813 -23.980397 -157.44458 + 80 5.1636049 -23.983039 -23.980369 297.94883 + 90 13.368191 -23.987306 -23.980394 192.91153 + 100 7.0848846 -23.984037 -23.980374 -269.0214 +Loop time of 0.0679725 on 1 procs for 100 steps with 5 atoms + +Performance: 31.778 ns/day, 0.755 hours/ns, 1471.184 timesteps/s, 7.356 katom-step/s +90.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.878e-06 | 5.878e-06 | 5.878e-06 | 0.0 | 0.01 +Bond | 3.369e-06 | 3.369e-06 | 3.369e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.6278e-05 | 1.6278e-05 | 1.6278e-05 | 0.0 | 0.02 +Output | 5.6299e-05 | 5.6299e-05 | 5.6299e-05 | 0.0 | 0.08 +Modify | 0.067865 | 0.067865 | 0.067865 | 0.0 | 99.84 +Other | | 2.597e-05 | | | 0.04 + +Nlocal: 5 ave 5 max 5 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7 ave 7 max 7 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10 +Ave neighs/atom = 2 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.graphene.mpi.1 b/examples/QUANTUM/LATTE/log.22Mar23.graphene.mpi.1 new file mode 100644 index 0000000000..92ebab3429 --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.graphene.mpi.1 @@ -0,0 +1,103 @@ +LAMMPS (8 Feb 2023) +# graphene model with LATTE + +units metal +atom_style full + +read_data data.graphene +Reading data file ... + triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 32 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 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +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 C +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 5 +run 20 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 11 9 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.032 | 6.032 | 6.032 Mbytes + Step Temp PotEng TotEng Press + 0 100 -247.46002 -247.05931 63327.854 + 5 826.57726 -250.37499 -247.06284 62186.684 + 10 2683.9104 -257.82775 -247.07314 59699.92 + 15 4697.8879 -265.91019 -247.08545 57703.843 + 20 5758.1468 -270.16276 -247.0895 57792.304 +Loop time of 1.62794 on 1 procs for 20 steps with 32 atoms + +Performance: 0.265 ns/day, 90.441 hours/ns, 12.285 timesteps/s, 393.134 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.462e-06 | 2.462e-06 | 2.462e-06 | 0.0 | 0.00 +Bond | 6.56e-07 | 6.56e-07 | 6.56e-07 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 3.2959e-05 | 3.2959e-05 | 3.2959e-05 | 0.0 | 0.00 +Output | 2.315e-05 | 2.315e-05 | 2.315e-05 | 0.0 | 0.00 +Modify | 1.6279 | 1.6279 | 1.6279 | 0.0 |100.00 +Other | | 9.915e-06 | | | 0.00 + +Nlocal: 32 ave 32 max 32 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 48 ave 48 max 48 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 48 +Ave neighs/atom = 1.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.graphene.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.graphene.plugin.1 new file mode 100644 index 0000000000..fea6d9431d --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.graphene.plugin.1 @@ -0,0 +1,105 @@ +LAMMPS (8 Feb 2023) +# graphene model with LATTE + +units metal +atom_style full + +read_data data.graphene +Reading data file ... + triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 32 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 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +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 C +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 5 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.generic command "run 20" +run 20 +Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 11 9 20 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.032 | 6.032 | 6.032 Mbytes + Step Temp PotEng TotEng Press + 0 100 -247.46002 -247.05931 63327.854 + 5 826.57726 -250.37499 -247.06284 62186.684 + 10 2683.9104 -257.82775 -247.07314 59699.92 + 15 4697.8879 -265.91019 -247.08545 57703.843 + 20 5758.1468 -270.16276 -247.0895 57792.304 +Loop time of 1.655 on 1 procs for 20 steps with 32 atoms + +Performance: 0.261 ns/day, 91.944 hours/ns, 12.085 timesteps/s, 386.708 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.488e-06 | 7.488e-06 | 7.488e-06 | 0.0 | 0.00 +Bond | 1.768e-06 | 1.768e-06 | 1.768e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.9365e-05 | 1.9365e-05 | 1.9365e-05 | 0.0 | 0.00 +Output | 5.8712e-05 | 5.8712e-05 | 5.8712e-05 | 0.0 | 0.00 +Modify | 1.6549 | 1.6549 | 1.6549 | 0.0 | 99.99 +Other | | 3.093e-05 | | | 0.00 + +Nlocal: 32 ave 32 max 32 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 48 ave 48 max 48 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 48 +Ave neighs/atom = 1.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 b/examples/QUANTUM/LATTE/log.22Mar23.series.mpi.1 similarity index 60% rename from examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 rename to examples/QUANTUM/LATTE/log.22Mar23.series.mpi.1 index f1f72289e3..540ce4e887 100644 --- a/examples/QM/LATTE/log.8Sep22.series.lammps.mpi.1 +++ b/examples/QUANTUM/LATTE/log.22Mar23.series.mpi.1 @@ -1,6 +1,4 @@ -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 +LAMMPS (8 Feb 2023) # Series of single-point calcs of 2,3,4 UO2 molecules # with LATTE in MDI stand-alone mode @@ -12,98 +10,14 @@ label LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp - read_data 2uo2.lmp + read_data data.${files} + read_data data.2uo2 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 @@ -119,27 +33,21 @@ Finding 1-2 1-3 1-4 neighbors ... timestep 0.001 - fix 1 all mdi/qm virial yes elements 92 8 connect no + fix 1 all mdi/qm virial yes elements U O 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 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 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 + 0 0 -50.539026 -50.539026 -120855.18 +Loop time of 4.37e-07 on 1 procs for 0 steps with 6 atoms -89.5% CPU use with 1 MPI tasks x 1 OpenMP threads +228.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -150,7 +58,80 @@ 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 +Other | | 4.37e-07 | | |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 + + clear + +next files + +jump SELF LOOP + + units metal + atom_style full + + read_data data.${files} + read_data data.3uo2 +Reading data file ... + triclinic box = (0 0 0) to (16.2 5.4 5.4) with tilt (3.3065464e-16 3.3065464e-16 3.3065464e-16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.001 seconds + + neighbor 0.3 bin + neigh_modify every 1 delay 0 check yes + + timestep 0.001 + + fix 1 all mdi/qm virial yes elements U O connect no + + thermo_style custom step temp pe etotal press + thermo 1 + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes + Step Temp PotEng TotEng Press + 0 0 -78.155585 -78.155585 -99929.253 +Loop time of 4.69e-07 on 1 procs for 0 steps with 9 atoms + +213.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 4.69e-07 | | |100.00 Nlocal: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -165,12 +146,9 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 - write_dump all custom dump.series.mpi.${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 + #write_dump all custom dump.series.mpi.${files} # 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 @@ -178,10 +156,9 @@ jump SELF LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp - read_data 4uo2.lmp + read_data data.${files} + read_data data.4uo2 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 @@ -202,27 +179,21 @@ Finding 1-2 1-3 1-4 neighbors ... timestep 0.001 - fix 1 all mdi/qm virial yes elements 92 8 connect no + fix 1 all mdi/qm virial yes elements U O 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 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 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 + 0 0 -102.35715 -102.35715 -31036.694 +Loop time of 4.2e-07 on 1 procs for 0 steps with 12 atoms -136.4% CPU use with 1 MPI tasks x 1 OpenMP threads +0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -233,7 +204,7 @@ 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 +Other | | 4.2e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -248,16 +219,13 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 - write_dump all custom dump.series.mpi.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.mpi.4uo2 id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.mpi.${files} # 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 +Total wall time: 0:00:00 diff --git a/examples/QM/LATTE/log.8Sep22.series.lammps.plugin b/examples/QUANTUM/LATTE/log.22Mar23.series.plugin.1 similarity index 59% rename from examples/QM/LATTE/log.8Sep22.series.lammps.plugin rename to examples/QUANTUM/LATTE/log.22Mar23.series.plugin.1 index 374518d018..881a9678f9 100644 --- a/examples/QM/LATTE/log.8Sep22.series.lammps.plugin +++ b/examples/QUANTUM/LATTE/log.22Mar23.series.plugin.1 @@ -1,6 +1,4 @@ -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 +LAMMPS (8 Feb 2023) # Series of single-point calcs of 2,3,4 UO2 molecules # with LATTE in MDI plugin mode @@ -10,10 +8,9 @@ label LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp - read_data 2uo2.lmp + read_data data.${files} + read_data data.2uo2 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 @@ -27,33 +24,28 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.004 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 + fix 1 all mdi/qm virial yes elements U O + fix_modify 1 energy yes thermo_style custom step temp pe etotal press thermo 1 - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.uo2 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 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 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 + 0 0 -50.539026 -50.539026 -120855.18 +Loop time of 3.55e-07 on 1 procs for 0 steps with 6 atoms -143.3% CPU use with 1 MPI tasks x 1 OpenMP threads +281.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -64,7 +56,7 @@ 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 +Other | | 3.55e-07 | | |100.00 Nlocal: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -79,12 +71,9 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.2uo2 id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.plugin.${files} # 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 @@ -92,10 +81,9 @@ jump SELF LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp - read_data 3uo2.lmp + read_data data.${files} + read_data data.3uo2 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 @@ -109,33 +97,28 @@ Finding 1-2 1-3 1-4 neighbors ... 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds - read_data CPU = 0.002 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 + fix 1 all mdi/qm virial yes elements U O + fix_modify 1 energy yes thermo_style custom step temp pe etotal press thermo 1 - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.uo2 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 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 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 + 0 0 -78.155585 -78.155585 -99929.253 +Loop time of 5.92e-07 on 1 procs for 0 steps with 9 atoms -89.5% CPU use with 1 MPI tasks x 1 OpenMP threads +168.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -146,7 +129,7 @@ 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 +Other | | 5.92e-07 | | |100.00 Nlocal: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -161,12 +144,9 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.3uo2 id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.plugin.${files} # 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 @@ -174,10 +154,9 @@ jump SELF LOOP units metal atom_style full - atom_modify sort 0 0.0 - read_data ${files}.lmp - read_data 4uo2.lmp + read_data data.${files} + read_data data.4uo2 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 @@ -196,28 +175,23 @@ Finding 1-2 1-3 1-4 neighbors ... neighbor 0.3 bin neigh_modify every 1 delay 0 check yes - fix 1 all mdi/qm virial yes elements 92 8 + fix 1 all mdi/qm virial yes elements U O + fix_modify 1 energy yes thermo_style custom step temp pe etotal press thermo 1 - mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" command "run 0" + mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.uo2 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 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 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 + 0 0 -102.35715 -102.35715 -31036.694 +Loop time of 4.14e-07 on 1 procs for 0 steps with 12 atoms -190.8% CPU use with 1 MPI tasks x 1 OpenMP threads +483.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -228,7 +202,7 @@ 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 +Other | | 4.14e-07 | | |100.00 Nlocal: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -243,14 +217,11 @@ Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 - write_dump all custom dump.series.plugin.${files} id type x y z fx fy fz modify sort id - write_dump all custom dump.series.plugin.4uo2 id type x y z fx fy fz modify sort id + #write_dump all custom dump.series.plugin.${files} # 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 +Total wall time: 0:00:00 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.sucrose.mpi.1 b/examples/QUANTUM/LATTE/log.22Mar23.sucrose.mpi.1 new file mode 100644 index 0000000000..587d64526f --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.sucrose.mpi.1 @@ -0,0 +1,109 @@ +LAMMPS (8 Feb 2023) +# sucrose model with LATTE + +units metal +atom_style full + +read_data data.sucrose +Reading data file ... + orthogonal box = (0 0 0) to (17.203 18.009 21.643) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 45 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 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +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 O C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 100 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 18 19 22 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.059 | 6.059 | 6.059 Mbytes + Step Temp PotEng TotEng Press + 0 100 -251.26616 -250.69742 107.21668 + 10 66.857941 -251.07691 -250.69666 -492.79612 + 20 59.63791 -251.03635 -250.69717 -248.43262 + 30 37.423913 -250.90951 -250.69666 188.29378 + 40 58.409162 -251.0293 -250.6971 -237.97667 + 50 59.243304 -251.0339 -250.69695 -638.8034 + 60 52.981345 -250.99824 -250.69691 -316.59797 + 70 43.705344 -250.9456 -250.69703 85.920691 + 80 38.818553 -250.91757 -250.69679 -13.26722 + 90 53.942805 -251.00391 -250.69711 -245.17309 + 100 49.969604 -250.98104 -250.69684 -243.79969 +Loop time of 8.6113 on 1 procs for 100 steps with 45 atoms + +Performance: 0.251 ns/day, 95.681 hours/ns, 11.613 timesteps/s, 522.569 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.518e-06 | 7.518e-06 | 7.518e-06 | 0.0 | 0.00 +Bond | 3.387e-06 | 3.387e-06 | 3.387e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 9.735e-06 | 9.735e-06 | 9.735e-06 | 0.0 | 0.00 +Output | 7.2205e-05 | 7.2205e-05 | 7.2205e-05 | 0.0 | 0.00 +Modify | 8.6112 | 8.6112 | 8.6112 | 0.0 |100.00 +Other | | 3.922e-05 | | | 0.00 + +Nlocal: 45 ave 45 max 45 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: 59 ave 59 max 59 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 59 +Ave neighs/atom = 1.3111111 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:08 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.sucrose.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.sucrose.plugin.1 new file mode 100644 index 0000000000..99f34d7670 --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.sucrose.plugin.1 @@ -0,0 +1,111 @@ +LAMMPS (8 Feb 2023) +# sucrose model with LATTE + +units metal +atom_style full + +read_data data.sucrose +Reading data file ... + orthogonal box = (0 0 0) to (17.203 18.009 21.643) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 45 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 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 100.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +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 O C H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.generic command "run 100" +run 100 +Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 18 19 22 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.059 | 6.059 | 6.059 Mbytes + Step Temp PotEng TotEng Press + 0 100 -251.26616 -250.69742 107.21668 + 10 66.857941 -251.07691 -250.69666 -492.79612 + 20 59.63791 -251.03635 -250.69717 -248.43262 + 30 37.423913 -250.90951 -250.69666 188.29378 + 40 58.409162 -251.0293 -250.6971 -237.97667 + 50 59.243304 -251.0339 -250.69695 -638.8034 + 60 52.981345 -250.99824 -250.69691 -316.59797 + 70 43.705344 -250.9456 -250.69703 85.920691 + 80 38.818553 -250.91757 -250.69679 -13.26722 + 90 53.942805 -251.00391 -250.69711 -245.17309 + 100 49.969604 -250.98104 -250.69684 -243.79969 +Loop time of 7.36277 on 1 procs for 100 steps with 45 atoms + +Performance: 0.293 ns/day, 81.809 hours/ns, 13.582 timesteps/s, 611.183 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5563e-05 | 2.5563e-05 | 2.5563e-05 | 0.0 | 0.00 +Bond | 6.88e-06 | 6.88e-06 | 6.88e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.6855e-05 | 2.6855e-05 | 2.6855e-05 | 0.0 | 0.00 +Output | 0.00012794 | 0.00012794 | 0.00012794 | 0.0 | 0.00 +Modify | 7.3625 | 7.3625 | 7.3625 | 0.0 |100.00 +Other | | 0.0001205 | | | 0.00 + +Nlocal: 45 ave 45 max 45 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: 59 ave 59 max 59 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 59 +Ave neighs/atom = 1.3111111 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.uo2.mpi.1 b/examples/QUANTUM/LATTE/log.22Mar23.uo2.mpi.1 new file mode 100644 index 0000000000..230499ad74 --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.uo2.mpi.1 @@ -0,0 +1,77 @@ +LAMMPS (8 Feb 2023) +# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode + +units metal +atom_style full + +read_data data.2uo2 +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 = 0.002 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 U O + +thermo_style custom step temp pe etotal press +thermo 5 + +#dump 1 all custom 1 dump.aimd.mpi # id type x y z vx vy vz fx fy fz + +run 20 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes + Step Temp PotEng TotEng Press + 0 300 -50.539026 -50.345136 -120197.58 + 5 349.9977 -50.576715 -50.350511 -119686.74 + 10 428.81071 -50.636477 -50.359336 -118824.24 + 15 532.96198 -50.716083 -50.371629 -117598.48 + 20 657.59195 -50.812448 -50.387446 -115993.96 +Loop time of 0.304615 on 1 procs for 20 steps with 6 atoms + +Performance: 1.418 ns/day, 16.923 hours/ns, 65.657 timesteps/s, 393.940 atom-step/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 | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 6.39e-07 | 6.39e-07 | 6.39e-07 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.832e-06 | 2.832e-06 | 2.832e-06 | 0.0 | 0.00 +Output | 2.8879e-05 | 2.8879e-05 | 2.8879e-05 | 0.0 | 0.01 +Modify | 0.30458 | 0.30458 | 0.30458 | 0.0 | 99.99 +Other | | 5.828e-06 | | | 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: 0:00:00 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.uo2.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.uo2.plugin.1 new file mode 100644 index 0000000000..a14d079d51 --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.uo2.plugin.1 @@ -0,0 +1,78 @@ +LAMMPS (8 Feb 2023) +# AIMD test of two UO2 molecules with LATTE in MDI stand-alone mode + +units metal +atom_style full + +read_data data.2uo2 +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 = 0.002 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 U O + +thermo_style custom step temp pe etotal press +thermo 5 + +#dump 1 all custom 1 dump.aimd.mpi # id type x y z vx vy vz fx fy fz + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.uo2 command "run 20" +run 20 +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:210) +Per MPI rank memory allocation (min/avg/max) = 5.239 | 5.239 | 5.239 Mbytes + Step Temp PotEng TotEng Press + 0 300 -50.539026 -50.345136 -120197.58 + 5 349.9977 -50.576715 -50.350511 -119686.74 + 10 428.81071 -50.636477 -50.359336 -118824.24 + 15 532.96198 -50.716083 -50.371629 -117598.48 + 20 657.59195 -50.812448 -50.387446 -115993.96 +Loop time of 0.307869 on 1 procs for 20 steps with 6 atoms + +Performance: 1.403 ns/day, 17.104 hours/ns, 64.963 timesteps/s, 389.776 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Bond | 1.987e-06 | 1.987e-06 | 1.987e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.4031e-05 | 1.4031e-05 | 1.4031e-05 | 0.0 | 0.00 +Output | 4.9408e-05 | 4.9408e-05 | 4.9408e-05 | 0.0 | 0.02 +Modify | 0.30778 | 0.30778 | 0.30778 | 0.0 | 99.97 +Other | | 2.062e-05 | | | 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: 0:00:00 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.water.min.mpi.1 b/examples/QUANTUM/LATTE/log.22Mar23.water.min.mpi.1 new file mode 100644 index 0000000000..943c2163fc --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.water.min.mpi.1 @@ -0,0 +1,118 @@ +LAMMPS (8 Feb 2023) +# minimize water model with LATTE and FIRE + +units metal +atom_style full + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (6.267 6.267 6.267) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 24 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 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# minimization + +thermo 10 + +min_style fire +minimize 1.0e-4 1.0e-4 500 500 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + Parameters for fire: + dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire + 0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no +Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes + Step Temp PotEng TotEng Press + 0 0 -104.95596 -104.95596 48235.444 + 10 899.15241 -108.14682 -105.47365 73033.936 + 20 1939.7634 -109.75294 -103.98606 40647.182 + 30 4.8318933 -110.23114 -110.21677 5660.7758 + 40 50.735818 -110.29132 -110.14048 4890.8986 + 50 153.92 -110.3956 -109.938 5046.391 + 60 3.0178396 -110.52031 -110.51134 1964.2113 + 70 26.161764 -110.55445 -110.47667 1839.5114 + 78 69.534871 -110.60152 -110.39479 2086.0227 +Loop time of 1.36163 on 1 procs for 78 steps with 24 atoms + +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -104.955956572959 -110.594257523305 -110.601518955931 + Force two-norm initial, final = 19.119006 0.28249145 + Force max component initial, final = 11.775801 0.096323091 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 78 81 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.729e-06 | 5.729e-06 | 5.729e-06 | 0.0 | 0.00 +Bond | 2.468e-06 | 2.468e-06 | 2.468e-06 | 0.0 | 0.00 +Neigh | 1.8056e-05 | 1.8056e-05 | 1.8056e-05 | 0.0 | 0.00 +Comm | 3.9123e-05 | 3.9123e-05 | 3.9123e-05 | 0.0 | 0.00 +Output | 3.794e-05 | 3.794e-05 | 3.794e-05 | 0.0 | 0.00 +Modify | 1.3615 | 1.3615 | 1.3615 | 0.0 | 99.99 +Other | | 6.371e-05 | | | 0.00 + +Nlocal: 24 ave 24 max 24 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 75 ave 75 max 75 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 26 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 26 +Ave neighs/atom = 1.0833333 +Ave special neighs/atom = 0 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.water.min.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.water.min.plugin.1 new file mode 100644 index 0000000000..b46bacfa56 --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.water.min.plugin.1 @@ -0,0 +1,120 @@ +LAMMPS (8 Feb 2023) +# minimize water model with LATTE and FIRE + +units metal +atom_style full + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (6.267 6.267 6.267) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 24 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 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +fix 1 all nve + +fix 2 all mdi/qm virial yes elements O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# minimization + +thermo 10 + +min_style fire + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.water command "minimize 1.0e-4 1.0e-4 500 500" +minimize 1.0e-4 1.0e-4 500 500 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard + Parameters for fire: + dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire + 0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes no +Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes + Step Temp PotEng TotEng Press + 0 0 -104.95596 -104.95596 48235.444 + 10 899.15241 -108.14682 -105.47365 73033.936 + 20 1939.7634 -109.75294 -103.98606 40647.182 + 30 4.8318933 -110.23114 -110.21677 5660.7758 + 40 50.735818 -110.29132 -110.14048 4890.8986 + 50 153.92 -110.3956 -109.938 5046.391 + 60 3.0178396 -110.52031 -110.51134 1964.2113 + 70 26.161764 -110.55445 -110.47667 1839.5114 + 78 69.534871 -110.60152 -110.39479 2086.0227 +Loop time of 1.26399 on 1 procs for 78 steps with 24 atoms + +99.5% CPU use with 1 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -104.955956572959 -110.594257523305 -110.601518955931 + Force two-norm initial, final = 19.119006 0.28249145 + Force max component initial, final = 11.775801 0.096323091 + Final line search alpha, max atom move = 0 0 + Iterations, force evaluations = 78 81 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.4828e-05 | 1.4828e-05 | 1.4828e-05 | 0.0 | 0.00 +Bond | 3.973e-06 | 3.973e-06 | 3.973e-06 | 0.0 | 0.00 +Neigh | 1.813e-05 | 1.813e-05 | 1.813e-05 | 0.0 | 0.00 +Comm | 6.9762e-05 | 6.9762e-05 | 6.9762e-05 | 0.0 | 0.01 +Output | 7.4467e-05 | 7.4467e-05 | 7.4467e-05 | 0.0 | 0.01 +Modify | 1.2636 | 1.2636 | 1.2636 | 0.0 | 99.97 +Other | | 0.0001693 | | | 0.01 + +Nlocal: 24 ave 24 max 24 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 75 ave 75 max 75 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 26 ave 26 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 26 +Ave neighs/atom = 1.0833333 +Ave special neighs/atom = 0 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.water.mpi.1 b/examples/QUANTUM/LATTE/log.22Mar23.water.mpi.1 new file mode 100644 index 0000000000..9ac9772589 --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.water.mpi.1 @@ -0,0 +1,109 @@ +LAMMPS (8 Feb 2023) +# simple water model with LATTE + +units metal +atom_style full + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (6.267 6.267 6.267) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 24 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 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +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 O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes + Step Temp PotEng TotEng Press + 0 0 -104.95596 -104.95596 48235.444 + 10 336.53106 -105.96027 -104.95977 97996.851 + 20 529.06409 -106.53023 -104.95733 131519.85 + 30 753.62603 -107.19952 -104.959 49296.662 + 40 716.65647 -107.08803 -104.95742 28307.122 + 50 824.04393 -107.40823 -104.95836 102167.59 + 60 933.56146 -107.73479 -104.95933 92508.518 + 70 851.18489 -107.48767 -104.95711 13993.264 + 80 999.80278 -107.93147 -104.95907 36700.735 + 90 998.77487 -107.9257 -104.95636 107233.54 + 100 1281.4438 -108.76963 -104.95992 49702.389 +Loop time of 1.3546 on 1 procs for 100 steps with 24 atoms + +Performance: 1.595 ns/day, 15.051 hours/ns, 73.823 timesteps/s, 1.772 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0596e-05 | 1.0596e-05 | 1.0596e-05 | 0.0 | 0.00 +Bond | 2.698e-06 | 2.698e-06 | 2.698e-06 | 0.0 | 0.00 +Neigh | 1.9285e-05 | 1.9285e-05 | 1.9285e-05 | 0.0 | 0.00 +Comm | 4.4683e-05 | 4.4683e-05 | 4.4683e-05 | 0.0 | 0.00 +Output | 4.9581e-05 | 4.9581e-05 | 4.9581e-05 | 0.0 | 0.00 +Modify | 1.3544 | 1.3544 | 1.3544 | 0.0 | 99.99 +Other | | 2.583e-05 | | | 0.00 + +Nlocal: 24 ave 24 max 24 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 77 ave 77 max 77 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 31 +Ave neighs/atom = 1.2916667 +Ave special neighs/atom = 0 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/QUANTUM/LATTE/log.22Mar23.water.plugin.1 b/examples/QUANTUM/LATTE/log.22Mar23.water.plugin.1 new file mode 100644 index 0000000000..a96837260a --- /dev/null +++ b/examples/QUANTUM/LATTE/log.22Mar23.water.plugin.1 @@ -0,0 +1,111 @@ +LAMMPS (8 Feb 2023) +# simple water model with LATTE + +units metal +atom_style full + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (6.267 6.267 6.267) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 24 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 + +# replicate system if requested + +variable x index 1 +variable y index 1 +variable z index 1 + +variable nrep equal v_x*v_y*v_z +if "${nrep} > 1" then "replicate $x $y $z" + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +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 O H +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 + +mdi plugin latte_mdi mdi "-role ENGINE -name LATTE -method LINK" extra latte.in.water command "run 100" +run 100 +Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes + Step Temp PotEng TotEng Press + 0 0 -104.95596 -104.95596 48235.444 + 10 336.53106 -105.96027 -104.95977 97996.851 + 20 529.06409 -106.53023 -104.95733 131519.85 + 30 753.62603 -107.19952 -104.959 49296.662 + 40 716.65647 -107.08803 -104.95742 28307.122 + 50 824.04393 -107.40823 -104.95836 102167.59 + 60 933.56146 -107.73479 -104.95933 92508.518 + 70 851.18489 -107.48767 -104.95711 13993.264 + 80 999.80278 -107.93147 -104.95907 36700.735 + 90 998.77487 -107.9257 -104.95636 107233.54 + 100 1281.4438 -108.76963 -104.95992 49702.389 +Loop time of 1.26869 on 1 procs for 100 steps with 24 atoms + +Performance: 1.703 ns/day, 14.097 hours/ns, 78.821 timesteps/s, 1.892 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.3605e-05 | 1.3605e-05 | 1.3605e-05 | 0.0 | 0.00 +Bond | 4.492e-06 | 4.492e-06 | 4.492e-06 | 0.0 | 0.00 +Neigh | 1.7779e-05 | 1.7779e-05 | 1.7779e-05 | 0.0 | 0.00 +Comm | 7.0791e-05 | 7.0791e-05 | 7.0791e-05 | 0.0 | 0.01 +Output | 0.00010052 | 0.00010052 | 0.00010052 | 0.0 | 0.01 +Modify | 1.2684 | 1.2684 | 1.2684 | 0.0 | 99.98 +Other | | 6.755e-05 | | | 0.01 + +Nlocal: 24 ave 24 max 24 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 77 ave 77 max 77 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 31 ave 31 max 31 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 31 +Ave neighs/atom = 1.2916667 +Ave special neighs/atom = 0 +Neighbor list builds = 2 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/QUANTUM/NWChem/README b/examples/QUANTUM/NWChem/README new file mode 100644 index 0000000000..f88eedd079 --- /dev/null +++ b/examples/QUANTUM/NWChem/README @@ -0,0 +1,181 @@ +# Test runs with coupling of LAMMPS and NWChem PWDFT + +Step 0: What NWChem/PWDF currently supports +Step 1: Build LAMMPS +Step 2: Install or download/build MDI code coupling package +Step 3: Download/build NWChem PWDFT +Step 4: Perform test runs in any of 3 modes + +--------------------------------- +--------------------------------- + +Step 0: What NWChem/PWDFT currently supports + +PWDFT can be used with fix mdi/qm to perform QM calculations of an +entire system and with fix mdi/qmmm for QMMM simulations. For QMMM it +can use the potential mode of fix mdi/qmmm, but not the direct mode. +PWDFT can calculate a QM energy and QM forces on each atom, but it +cannot compute a QM stress tensor. + +PWDFT supports MPI parallelism, but not threading parallelism. + +--------------------------------- +--------------------------------- + +Step 1: Build LAMMPS + +The MDI and molecule packags are needed. Copy the final LAMMPS +executable into the examples/QUANTUM/NWChem directory. + +Traditional make: + +% cd ~/lammps/lib/mdi +% python Install.py -m mpi +% cd ~/lammps/src +% make yes-mdi yes-molecule +% make -j mpi +% cp lmp_mpi ~/lammps/examples/QUANTUM/NWChem + +CMake: + +% cd ~/lammps +% mkdir build; cd build +% cmake -DPKG_MDI=yes -DPKG_MOLECULE=yes ../cmake +% make -j +% cp lmp ~/lammps/examples/QUANTUM/NWChem/lmp_mpi + +--------------------------------- +--------------------------------- + +Step 2: Install or download/build MDI code coupling package + +To simply use the MDI python module for the example scripts in this +dir, you only need to install the MDI python module in your +environment. Alternatively, you can download/build MDI itself, which +will include its documentation and examples (as well as libraries and +Python interface). + +NOTE: It should be fine to leave off the version number for the python +module installs, to just grab the latest MDI version. 1.4.16 is the +version of MDI LAMMPS is currently using. + +(option 1) Install MDI python module via pip: + +% pip install 'pymdi>=1.4.14' + +(option 2) Install MDI python module via conda: + +% conda install -c conda-forge pymdi=1.4.16 + +(option 3) Download/build MDI code coupling package + +(a) clone the MDI Git repo + +% git clone https://github.com/MolSSI-MDI/MDI_Library.git mdi + +(b) build MDI + +% cd mdi +% mkdir build; cd build +% cmake .. +% make -j + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that +Python can find MDI: + +For bash: + +% export PYTHONPATH="${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% hash -r + +For (t)csh: + +% setenv PYTHONPATH "${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% rehash + +(d) Check import of 3 Python modules which the script that wraps +NWChem will need: + +% python +>>> import numpy as np +>>> from mpi4py import MPI +>>> import mdi + +--------------------------------- +--------------------------------- + +Step 3: Download/build NWChem PWDFT + +NOTE: As of March 2023, this PWDFT-only repo is part of the new +NWChemEx (exascale) version of NWChem. It will be included in the +NWChemEx repo when it is publicly released. This doc page will be +updated when that happens. + +(a) clone the PWDFT Git repo + +% mkdir nwchem; cd nwchem +% git clone https://github.com/ebylaska/PWDFT.git PWDFT + +(b) build PWDFT + +% cd ~/nwchem/PWDFT +% cd build_library; rm -r * +% cmake -DMAKE_LIBRARY=true -DCMAKE_POSITION_INDEPENDENT_CODE=ON ../Nwpw +% make -j # should produce libpwdft.so in build_library + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc +file so that the libpwdft.so file can be found: + +For bash: + +% export LD_LIBRARY_PATH="${HOME}/nwchem/PWDFT/build_library:${LD_LIBRARY_PATH}" +% hash -r + +For (t)csh: + +% setenv LD_LIBRARY_PATH "${HOME}/nwchem/PWDFT/build_library:${LD_LIBRARY_PATH}" +% rehash + +--------------------------------- +--------------------------------- + +Step 4: Perform test runs in any of 3 modes + +These tests are in lammps/examples/QUANTUM/NWChem + +in.series = series of several W conformations +in.water.qmmm = QMMM of two-water system, 1 QM + 1 MM +in.zeolite.qmmm = QMMM of zeolite, MM zeolite + QM methane molecule + +** run LAMMPS-only versions of water and zeolite problems + +lmp_mpi -log log.water.mm.1 < in.water.mm + +lmp_mpi -log log.zeolite.mm.1 < in.zeolite.mm + +** run LAMMPS and PWDFT with TCP/IP, 1 or more procs each + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.series.tcp.1 -in in.series & +python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method TCP -port 8021 -hostname localhost" template.w.nw w.nw log.series.pwdft.tcp.1 + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.water.qmmm.tcp.1 -in in.water.qmmm & +mpirun -np 2 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method TCP -port 8021 -hostname localhost" template.water.nw water.nw log.water.pwdft.qmmm.tcp.2 + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.zeolite.qmmm.tcp.1 -in in.zeolite.qmmm & +mpirun -np 8 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method TCP -port 8021 -hostname localhost" template.methane.nw methane.nw log.zeolite.pwdft.qmmm.tcp.8 + +** run LAMMPS and PWDFT with MPI, 1 or more procs each + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.series.mpi.1 -in in.series : -np 1 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.w.nw w.nw log.series.pwdft.mpi.1 + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.qmmm.mpi.1 -in in.water.qmmm : -np 2 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.water.nw water.nw log.water.pwdft.qmmm.mpi.2 + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.zeolite.qmmm.mpi.1 -in in.zeolite.qmmm : -np 8 python nwchem_mdi.py -mdi "-name NWChem -role ENGINE -method MPI" template.methane.nw methane.nw log.zeolite.pwdft.qmmm.mpi.8 + +** run PWDFT as plugin MDI engine, 1 or more procs + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/NWChem" -log log.series.plugin.1 -in in.series.plugin + +mpirun -np 2 lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/NWChem" -log log.water.qmmm.plugin.2 -in in.water.qmmm.plugin + +mpirun -np 8 lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/NWChem" -log log.zeolite.qmmm.plugin.8 -in in.zeolite.qmmm.plugin diff --git a/examples/QUANTUM/NWChem/data.w.bcc b/examples/QUANTUM/NWChem/data.w.bcc new file mode 100644 index 0000000000..62d758a4d2 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.w.bcc @@ -0,0 +1,12 @@ +LAMMPS data file from VASP file VASP/POSCAR_bcc + +2 atoms +1 atom types +0.0 3.1654062429393064 xlo xhi +0.0 3.1654062429393064 ylo yhi +0.0 3.1654062429393064 zlo zhi + +Atoms + +1 1 0 0 0 +2 1 1.5827031214696532 1.5827031214696532 1.5827031214696532 diff --git a/examples/QUANTUM/NWChem/data.w.bcc_222 b/examples/QUANTUM/NWChem/data.w.bcc_222 new file mode 100644 index 0000000000..0157229f1c --- /dev/null +++ b/examples/QUANTUM/NWChem/data.w.bcc_222 @@ -0,0 +1,29 @@ +LAMMPS data file from VASP file VASP/POSCAR_bcc_222 + +18 atoms +1 atom types +0.0 8.9531208783704628 xlo xhi +0.0 3.8768150619108339 ylo yhi +0.0 45.534159244872015 zlo zhi + 2.2382802195926157 0 0 xy xz yz + +Atoms + +1 1 0 0 15 +2 1 6.7148406587778462 1.2922716873036106 15.913774073227765 +3 1 4.4765604391852314 2.5845433746072226 16.827548146455531 +4 1 11.191401097963077 3.876815061910833 17.741322219683298 +5 1 6.7148406587778471 1.2922716873036111 18.655096292911061 +6 1 4.4765604391852305 2.5845433746072222 19.568870366138828 +7 1 2.2382802195926152 3.876815061910833 20.482644439366592 +8 1 6.7148406587778453 1.2922716873036111 21.396418512594359 +9 1 4.4765604391852305 2.5845433746072222 22.310192585822122 +10 1 2.2382802195926148 3.8768150619108321 23.223966659049893 +11 1 6.7148406587778453 1.2922716873036102 24.137740732277656 +12 1 4.4765604391852305 2.5845433746072195 25.051514805505423 +13 1 2.2382802195926148 3.8768150619108321 25.965288878733183 +14 1 6.7148406587778444 1.2922716873036084 26.879062951960954 +15 1 4.4765604391852314 2.5845433746072204 27.792837025188717 +16 1 2.2382802195926139 3.8768150619108304 28.706611098416481 +17 1 6.7148406587778453 1.2922716873036102 29.620385171644248 +18 1 4.4765604391852269 2.5845433746072204 30.534159244872015 diff --git a/examples/QUANTUM/NWChem/data.w.diamond b/examples/QUANTUM/NWChem/data.w.diamond new file mode 100644 index 0000000000..1944b651a5 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.w.diamond @@ -0,0 +1,14 @@ +LAMMPS data file from VASP file VASP/POSCAR_diamond + +4 atoms +1 atom types +0.0 2.8200563642280549 xlo xhi +0.0 2.8200563642280549 ylo yhi +0.0 3.9881619569478763 zlo zhi + +Atoms + +1 1 0 0 0 +2 1 1.4100281821140275 0 0.99704048923696909 +3 1 1.4100281821140275 1.4100281821140275 1.9940809784739382 +4 1 0 1.4100281821140275 2.991121467710907 diff --git a/examples/QUANTUM/NWChem/data.w.fcc_001 b/examples/QUANTUM/NWChem/data.w.fcc_001 new file mode 100644 index 0000000000..9578ba0f85 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.w.fcc_001 @@ -0,0 +1,28 @@ +LAMMPS data file from VASP file VASP/POSCAR_fcc_001 + +18 atoms +1 atom types +0.0 4.4765604391852305 xlo xhi +0.0 4.4765604391852305 ylo yhi +0.0 113.81190612996821 zlo zhi + +Atoms + +1 1 0 0 30 +2 1 2.2382802195926152 2.2382802195926152 33.165406242939305 +3 1 0 0 36.33081248587861 +4 1 2.2382802195926152 2.2382802195926152 39.496218728817922 +5 1 0 0 42.661624971757227 +6 1 2.2382802195926152 2.2382802195926152 45.827031214696532 +7 1 0 0 48.992437457635837 +8 1 2.2382802195926152 2.2382802195926152 52.157843700575143 +9 1 0 0 55.323249943514455 +10 1 2.2382802195926152 2.2382802195926152 58.488656186453753 +11 1 0 0 61.654062429393065 +12 1 2.2382802195926152 2.2382802195926152 64.819468672332363 +13 1 0 0 67.984874915271675 +14 1 2.2382802195926152 2.2382802195926152 71.150281158210987 +15 1 0 0 74.315687401150285 +16 1 2.2382802195926152 2.2382802195926152 77.481093644089597 +17 1 0 0 80.646499887028909 +18 1 2.2382802195926152 2.2382802195926152 83.811906129968207 diff --git a/examples/QUANTUM/NWChem/data.w.sc_001 b/examples/QUANTUM/NWChem/data.w.sc_001 new file mode 100644 index 0000000000..8a5b70046a --- /dev/null +++ b/examples/QUANTUM/NWChem/data.w.sc_001 @@ -0,0 +1,19 @@ +LAMMPS data file from VASP file VASP/POSCAR_sc_001 + +9 atoms +1 atom types +0.0 2.5123845999742804 xlo xhi +0.0 2.5123845999742804 ylo yhi +0.0 50.099076799794247 zlo zhi + +Atoms + +1 1 0 0 15.000000000000002 +2 1 0 0 17.512384599974283 +3 1 0 0 20.024769199948562 +4 1 0 0 22.537153799922841 +5 1 0 0 25.049538399897123 +6 1 0 0 27.561922999871406 +7 1 0 0 30.074307599845682 +8 1 0 0 32.586692199819964 +9 1 0 0 35.099076799794247 diff --git a/examples/QUANTUM/NWChem/data.water.mm b/examples/QUANTUM/NWChem/data.water.mm new file mode 100644 index 0000000000..4a9f54f501 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.water.mm @@ -0,0 +1,45 @@ +LAMMPS data file for water dimer in large box + +6 atoms +4 bonds +2 angles +2 atom types +1 bond types +1 angle types +-6.879301 6.879301 xlo xhi +-6.879301 6.879301 ylo yhi +-6.879301 6.879301 zlo zhi + +Masses + +1 15.99491 +2 1.008 + +Bond Coeffs + +1 554.25 1.0 + +Angle Coeffs + +1 47.744 109.4 + +Atoms + +1 1 1 -0.8476 0.161560 -0.052912 0.033173 +2 1 2 0.4238 0.803054 0.369132 -0.511660 +3 1 2 0.4238 -0.325571 -0.669574 -0.488560 +4 2 1 -0.8476 0.021259 0.506771 2.831278 +5 2 2 0.4238 -0.721039 1.083100 2.758378 +6 2 2 0.4238 0.158220 0.181883 1.945696 + +Bonds + +1 1 1 2 +2 1 1 3 +3 1 4 5 +4 1 4 6 + +Angles + +1 1 2 1 3 +2 1 5 4 6 diff --git a/examples/QUANTUM/NWChem/data.water.qmmm b/examples/QUANTUM/NWChem/data.water.qmmm new file mode 100644 index 0000000000..cd21c69f52 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.water.qmmm @@ -0,0 +1,48 @@ +LAMMPS data file for water dimer in large box - for QMMM with different types + +6 atoms +4 atom types +4 bonds +1 bond types +2 angles +1 angle types + +-6.879301 6.879301 xlo xhi +-6.879301 6.879301 ylo yhi +-6.879301 6.879301 zlo zhi + +Masses + +1 15.99491 +2 1.008 +3 15.99491 +4 1.008 + +Bond Coeffs + +1 554.25 1.0 + +Angle Coeffs + +1 47.744 109.4 + +Atoms + +1 1 1 -0.8476 0.161560 -0.052912 0.033173 +2 1 2 0.4238 0.803054 0.369132 -0.511660 +3 1 2 0.4238 -0.325571 -0.669574 -0.488560 +4 2 3 -0.8476 0.021259 0.506771 2.831278 +5 2 4 0.4238 -0.721039 1.083100 2.758378 +6 2 4 0.4238 0.158220 0.181883 1.945696 + +Bonds + +1 1 1 2 +2 1 1 3 +3 1 4 5 +4 1 4 6 + +Angles + +1 1 2 1 3 +2 1 5 4 6 diff --git a/examples/QUANTUM/NWChem/data.zeolite b/examples/QUANTUM/NWChem/data.zeolite new file mode 100644 index 0000000000..4a038142c4 --- /dev/null +++ b/examples/QUANTUM/NWChem/data.zeolite @@ -0,0 +1,114 @@ +LAMMPS data file for SiO2 zeolite with one methane moleclue + +77 atoms +4 atom types +4 bonds +1 bond types +6 angles +1 angle types +-5.9266 5.9926 xlo xhi +-5.9266 5.9926 ylo yhi +-5.9266 5.9926 zlo zhi + +Masses + +1 28.0855 +2 15.99491 +3 12.0 +4 1.008 + +Atoms + +1 0 1 1.910418 0.00000 4.38651 2.18123 +2 0 1 1.910418 0.00000 -4.38651 2.18123 +3 0 1 1.910418 0.00000 4.38651 -2.18123 +4 0 1 1.910418 0.00000 -4.38651 -2.18123 +5 0 1 1.910418 2.18123 0.00000 4.38651 +6 0 1 1.910418 2.18123 0.00000 -4.38651 +7 0 1 1.910418 -2.18123 0.00000 4.38651 +8 0 1 1.910418 -2.18123 0.00000 -4.38651 +9 0 1 1.910418 4.38651 2.18123 0.00000 +10 0 1 1.910418 -4.38651 2.18123 0.00000 +11 0 1 1.910418 4.38651 -2.18123 0.00000 +12 0 1 1.910418 -4.38651 -2.18123 0.00000 +13 0 1 1.910418 4.38651 0.00000 -2.18123 +14 0 1 1.910418 -4.38651 0.00000 -2.18123 +15 0 1 1.910418 4.38651 0.00000 2.18123 +16 0 1 1.910418 -4.38651 0.00000 2.18123 +17 0 1 1.910418 0.00000 2.18123 -4.38651 +18 0 1 1.910418 0.00000 2.18123 4.38651 +19 0 1 1.910418 0.00000 -2.18123 -4.38651 +20 0 1 1.910418 0.00000 -2.18123 4.38651 +21 0 1 1.910418 2.18123 4.38651 0.00000 +22 0 1 1.910418 2.18123 -4.38651 0.00000 +23 0 1 1.910418 -2.18123 4.38651 0.00000 +24 0 1 1.910418 -2.18123 -4.38651 0.00000 +25 0 2 -0.955209 0.00000 -5.92660 2.64860 +26 0 2 -0.955209 0.00000 -5.92660 -2.64860 +27 0 2 -0.955209 2.64860 0.00000 -5.92660 +28 0 2 -0.955209 -2.64860 0.00000 -5.92660 +29 0 2 -0.955209 -5.92660 2.64860 0.00000 +30 0 2 -0.955209 -5.92660 -2.64860 0.00000 +31 0 2 -0.955209 -5.92660 0.00000 -2.64860 +32 0 2 -0.955209 -5.92660 0.00000 2.64860 +33 0 2 -0.955209 0.00000 2.64860 -5.92660 +34 0 2 -0.955209 0.00000 -2.64860 -5.92660 +35 0 2 -0.955209 2.64860 -5.92660 0.00000 +36 0 2 -0.955209 -2.64860 -5.92660 0.00000 +37 0 2 -0.955209 0.00000 3.45272 3.45272 +38 0 2 -0.955209 0.00000 -3.45272 3.45272 +39 0 2 -0.955209 0.00000 3.45272 -3.45272 +40 0 2 -0.955209 0.00000 -3.45272 -3.45272 +41 0 2 -0.955209 3.45272 0.00000 3.45272 +42 0 2 -0.955209 3.45272 0.00000 -3.45272 +43 0 2 -0.955209 -3.45272 0.00000 3.45272 +44 0 2 -0.955209 -3.45272 0.00000 -3.45272 +45 0 2 -0.955209 3.45272 3.45272 0.00000 +46 0 2 -0.955209 -3.45272 3.45272 0.00000 +47 0 2 -0.955209 3.45272 -3.45272 0.00000 +48 0 2 -0.955209 -3.45272 -3.45272 0.00000 +49 0 2 -0.955209 1.28702 1.28702 4.12598 +50 0 2 -0.955209 -1.28702 -1.28702 4.12598 +51 0 2 -0.955209 -1.28702 1.28702 -4.12598 +52 0 2 -0.955209 1.28702 -1.28702 -4.12598 +53 0 2 -0.955209 4.12598 1.28702 1.28702 +54 0 2 -0.955209 4.12598 -1.28702 -1.28702 +55 0 2 -0.955209 -4.12598 -1.28702 1.28702 +56 0 2 -0.955209 -4.12598 1.28702 -1.28702 +57 0 2 -0.955209 1.28702 4.12598 1.28702 +58 0 2 -0.955209 -1.28702 4.12598 -1.28702 +59 0 2 -0.955209 1.28702 -4.12598 -1.28702 +60 0 2 -0.955209 -1.28702 -4.12598 1.28702 +61 0 2 -0.955209 1.28702 1.28702 -4.12598 +62 0 2 -0.955209 -1.28702 -1.28702 -4.12598 +63 0 2 -0.955209 1.28702 -1.28702 4.12598 +64 0 2 -0.955209 -1.28702 1.28702 4.12598 +65 0 2 -0.955209 1.28702 4.12598 -1.28702 +66 0 2 -0.955209 -1.28702 4.12598 1.28702 +67 0 2 -0.955209 -1.28702 -4.12598 -1.28702 +68 0 2 -0.955209 1.28702 -4.12598 1.28702 +69 0 2 -0.955209 4.12598 1.28702 -1.28702 +70 0 2 -0.955209 4.12598 -1.28702 1.28702 +71 0 2 -0.955209 -4.12598 1.28702 1.28702 +72 0 2 -0.955209 -4.12598 -1.28702 -1.28702 +73 1 3 -0.66 0.00000 0.00000 0.00000 +74 1 4 0.165 0.00000 -0.89000 -0.62930 +75 1 4 0.165 0.00000 0.89000 -0.62930 +76 1 4 0.165 -0.89000 0.00000 0.62930 +77 1 4 0.165 0.89000 0.00000 0.62930 + +Bonds + +1 1 73 74 +2 1 73 75 +3 1 73 76 +4 1 73 77 + +Angles + +1 1 74 73 75 +2 1 74 73 76 +3 1 74 73 77 +4 1 75 73 76 +5 1 75 73 77 +6 1 76 73 77 diff --git a/examples/QUANTUM/NWChem/in.series b/examples/QUANTUM/NWChem/in.series new file mode 100644 index 0000000000..f9f24863eb --- /dev/null +++ b/examples/QUANTUM/NWChem/in.series @@ -0,0 +1,40 @@ +# multiple W conformations with NWChem + +# configs that don't currently work well +# w.bcc_222 w.fcc_001 + +variable datafile index w.bcc w.diamond w.sc_001 +variable p equal extract_setting(world_size) + +mdi connect + +label loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.${datafile}.$p + + read_data data.${datafile} + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W connect no + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.${datafile}.$p id x y z fx fy fz + + run 0 + + clear + +next datafile + +jump SELF loop + +mdi exit diff --git a/examples/QUANTUM/NWChem/in.series.plugin b/examples/QUANTUM/NWChem/in.series.plugin new file mode 100644 index 0000000000..e37d5d6705 --- /dev/null +++ b/examples/QUANTUM/NWChem/in.series.plugin @@ -0,0 +1,38 @@ +# multiple W conformations with NWChem + +# configs that don't currently work well +# w.bcc_222 w.fcc_001 + +variable datafile index w.bcc w.diamond w.sc_001 +variable p equal extract_setting(world_size) + +label loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.plugin.${datafile}.$p + + read_data data.${datafile} + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.plugin.${datafile} id x y z fx fy fz + + mdi plugin nwchem_mdi mdi "-role ENGINE -name LATTE -method LINK" & + extra "template.w.nw w.nw log.series.pwdft.plugin.$p" & + command "run 0" + + clear + +next datafile + +jump SELF loop diff --git a/examples/QUANTUM/NWChem/in.water.mm b/examples/QUANTUM/NWChem/in.water.mm new file mode 100644 index 0000000000..4391191c76 --- /dev/null +++ b/examples/QUANTUM/NWChem/in.water.mm @@ -0,0 +1,34 @@ +# MM for water dimer + +units real +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.water.mm + +group mm molecule 1 +group qm molecule 2 + +# pair style must define stand-alone short-range Coulombics + +pair_style lj/cut/coul/cut 6.0 +pair_coeff 1 1 0.13506 3.166 +pair_coeff 2 2 0.0 1.0 + +velocity all create 300.0 458732 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +timestep 1.0 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + pe etotal press + +thermo 1 + +run 10 diff --git a/examples/QUANTUM/NWChem/in.water.qmmm b/examples/QUANTUM/NWChem/in.water.qmmm new file mode 100644 index 0000000000..fd15bcc417 --- /dev/null +++ b/examples/QUANTUM/NWChem/in.water.qmmm @@ -0,0 +1,61 @@ +# QMMM with NWChem + +units real +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.water.qmmm + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +group mm molecule 2 + +# remove bonds/angles between QM atoms + +delete_bonds qm multi remove special + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# QM O,H = types 1,2 +# MM O,H = types 3,4 +# QM O,H atoms do not LJ interact with each other +# only MM O atoms LJ interact with other b/c MM H is zero +# MM/QM O do LJ interact with each other, same as pair of MM O atoms +# MM O and QM H do LJ interact with each other with non-zero H epsilon = 0.044 +# geometric mixing for epsilon, arithmetic for sigma +# this is to provide stability for QM H atoms + +# mixing only for MM-O/QM-O and MM-O/QM-H + +pair_style hybrid/overlay lj/cut 6.0 coul/cut 6.0 +pair_coeff 1 1 lj/cut 0.0 3.165558 +pair_coeff 2 2 lj/cut 0.0 0.7 +pair_coeff 3 3 lj/cut 0.155394 3.165558 +pair_coeff 4 4 lj/cut 0.0 0.7 +pair_coeff 1 3 lj/cut 0.155394 3.165558 +pair_coeff 2 3 lj/cut 0.08268818537130924 1.932779 +pair_coeff * * coul/cut + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 0.1 + +fix 1 all nve + +fix 2 qm mdi/qmmm potential elements O H O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press + +thermo 1 +run 10 diff --git a/examples/QUANTUM/NWChem/in.water.qmmm.plugin b/examples/QUANTUM/NWChem/in.water.qmmm.plugin new file mode 100644 index 0000000000..1310cdfa12 --- /dev/null +++ b/examples/QUANTUM/NWChem/in.water.qmmm.plugin @@ -0,0 +1,65 @@ +# QMMM with NWChem + +units real +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.water.qmmm + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +group mm molecule 2 + +# remove bonds/angles between QM atoms + +delete_bonds qm multi remove special + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# QM O,H = types 1,2 +# MM O,H = types 3,4 +# QM O,H atoms do not LJ interact with each other +# only MM O atoms LJ interact with other b/c MM H is zero +# MM/QM O do LJ interact with each other, same as pair of MM O atoms +# MM O and QM H do LJ interact with each other with non-zero H epsilon = 0.044 +# geometric mixing for epsilon, arithmetic for sigma +# this is to provide stability for QM H atoms + +# mixing only for MM-O/QM-O and MM-O/QM-H + +pair_style hybrid/overlay lj/cut 6.0 coul/cut 6.0 +pair_coeff 1 1 lj/cut 0.0 3.165558 +pair_coeff 2 2 lj/cut 0.0 0.7 +pair_coeff 3 3 lj/cut 0.155394 3.165558 +pair_coeff 4 4 lj/cut 0.0 0.7 +pair_coeff 1 3 lj/cut 0.155394 3.165558 +pair_coeff 2 3 lj/cut 0.08268818537130924 1.932779 +pair_coeff * * coul/cut + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 0.1 + +fix 1 all nve + +fix 2 qm mdi/qmmm potential elements O H O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press +thermo 1 + +variable p equal extract_setting(world_size) + +mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" & + extra "template.water.nw water.nw log.water.pwdft.qmmm.plugin.$p" & + command "run 10" diff --git a/examples/QUANTUM/NWChem/in.zeolite.mm b/examples/QUANTUM/NWChem/in.zeolite.mm new file mode 100644 index 0000000000..7b7246b339 --- /dev/null +++ b/examples/QUANTUM/NWChem/in.zeolite.mm @@ -0,0 +1,104 @@ +# MM for SiO2 zeolite with one methane molecule + +# CHIK potential +# EPL, Carre, Horbach, Ispas, Kob, 82, 17001 (2008) +# B = 1/rho + +#q Si = 1.910418 +#q O = -0.955209 +#A OO = 659.595398 eV +#B OO = 2.590066 1/Ang +#C OO = 26.836679 eV-Ang^6 +#A SiO = 27029.419922 eV +#B SiO = 5.158606 1/Ang +#C SiO = 148.099091 eV-Ang^6 +#A SiSi = 3150.462646 eV +#B SiSi = 2.851451 1/Ang +#C SiSi = 626.7519553 eV-Ang^6 + +# LJ params for methane and O from Table 1 +# Bhatia and Nicholson, J Phys Chem C, 2012, 116, 2344-2355. + +#q C = -0.66 +#Q H = 0.165 +#sigma C = 0.34 nm +#sigma H = 0.265 nm +#sigma O = 0.28 nm +#eps/kB C = 55.082 K = 0.004745993 eV +#eps/kB H = 7.905 K = 0.000681113 eV +#eps/kB O = 492.7 K = 0.0424522 eV + +# LJ params for silicon +#e-Journal of Surf Sci and Nanotech, Inui and Iwasaki, 15, 40-49 (2017) + +#sigma Si = 3.826 Ang +#eps Si = 17.4 meV = 0.0174 eV + +# C-H bond and methane angle params + +#OPLS C-H bond k = 29.40 ev/Ang^2 +#C-H bond r0 = 1.09 Angs +#methane angles = 109.5 degrees +#C-H angle k/kB = 2000 K/rad^2 + +# conversions + +#1 eV = 11606 K +#1 eV = 23.0609 kcal/mole +#1 kcal/mole = 503.2761 K +#1 kcal = 4.814 kJoule + +# ------------------------- + +units metal +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.zeolite + +group mm type 1 2 +group qm type 3 4 + +# pair style must define stand-alone short-range Coulombics +# arithmetic mixing + +pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5 + +pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553 +pair_coeff 2 2 buck 659.595398 0.38609055 26.836679 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 +pair_coeff 1 3 lj/cut 0.009087 3.613 +pair_coeff 1 4 lj/cut 0.00344258 3.238 +pair_coeff 2 3 lj/cut 0.01419429 3.1 +pair_coeff 2 4 lj/cut 0.00537724 2.725 +pair_coeff 3 3 lj/cut 0.004746 3.4 +pair_coeff 4 4 lj/cut 0.00068111 2.65 +pair_coeff * * coul/cut + +bond_style harmonic +bond_coeff 1 29.40 1.09 + +angle_style harmonic +angle_coeff 1 0.172325 109.5 + +#velocity all create 300.0 458732 + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +# dynamic or frozen zeolite + +fix 1 all nve +#fix 1 qm nve + +timestep 0.0001 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + pe etotal press + +thermo 1 + +run 3 diff --git a/examples/QUANTUM/NWChem/in.zeolite.qmmm b/examples/QUANTUM/NWChem/in.zeolite.qmmm new file mode 100644 index 0000000000..53441c80ba --- /dev/null +++ b/examples/QUANTUM/NWChem/in.zeolite.qmmm @@ -0,0 +1,70 @@ +# QMMM for SiO2 zeolite with one methane molecule + +units metal +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.zeolite + +# MM atoms are Si,O +# QM atoms are C,H + +group mm type 1 2 +group qm type 3 4 + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# MM Si,O = types 1,2 +# QM C,H = types 3,4 +# MM Si,O atoms do not LJ interact with each other (just via Buckingham) +# QM C,H atoms do not LJ interact with each other +# MM Si,O and QM C,H do LJ interact with each other + +pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5 + +pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553 +pair_coeff 2 2 buck 659.595398 0.38609055 26.836679 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 + +pair_coeff 1 3 lj/cut 0.09087 3.613 +pair_coeff 1 4 lj/cut 0.0344258 3.238 +pair_coeff 2 3 lj/cut 0.1419429 3.1 +pair_coeff 2 4 lj/cut 0.035857762359063315 1.932779 + +pair_coeff 3 3 lj/cut 0.0 3.4 +pair_coeff 4 4 lj/cut 0.0 2.65 +pair_coeff * * coul/cut + +bond_style harmonic +bond_coeff 1 29.40 1.09 + +angle_style harmonic +angle_coeff 1 0.172325 109.5 + +# remove bonds/angles in QM methane molecule + +delete_bonds qm multi remove special + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 458732 + +# QMMM dynamics with small timestep +# dynamic or frozen zeolite + +#fix 1 all nve +fix 1 qm nve + +fix 2 qm mdi/qmmm potential elements Si O C H +fix_modify 2 energy yes + +timestep 0.0001 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press +thermo 1 + +run 2 diff --git a/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin b/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin new file mode 100644 index 0000000000..6b6c6147ed --- /dev/null +++ b/examples/QUANTUM/NWChem/in.zeolite.qmmm.plugin @@ -0,0 +1,74 @@ +# QMMM for SiO2 zeolite with one methane molecule + +units metal +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.zeolite + +# MM atoms are Si,O +# QM atoms are C,H + +group mm type 1 2 +group qm type 3 4 + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# MM Si,O = types 1,2 +# QM C,H = types 3,4 +# MM Si,O atoms do not LJ interact with each other (just via Buckingham) +# QM C,H atoms do not LJ interact with each other +# MM Si,O and QM C,H do LJ interact with each other + +pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5 + +pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553 +pair_coeff 2 2 buck 659.595398 0.38609055 26.836679 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 + +pair_coeff 1 3 lj/cut 0.09087 3.613 +pair_coeff 1 4 lj/cut 0.0344258 3.238 +pair_coeff 2 3 lj/cut 0.1419429 3.1 +pair_coeff 2 4 lj/cut 0.035857762359063315 1.932779 # same as water + +pair_coeff 3 3 lj/cut 0.0 3.4 +pair_coeff 4 4 lj/cut 0.0 2.65 +pair_coeff * * coul/cut + +bond_style harmonic +bond_coeff 1 29.40 1.09 + +angle_style harmonic +angle_coeff 1 0.172325 109.5 + +# remove bonds/angles in QM methane molecule + +delete_bonds qm multi remove special + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 458732 + +# QMMM dynamics with small timestep +# dynamic or frozen zeolite + +#fix 1 all nve +fix 1 qm nve + +fix 2 qm mdi/qmmm potential elements Si O C H +fix_modify 2 energy yes + +timestep 0.0001 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press +thermo 1 + +variable p equal extract_setting(world_size) + +mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" & + extra "template.methane.nw methane.nw log.zeolite.pwdft.qmmm.plugin.$p" & + command "run 2" diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.mpi.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.mpi.1 new file mode 100644 index 0000000000..fb8fbd6c12 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.mpi.1 @@ -0,0 +1,21 @@ +LAMMPS (8 Feb 2023) +# multiple W conformations with NWChem + +# configs that don't currently work well +# w.bcc_222 w.fcc_001 + +variable datafile index w.bcc w.diamond w.sc_001 +variable p equal extract_setting(world_size) + +mdi connect + +label loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.${datafile}.$p + log log.series.w.bcc.$p + log log.series.w.bcc.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.1 new file mode 100644 index 0000000000..73ee0e510e --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.1 @@ -0,0 +1,19 @@ +LAMMPS (8 Feb 2023) +# multiple W conformations with NWChem + +# configs that don't currently work well +# w.bcc_222 w.fcc_001 + +variable datafile index w.bcc w.diamond w.sc_001 +variable p equal extract_setting(world_size) + +label loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.plugin.${datafile}.$p + log log.series.plugin.w.bcc.$p + log log.series.plugin.w.bcc.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.bcc.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.bcc.1 new file mode 100644 index 0000000000..dd2dd9169a --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.bcc.1 @@ -0,0 +1,67 @@ + + read_data data.${datafile} + read_data data.w.bcc +Reading data file ... + orthogonal box = (0 0 0) to (3.1654062 3.1654062 3.1654062) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2 atoms + read_data CPU = 0.001 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.plugin.${datafile} id x y z fx fy fz + + mdi plugin nwchem_mdi mdi "-role ENGINE -name LATTE -method LINK" extra "template.w.nw w.nw log.series.pwdft.plugin.$p" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.301 | 2.301 | 2.301 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -548.43494 0 +Loop time of 5.49e-07 on 1 procs for 0 steps with 2 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 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 | | 5.49e-07 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 33 ave 33 max 33 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 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.plugin.${datafile}.$p + log log.series.plugin.w.diamond.$p + log log.series.plugin.w.diamond.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.diamond.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.diamond.1 new file mode 100644 index 0000000000..933039c140 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.diamond.1 @@ -0,0 +1,67 @@ + + read_data data.${datafile} + read_data data.w.diamond +Reading data file ... + orthogonal box = (0 0 0) to (2.8200564 2.8200564 3.988162) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms + read_data CPU = 0.000 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.plugin.${datafile} id x y z fx fy fz + + mdi plugin nwchem_mdi mdi "-role ENGINE -name LATTE -method LINK" extra "template.w.nw w.nw log.series.pwdft.plugin.$p" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.301 | 2.301 | 2.301 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -984.24541 0 +Loop time of 5.41e-07 on 1 procs for 0 steps with 4 atoms + +0.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 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 | | 5.41e-07 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 55 ave 55 max 55 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 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.plugin.${datafile}.$p + log log.series.plugin.w.sc_001.$p + log log.series.plugin.w.sc_001.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.sc_001.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.sc_001.1 new file mode 100644 index 0000000000..461356c418 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.plugin.w.sc_001.1 @@ -0,0 +1,59 @@ + + read_data data.${datafile} + read_data data.w.sc_001 +Reading data file ... + orthogonal box = (0 0 0) to (2.5123846 2.5123846 50.099077) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms + read_data CPU = 0.000 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.plugin.${datafile} id x y z fx fy fz + + mdi plugin nwchem_mdi mdi "-role ENGINE -name LATTE -method LINK" extra "template.w.nw w.nw log.series.pwdft.plugin.$p" command "run 0" +run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.302 | 2.302 | 2.302 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -2524.2082 0 +Loop time of 5.82e-07 on 1 procs for 0 steps with 9 atoms + +171.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 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 | | 5.82e-07 | | |100.00 + +Nlocal: 9 ave 9 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 27 ave 27 max 27 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 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop +Total wall time: 0:00:21 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.mpi.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.mpi.1 new file mode 100644 index 0000000000..c7705f041b --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.mpi.1 @@ -0,0 +1,2397 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:46 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + generating 1d pseudopotential file: ./W.psp + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 12 norm=12.2903 corrected norm=12 (error=0.290271) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.532 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 10 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:38:47 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.674215046115e+01 -8.251196e-02 9.196301e-04 + 20 -1.749771236403e+01 -1.002147e-01 1.472766e-03 + 30 -1.823150320727e+01 -3.534576e-02 3.524284e-04 + 40 -1.846047982908e+01 -2.204551e-02 2.446432e-04 + 50 -1.868365376681e+01 -1.854154e-02 2.029002e-04 + 60 -1.881117950998e+01 -4.287319e-04 1.464725e-05 + 70 -1.881133499557e+01 -6.036766e-08 1.955112e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:38:47 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -1.8811334996e+01 ( -9.40567e+00 /ion) + total orbital energy: 6.3205159164e+00 ( 1.05342e+00 /electron) + hartree energy : 1.5018043194e-01 ( 2.50301e-02 /electron) + exc-corr energy : -9.2446725740e+00 ( -1.54078e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.2028654702e+01 ( 2.00478e+00 /electron) + V_local (planewave) : 9.8433605672e+00 ( 1.64056e+00 /electron) + V_nl (planewave) : -9.6868404003e+00 ( -1.61447e+00 /electron) + V_Coul (planewave) : 3.0036086388e-01 ( 5.00601e-02 /electron) + V_xc (planewave) : -6.1650198159e+00 ( -1.02750e+00 /electron) + Viral Coefficient : -4.7454506982e-01 + + orbital energy: + 6.7570236e-01 ( 18.387eV) + 6.7570093e-01 ( 18.387eV) + 6.7569918e-01 ( 18.387eV) + 4.5449701e-01 ( 12.368eV) + 4.5449681e-01 ( 12.368eV) + 2.2416167e-01 ( 6.100eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9450 17.9453 17.9452 ) au +|mu| = 31.0820 au ( 78.9979 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.220e-01 + main loop : 1.088e-01 + epilogue : 1.590e-04 + total : 5.309e-01 + cputime/step: 3.871e-04 ( 281 evaluations, 69 linesearches) + + Time spent doing total step percent + total time 5.326872e-01 1.895684e-03 100.00% + total FFT time 4.430269e-02 1.576608e-04 8.32% + lagrange multipliers 2.533000e-04 9.014235e-07 0.05% + local potentials 3.347000e-06 1.191103e-08 0.00% + non-local potentials 1.635984e-03 5.822007e-06 0.31% + ffm_dgemm 5.309390e-04 1.889463e-06 0.10% + fmf_dgemm 7.341450e-04 2.612616e-06 0.14% + m_diagonalize 2.439160e-04 8.680285e-07 0.05% + mmm_multiply 4.611300e-05 1.641032e-07 0.01% + SCVtrans 5.179300e-05 1.843167e-07 0.01% + + >>> job completed at Wed Mar 22 12:38:47 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:47 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.536 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + wavefnc cutoff = 10.000 fft = 14 x 14 x 14 ( 171 waves 171 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:38:47 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -2.015461227870e+01 -1.152391e-06 1.541098e-08 + 20 -2.015461250697e+01 -6.884596e-08 1.359336e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:38:47 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -2.0154612507e+01 ( -1.00773e+01 /ion) + total orbital energy: 5.1934744194e+00 ( 8.65579e-01 /electron) + hartree energy : 2.9548501467e-01 ( 4.92475e-02 /electron) + exc-corr energy : -9.4995084169e+00 ( -1.58325e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.4375731298e+01 ( 2.39596e+00 /electron) + V_local (planewave) : 1.1537789121e+01 ( 1.92296e+00 /electron) + V_nl (planewave) : -1.4962091802e+01 ( -2.49368e+00 /electron) + V_Coul (planewave) : 5.9097002933e-01 ( 9.84950e-02 /electron) + V_xc (planewave) : -6.3489242272e+00 ( -1.05815e+00 /electron) + Viral Coefficient : -6.3873320169e-01 + + orbital energy: + 5.4868319e-01 ( 14.931eV) + 5.4868125e-01 ( 14.930eV) + 5.4867927e-01 ( 14.930eV) + 3.7006985e-01 ( 10.070eV) + 3.7006983e-01 ( 10.070eV) + 2.1055382e-01 ( 5.730eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9452 17.9453 17.9453 ) au +|mu| = 31.0821 au ( 78.9982 Debye ) + + + Ion Forces (au): + 1 W ( 0.00000 -0.00000 0.00000 ) + 2 W ( 0.00000 -0.00000 0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.545e-02 + main loop : 6.420e-02 + epilogue : 7.310e-04 + total : 1.004e-01 + cputime/step: 1.211e-03 ( 53 evaluations, 12 linesearches) + + Time spent doing total step percent + total time 6.333207e-01 1.194945e-02 100.00% + total FFT time 8.407158e-02 1.586256e-03 13.27% + lagrange multipliers 3.533010e-04 6.666057e-06 0.06% + local potentials 1.259700e-05 2.376792e-07 0.00% + non-local potentials 2.644675e-03 4.989953e-05 0.42% + ffm_dgemm 7.637930e-04 1.441119e-05 0.12% + fmf_dgemm 1.099083e-03 2.073742e-05 0.17% + m_diagonalize 3.051740e-04 5.758000e-06 0.05% + mmm_multiply 5.490900e-05 1.036019e-06 0.01% + SCVtrans 6.234800e-05 1.176377e-06 0.01% + + >>> job completed at Wed Mar 22 12:38:47 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:47 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 24 norm=24.6349 corrected norm=24 (error=0.634911) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.591 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 12 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:38:47 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -6.055830132329e+00 -3.950403e-02 1.828100e-06 + 20 -6.385809714715e+00 -3.894785e-02 1.758309e-06 + 30 -6.711168070530e+00 -3.840461e-02 1.691928e-06 + 40 -7.032007984384e+00 -3.787299e-02 1.628803e-06 + 50 -7.348421375629e+00 -3.735174e-02 1.568781e-06 + 60 -7.660489824954e+00 -3.683964e-02 1.511713e-06 + 70 -7.968285124894e+00 -3.633557e-02 1.457453e-06 + 80 -8.271869852255e+00 -3.583846e-02 1.405859e-06 + 90 -8.571297960274e+00 -3.534732e-02 1.356792e-06 + 100 -8.866615388055e+00 -3.486124e-02 1.310118e-06 + 110 -9.157860684583e+00 -3.437936e-02 1.265708e-06 + 120 -9.445065644289e+00 -3.390092e-02 1.223435e-06 + 130 -9.728255950944e+00 -3.342523e-02 1.183180e-06 + 140 -1.000745182635e+01 -3.295167e-02 1.144828e-06 + 150 -1.028266868013e+01 -3.247971e-02 1.108268e-06 + 160 -1.055391775670e+01 -3.200889e-02 1.073396e-06 + 170 -1.082120677550e+01 -3.153881e-02 1.040111e-06 + 180 -1.108454056030e+01 -3.106918e-02 1.008319e-06 + 190 -1.134392165365e+01 -3.059975e-02 9.779312e-07 + 200 -1.159935091250e+01 -3.013035e-02 9.488616e-07 + 210 -1.185082808097e+01 -2.966088e-02 9.210311e-07 + 220 -2.307658315652e+01 -2.660051e+00 3.534559e-02 + 230 -3.129825644760e+01 -8.384921e-02 8.831546e-04 + 240 -3.157478329913e+01 -8.501628e-03 7.365980e-05 + 250 -3.162757137408e+01 -3.007578e-03 8.118567e-04 + 260 -3.166852145652e+01 -6.760182e-03 2.472568e-03 + 270 -3.176521423332e+01 -6.489845e-03 3.635301e-04 + 280 -3.179220352327e+01 -2.631131e-05 6.062148e-07 + 290 -3.179228652997e+01 -8.831259e-07 3.208422e-08 + 300 -3.179228729957e+01 -5.132388e-08 1.166168e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:38:49 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.1792287300e+01 ( -7.94807e+00 /ion) + total orbital energy: 2.6841552423e+01 ( 2.23680e+00 /electron) + hartree energy : 8.0875740830e-01 ( 6.73965e-02 /electron) + exc-corr energy : -2.2041168198e+01 ( -1.83676e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 3.6677604642e+01 ( 3.05647e+00 /electron) + V_local (planewave) : 3.8319838624e+01 ( 3.19332e+00 /electron) + V_nl (planewave) : -3.4094738254e+01 ( -2.84123e+00 /electron) + V_Coul (planewave) : 1.6175148166e+00 ( 1.34793e-01 /electron) + V_xc (planewave) : -1.5678667407e+01 ( -1.30656e+00 /electron) + Viral Coefficient : -2.6817597046e-01 + + orbital energy: + 1.4446153e+00 ( 39.310eV) + 1.4446141e+00 ( 39.310eV) + 1.2075227e+00 ( 32.859eV) + 1.2075208e+00 ( 32.859eV) + 1.2040031e+00 ( 32.763eV) + 1.1965068e+00 ( 32.559eV) + 1.1964933e+00 ( 32.558eV) + 1.0077700e+00 ( 27.423eV) + 9.8716725e-01 ( 26.862eV) + 8.7232872e-01 ( 23.737eV) + 8.7232366e-01 ( 23.737eV) + 7.7991047e-01 ( 21.223eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 0.0000 ) +spin down = ( -0.0000 0.0000 0.0000 ) + total = ( -0.0000 0.0000 0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9749 31.9747 67.8288 ) au +|mu| = 81.5200 au ( 207.1913 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.290e-02 + main loop : 2.339e+00 + epilogue : 2.700e-04 + total : 2.372e+00 + cputime/step: 1.454e-03 ( 1609 evaluations, 294 linesearches) + + Time spent doing total step percent + total time 3.007315e+00 1.869059e-03 100.00% + total FFT time 7.064330e-01 4.390509e-04 23.49% + lagrange multipliers 6.188984e-03 3.846479e-06 0.21% + local potentials 1.690400e-05 1.050590e-08 0.00% + non-local potentials 4.272599e-02 2.655438e-05 1.42% + ffm_dgemm 1.453702e-02 9.034820e-06 0.48% + fmf_dgemm 2.303273e-02 1.431493e-05 0.77% + m_diagonalize 5.477974e-03 3.404583e-06 0.18% + mmm_multiply 1.458873e-03 9.066955e-07 0.05% + SCVtrans 8.520560e-04 5.295562e-07 0.03% + + >>> job completed at Wed Mar 22 12:38:49 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:49 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.595 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 16 ( 160 waves 160 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:38:49 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -3.617033061710e+01 -3.447767e-05 2.051315e-07 + 20 -3.617035193509e+01 -9.144932e-08 2.233123e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:38:49 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.6170351935e+01 ( -9.04259e+00 /ion) + total orbital energy: 2.3048851372e+01 ( 1.92074e+00 /electron) + hartree energy : 1.2466960309e+00 ( 1.03891e-01 /electron) + exc-corr energy : -2.2474177760e+01 ( -1.87285e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 4.2172537419e+01 ( 3.51438e+00 /electron) + V_local (planewave) : 4.2389901334e+01 ( 3.53249e+00 /electron) + V_nl (planewave) : -4.8042727436e+01 ( -4.00356e+00 /electron) + V_Coul (planewave) : 2.4933920618e+00 ( 2.07783e-01 /electron) + V_xc (planewave) : -1.5964252007e+01 ( -1.33035e+00 /electron) + Viral Coefficient : -4.5346301687e-01 + + orbital energy: + 1.2694201e+00 ( 34.543eV) + 1.2694200e+00 ( 34.543eV) + 1.0542936e+00 ( 28.689eV) + 1.0542930e+00 ( 28.689eV) + 1.0521347e+00 ( 28.630eV) + 1.0163764e+00 ( 27.657eV) + 1.0163729e+00 ( 27.657eV) + 8.0982926e-01 ( 22.037eV) + 7.9408393e-01 ( 21.608eV) + 7.3283710e-01 ( 19.942eV) + 7.2768246e-01 ( 19.801eV) + 7.2768240e-01 ( 19.801eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 -0.0000 ) +spin down = ( -0.0000 0.0000 -0.0000 ) + total = ( -0.0000 0.0000 -0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9748 31.9748 67.8288 ) au +|mu| = 81.5201 au ( 207.1914 Debye ) + + + Ion Forces (au): + 1 W ( -0.00006 0.00001 0.00000 ) + 2 W ( -0.00006 0.00001 -0.00000 ) + 3 W ( 0.00005 -0.00001 0.00000 ) + 4 W ( 0.00006 -0.00001 -0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.698e-02 + main loop : 1.063e-01 + epilogue : 1.782e-03 + total : 1.551e-01 + cputime/step: 1.611e-03 ( 66 evaluations, 16 linesearches) + + Time spent doing total step percent + total time 3.162662e+00 4.791912e-02 100.00% + total FFT time 7.429673e-01 1.125708e-02 23.49% + lagrange multipliers 6.602280e-03 1.000345e-04 0.21% + local potentials 3.458900e-05 5.240758e-07 0.00% + non-local potentials 4.642936e-02 7.034751e-04 1.47% + ffm_dgemm 1.572267e-02 2.382223e-04 0.50% + fmf_dgemm 2.503290e-02 3.792864e-04 0.79% + m_diagonalize 5.753158e-03 8.716906e-05 0.18% + mmm_multiply 1.507230e-03 2.283682e-05 0.05% + SCVtrans 8.849210e-04 1.340789e-05 0.03% + + >>> job completed at Wed Mar 22 12:38:49 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:49 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 54 norm=55.9896 corrected norm=54 (error=1.98964) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.774 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33676 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08448 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33676 ) + C.O.M. ( 0.00000 0.00000 47.33676 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + wavefnc cutoff = 5.000 fft = 8 x 8 x 140 ( 614 waves 614 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:38:50 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.537543929874e+01 -2.016560e+00 3.077105e-03 + 20 -3.254785807349e+01 -1.663493e+00 2.853796e-03 + 30 -4.810772454500e+01 -1.411329e+00 2.524724e-03 + 40 -5.924331815603e+01 -8.722325e-01 1.601473e-03 + 50 -6.598737094914e+01 -5.386274e-01 1.018644e-03 + 60 -7.047458695974e+01 -3.842901e-01 7.275415e-04 + 70 -7.391410353045e+01 -3.094978e-01 5.927380e-04 + 80 -7.675659679950e+01 -2.575519e-01 5.074834e-04 + 90 -7.908051946463e+01 -2.066346e-01 4.202545e-04 + 100 -8.091371386799e+01 -1.620794e-01 3.417256e-04 + 110 -8.236293503847e+01 -1.299053e-01 2.852820e-04 + 120 -8.354092927149e+01 -1.068684e-01 2.434477e-04 + 130 -8.451154165098e+01 -8.805956e-02 2.067634e-04 + 140 -8.530664269190e+01 -7.198981e-02 1.738582e-04 + 150 -8.596030731896e+01 -5.983311e-02 1.488597e-04 + 160 -8.651711846167e+01 -5.225598e-02 1.343065e-04 + 170 -8.701856676886e+01 -4.832242e-02 1.282183e-04 + 180 -8.748424331332e+01 -4.442332e-02 1.222405e-04 + 190 -8.787610642248e+01 -3.338040e-02 9.947921e-05 + 200 -8.811847068979e+01 -1.693656e-02 5.903923e-05 + 210 -8.830054273921e+01 -3.581922e-03 6.916884e-05 + 220 -8.831280544154e+01 -5.396840e-05 7.863732e-07 + 230 -8.831301827046e+01 -3.445163e-06 4.311563e-08 + 240 -8.831302766242e+01 -1.599960e-07 7.829532e-10 + 250 -8.831302775935e+01 -9.692576e-08 4.617615e-10 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:38:59 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -8.8313027759e+01 ( -9.81256e+00 /ion) + total orbital energy: -5.1543739929e+00 ( -1.90903e-01 /electron) + hartree energy : 1.9217358728e+03 ( 7.11754e+01 /electron) + exc-corr energy : -4.2845603491e+01 ( -1.58687e+00 /electron) + ion-ion energy : 1.8531858410e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 4.3121050224e+01 ( 1.59708e+00 /electron) + V_local (planewave) : -3.8291999293e+03 ( -1.41822e+02 /electron) + V_nl (planewave) : -3.4310258960e+01 ( -1.27075e+00 /electron) + V_Coul (planewave) : 3.8434717456e+03 ( 1.42351e+02 /electron) + V_xc (planewave) : -2.8236981532e+01 ( -1.04581e+00 /electron) + Viral Coefficient : -1.1195326637e+00 + + orbital energy: + 1.2651002e-01 ( 3.443eV) + 1.8839147e-02 ( 0.513eV) + 1.5118032e-02 ( 0.411eV) + -2.7745187e-03 ( -0.075eV) + -4.3030191e-03 ( -0.117eV) + -4.6545708e-03 ( -0.127eV) + -1.4954346e-02 ( -0.407eV) + -1.6336988e-02 ( -0.445eV) + -2.5371336e-02 ( -0.690eV) + -3.3327415e-02 ( -0.907eV) + -3.4658629e-02 ( -0.943eV) + -4.4732074e-02 ( -1.217eV) + -5.0668501e-02 ( -1.379eV) + -5.6656231e-02 ( -1.542eV) + -5.6949941e-02 ( -1.550eV) + -6.8047676e-02 ( -1.852eV) + -9.2316879e-02 ( -2.512eV) + -9.7184443e-02 ( -2.645eV) + -1.2662593e-01 ( -3.446eV) + -1.4011181e-01 ( -3.813eV) + -1.7225396e-01 ( -4.687eV) + -2.0713982e-01 ( -5.637eV) + -2.4175322e-01 ( -6.578eV) + -2.7471999e-01 ( -7.476eV) + -3.0358991e-01 ( -8.261eV) + -3.2631421e-01 ( -8.880eV) + -3.4220877e-01 ( -9.312eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 -0.0000 ) +spin down = ( 0.0000 -0.0000 -0.0000 ) + total = ( 0.0000 -0.0000 -0.0000 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0001 0.0000 2556.1878 ) au +|mu| = 2556.1878 au ( 6496.8070 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.712e-01 + main loop : 9.266e+00 + epilogue : 2.242e-03 + total : 9.639e+00 + cputime/step: 9.542e-03 ( 971 evaluations, 241 linesearches) + + Time spent doing total step percent + total time 1.280374e+01 1.318614e-02 100.00% + total FFT time 5.641512e+00 5.810003e-03 44.06% + lagrange multipliers 1.029000e-01 1.059732e-04 0.80% + local potentials 1.287240e-04 1.325685e-07 0.00% + non-local potentials 9.192912e-01 9.467468e-04 7.18% + ffm_dgemm 3.260871e-01 3.358261e-04 2.55% + fmf_dgemm 6.958791e-01 7.166623e-04 5.43% + m_diagonalize 2.143142e-02 2.207150e-05 0.17% + mmm_multiply 6.996908e-03 7.205878e-06 0.05% + SCVtrans 2.344807e-03 2.414837e-06 0.02% + + >>> job completed at Wed Mar 22 12:38:59 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 12:38:59 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + converting .... psi:13 spin:1 + converting .... psi:14 spin:1 + converting .... psi:15 spin:1 + converting .... psi:16 spin:1 + converting .... psi:17 spin:1 + converting .... psi:18 spin:1 + converting .... psi:19 spin:1 + converting .... psi:20 spin:1 + converting .... psi:21 spin:1 + converting .... psi:22 spin:1 + converting .... psi:23 spin:1 + converting .... psi:24 spin:1 + converting .... psi:25 spin:1 + converting .... psi:26 spin:1 + converting .... psi:27 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.778 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33677 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08449 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33677 ) + C.O.M. ( 0.00000 0.00000 47.33677 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 192 ( 1654 waves 1654 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 12:39:00 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -9.275052119381e+01 -2.122242e-03 2.935377e-05 + 20 -9.275868040192e+01 -9.515326e-05 2.529918e-06 + 30 -9.275878712055e+01 -1.142202e-06 1.213725e-08 + 40 -9.275883858492e+01 -3.931136e-05 2.900787e-06 + 50 -9.275989368099e+01 -1.676866e-04 3.620223e-06 + 60 -9.276172965263e+01 -1.366180e-04 1.437493e-06 + 70 -9.276242641237e+01 -4.950588e-05 9.514774e-07 + 80 -9.276275885983e+01 -2.351096e-05 4.450692e-07 + 90 -9.276288269800e+01 -6.609562e-06 1.250224e-07 + 100 -9.276292451479e+01 -2.485196e-06 4.417831e-08 + 110 -9.276293769116e+01 -6.446969e-07 1.169540e-08 + 120 -9.276294176248e+01 -2.348768e-07 4.151375e-09 + 130 -9.276294233017e+01 -9.807081e-08 1.296479e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 12:39:11 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -9.2762942330e+01 ( -1.03070e+01 /ion) + total orbital energy: -5.0623378840e+00 ( -1.87494e-01 /electron) + hartree energy : 1.9260817620e+03 ( 7.13364e+01 /electron) + exc-corr energy : -4.3777835977e+01 ( -1.62140e+00 /electron) + ion-ion energy : 1.8531856136e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 5.2807679120e+01 ( 1.95584e+00 /electron) + V_local (planewave) : -3.8274779701e+03 ( -1.41758e+02 /electron) + V_nl (planewave) : -5.3582190935e+01 ( -1.98453e+00 /electron) + V_Coul (planewave) : 3.8521635239e+03 ( 1.42673e+02 /electron) + V_xc (planewave) : -2.8973379949e+01 ( -1.07309e+00 /electron) + Viral Coefficient : -1.0958636692e+00 + + orbital energy: + 1.0091573e-01 ( 2.746eV) + 4.2336667e-02 ( 1.152eV) + 2.1250054e-02 ( 0.578eV) + -4.9936494e-03 ( -0.136eV) + -3.0518213e-02 ( -0.830eV) + -3.4502515e-02 ( -0.939eV) + -4.1369266e-02 ( -1.126eV) + -5.3099040e-02 ( -1.445eV) + -5.7197969e-02 ( -1.556eV) + -5.8820459e-02 ( -1.601eV) + -6.6577151e-02 ( -1.812eV) + -6.8252501e-02 ( -1.857eV) + -7.4315282e-02 ( -2.022eV) + -9.2483451e-02 ( -2.517eV) + -9.7091101e-02 ( -2.642eV) + -9.8701112e-02 ( -2.686eV) + -9.9172297e-02 ( -2.699eV) + -1.1503130e-01 ( -3.130eV) + -1.2350704e-01 ( -3.361eV) + -1.2461151e-01 ( -3.391eV) + -1.3767779e-01 ( -3.746eV) + -1.5539558e-01 ( -4.229eV) + -1.8177422e-01 ( -4.946eV) + -2.1054366e-01 ( -5.729eV) + -2.3653121e-01 ( -6.436eV) + -2.6484631e-01 ( -7.207eV) + -2.6865877e-01 ( -7.311eV) + +== Center of Charge == + +spin up = ( 0.0037 0.0007 0.0001 ) +spin down = ( 0.0037 0.0007 0.0001 ) + total = ( 0.0037 0.0007 0.0001 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.2017 -0.0359 2556.1810 ) au +|mu| = 2556.1810 au ( 6496.7896 Debye ) + + + Ion Forces (au): + 1 W ( -0.00665 -0.00100 -0.21569 ) + 2 W ( 0.00352 0.00053 -0.00769 ) + 3 W ( 0.00252 0.00038 -0.00345 ) + 4 W ( 0.00056 0.00009 0.00018 ) + 5 W ( 0.00014 0.00003 -0.00010 ) + 6 W ( 0.00056 0.00011 -0.00037 ) + 7 W ( 0.00249 0.00051 0.00324 ) + 8 W ( 0.00347 0.00072 0.00752 ) + 9 W ( -0.00655 -0.00135 0.21561 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 5.431e-01 + main loop : 1.167e+01 + epilogue : 2.666e-02 + total : 1.224e+01 + cputime/step: 2.658e-02 ( 439 evaluations, 124 linesearches) + + Time spent doing total step percent + total time 2.511120e+01 5.720091e-02 100.00% + total FFT time 1.195307e+01 2.722795e-02 47.60% + lagrange multipliers 1.578137e-01 3.594845e-04 0.63% + local potentials 5.548580e-04 1.263913e-06 0.00% + non-local potentials 2.142632e+00 4.880710e-03 8.53% + ffm_dgemm 7.997696e-01 1.821799e-03 3.18% + fmf_dgemm 1.656305e+00 3.772905e-03 6.60% + m_diagonalize 3.045132e-02 6.936519e-05 0.12% + mmm_multiply 9.809945e-03 2.234612e-05 0.04% + SCVtrans 3.383629e-03 7.707583e-06 0.01% + + >>> job completed at Wed Mar 22 12:39:11 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:04 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 12 norm=12.2903 corrected norm=12 (error=0.290271) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.532 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 10 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:04 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.674215046115e+01 -8.251196e-02 9.196301e-04 + 20 -1.749771236403e+01 -1.002147e-01 1.472766e-03 + 30 -1.823150320727e+01 -3.534576e-02 3.524284e-04 + 40 -1.846047982908e+01 -2.204551e-02 2.446432e-04 + 50 -1.868365376681e+01 -1.854154e-02 2.029002e-04 + 60 -1.881117950998e+01 -4.287319e-04 1.464725e-05 + 70 -1.881133499557e+01 -6.036766e-08 1.955112e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:04 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -1.8811334996e+01 ( -9.40567e+00 /ion) + total orbital energy: 6.3205159164e+00 ( 1.05342e+00 /electron) + hartree energy : 1.5018043194e-01 ( 2.50301e-02 /electron) + exc-corr energy : -9.2446725740e+00 ( -1.54078e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.2028654702e+01 ( 2.00478e+00 /electron) + V_local (planewave) : 9.8433605672e+00 ( 1.64056e+00 /electron) + V_nl (planewave) : -9.6868404003e+00 ( -1.61447e+00 /electron) + V_Coul (planewave) : 3.0036086388e-01 ( 5.00601e-02 /electron) + V_xc (planewave) : -6.1650198159e+00 ( -1.02750e+00 /electron) + Viral Coefficient : -4.7454506982e-01 + + orbital energy: + 6.7570236e-01 ( 18.387eV) + 6.7570093e-01 ( 18.387eV) + 6.7569918e-01 ( 18.387eV) + 4.5449701e-01 ( 12.368eV) + 4.5449681e-01 ( 12.368eV) + 2.2416167e-01 ( 6.100eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9450 17.9453 17.9452 ) au +|mu| = 31.0820 au ( 78.9979 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.496e-02 + main loop : 1.043e-01 + epilogue : 2.530e-04 + total : 1.295e-01 + cputime/step: 3.712e-04 ( 281 evaluations, 69 linesearches) + + Time spent doing total step percent + total time 1.312236e-01 4.669878e-04 100.00% + total FFT time 4.236834e-02 1.507770e-04 32.29% + lagrange multipliers 2.336690e-04 8.315623e-07 0.18% + local potentials 3.448000e-06 1.227046e-08 0.00% + non-local potentials 1.560344e-03 5.552826e-06 1.19% + ffm_dgemm 5.100320e-04 1.815060e-06 0.39% + fmf_dgemm 7.351090e-04 2.616046e-06 0.56% + m_diagonalize 2.286610e-04 8.137402e-07 0.17% + mmm_multiply 4.442300e-05 1.580890e-07 0.03% + SCVtrans 4.797800e-05 1.707402e-07 0.04% + + >>> job completed at Wed Mar 22 13:17:04 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:04 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.536 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + wavefnc cutoff = 10.000 fft = 14 x 14 x 14 ( 171 waves 171 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:04 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -2.015461227870e+01 -1.152391e-06 1.541098e-08 + 20 -2.015461250697e+01 -6.884596e-08 1.359336e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:04 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -2.0154612507e+01 ( -1.00773e+01 /ion) + total orbital energy: 5.1934744194e+00 ( 8.65579e-01 /electron) + hartree energy : 2.9548501467e-01 ( 4.92475e-02 /electron) + exc-corr energy : -9.4995084169e+00 ( -1.58325e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.4375731298e+01 ( 2.39596e+00 /electron) + V_local (planewave) : 1.1537789121e+01 ( 1.92296e+00 /electron) + V_nl (planewave) : -1.4962091802e+01 ( -2.49368e+00 /electron) + V_Coul (planewave) : 5.9097002933e-01 ( 9.84950e-02 /electron) + V_xc (planewave) : -6.3489242272e+00 ( -1.05815e+00 /electron) + Viral Coefficient : -6.3873320169e-01 + + orbital energy: + 5.4868319e-01 ( 14.931eV) + 5.4868125e-01 ( 14.930eV) + 5.4867927e-01 ( 14.930eV) + 3.7006985e-01 ( 10.070eV) + 3.7006983e-01 ( 10.070eV) + 2.1055382e-01 ( 5.730eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9452 17.9453 17.9453 ) au +|mu| = 31.0821 au ( 78.9982 Debye ) + + + Ion Forces (au): + 1 W ( 0.00000 -0.00000 0.00000 ) + 2 W ( 0.00000 -0.00000 0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.565e-02 + main loop : 6.227e-02 + epilogue : 7.220e-04 + total : 9.864e-02 + cputime/step: 1.175e-03 ( 53 evaluations, 12 linesearches) + + Time spent doing total step percent + total time 2.301125e-01 4.341745e-03 100.00% + total FFT time 8.104117e-02 1.529079e-03 35.22% + lagrange multipliers 3.374650e-04 6.367264e-06 0.15% + local potentials 1.217900e-05 2.297925e-07 0.01% + non-local potentials 2.504244e-03 4.724989e-05 1.09% + ffm_dgemm 7.371550e-04 1.390858e-05 0.32% + fmf_dgemm 1.086779e-03 2.050526e-05 0.47% + m_diagonalize 2.868510e-04 5.412283e-06 0.12% + mmm_multiply 5.258000e-05 9.920755e-07 0.02% + SCVtrans 5.828700e-05 1.099755e-06 0.03% + + >>> job completed at Wed Mar 22 13:17:04 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:04 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 24 norm=24.6349 corrected norm=24 (error=0.634911) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.591 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 12 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:04 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -6.055830132329e+00 -3.950403e-02 1.828100e-06 + 20 -6.385809714715e+00 -3.894785e-02 1.758309e-06 + 30 -6.711168070530e+00 -3.840461e-02 1.691928e-06 + 40 -7.032007984384e+00 -3.787299e-02 1.628803e-06 + 50 -7.348421375629e+00 -3.735174e-02 1.568781e-06 + 60 -7.660489824954e+00 -3.683964e-02 1.511713e-06 + 70 -7.968285124894e+00 -3.633557e-02 1.457453e-06 + 80 -8.271869852255e+00 -3.583846e-02 1.405859e-06 + 90 -8.571297960274e+00 -3.534732e-02 1.356792e-06 + 100 -8.866615388055e+00 -3.486124e-02 1.310118e-06 + 110 -9.157860684583e+00 -3.437936e-02 1.265708e-06 + 120 -9.445065644289e+00 -3.390092e-02 1.223435e-06 + 130 -9.728255950944e+00 -3.342523e-02 1.183180e-06 + 140 -1.000745182635e+01 -3.295167e-02 1.144828e-06 + 150 -1.028266868013e+01 -3.247971e-02 1.108268e-06 + 160 -1.055391775670e+01 -3.200889e-02 1.073396e-06 + 170 -1.082120677550e+01 -3.153881e-02 1.040111e-06 + 180 -1.108454056030e+01 -3.106918e-02 1.008319e-06 + 190 -1.134392165365e+01 -3.059975e-02 9.779312e-07 + 200 -1.159935091250e+01 -3.013035e-02 9.488616e-07 + 210 -1.185082808097e+01 -2.966088e-02 9.210311e-07 + 220 -2.307658315652e+01 -2.660051e+00 3.534559e-02 + 230 -3.129825644760e+01 -8.384921e-02 8.831546e-04 + 240 -3.157478329913e+01 -8.501628e-03 7.365980e-05 + 250 -3.162757137408e+01 -3.007578e-03 8.118567e-04 + 260 -3.166852145652e+01 -6.760182e-03 2.472568e-03 + 270 -3.176521423332e+01 -6.489845e-03 3.635301e-04 + 280 -3.179220352327e+01 -2.631131e-05 6.062148e-07 + 290 -3.179228652997e+01 -8.831259e-07 3.208422e-08 + 300 -3.179228729957e+01 -5.132388e-08 1.166168e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:06 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.1792287300e+01 ( -7.94807e+00 /ion) + total orbital energy: 2.6841552423e+01 ( 2.23680e+00 /electron) + hartree energy : 8.0875740830e-01 ( 6.73965e-02 /electron) + exc-corr energy : -2.2041168198e+01 ( -1.83676e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 3.6677604642e+01 ( 3.05647e+00 /electron) + V_local (planewave) : 3.8319838624e+01 ( 3.19332e+00 /electron) + V_nl (planewave) : -3.4094738254e+01 ( -2.84123e+00 /electron) + V_Coul (planewave) : 1.6175148166e+00 ( 1.34793e-01 /electron) + V_xc (planewave) : -1.5678667407e+01 ( -1.30656e+00 /electron) + Viral Coefficient : -2.6817597046e-01 + + orbital energy: + 1.4446153e+00 ( 39.310eV) + 1.4446141e+00 ( 39.310eV) + 1.2075227e+00 ( 32.859eV) + 1.2075208e+00 ( 32.859eV) + 1.2040031e+00 ( 32.763eV) + 1.1965068e+00 ( 32.559eV) + 1.1964933e+00 ( 32.558eV) + 1.0077700e+00 ( 27.423eV) + 9.8716725e-01 ( 26.862eV) + 8.7232872e-01 ( 23.737eV) + 8.7232366e-01 ( 23.737eV) + 7.7991047e-01 ( 21.223eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 0.0000 ) +spin down = ( -0.0000 0.0000 0.0000 ) + total = ( -0.0000 0.0000 0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9749 31.9747 67.8288 ) au +|mu| = 81.5200 au ( 207.1913 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.306e-02 + main loop : 2.031e+00 + epilogue : 5.200e-04 + total : 2.065e+00 + cputime/step: 1.262e-03 ( 1609 evaluations, 294 linesearches) + + Time spent doing total step percent + total time 2.296604e+00 1.427349e-03 100.00% + total FFT time 6.041492e-01 3.754811e-04 26.31% + lagrange multipliers 3.886039e-03 2.415189e-06 0.17% + local potentials 1.617600e-05 1.005345e-08 0.00% + non-local potentials 3.648634e-02 2.267641e-05 1.59% + ffm_dgemm 1.295028e-02 8.048649e-06 0.56% + fmf_dgemm 2.113136e-02 1.313323e-05 0.92% + m_diagonalize 5.531595e-03 3.437909e-06 0.24% + mmm_multiply 1.293869e-03 8.041448e-07 0.06% + SCVtrans 7.841560e-04 4.873561e-07 0.03% + + >>> job completed at Wed Mar 22 13:17:06 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:06 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.595 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 16 ( 160 waves 160 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:06 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -3.617033061710e+01 -3.447767e-05 2.051315e-07 + 20 -3.617035193509e+01 -9.144932e-08 2.233123e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:06 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.6170351935e+01 ( -9.04259e+00 /ion) + total orbital energy: 2.3048851372e+01 ( 1.92074e+00 /electron) + hartree energy : 1.2466960309e+00 ( 1.03891e-01 /electron) + exc-corr energy : -2.2474177760e+01 ( -1.87285e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 4.2172537419e+01 ( 3.51438e+00 /electron) + V_local (planewave) : 4.2389901334e+01 ( 3.53249e+00 /electron) + V_nl (planewave) : -4.8042727436e+01 ( -4.00356e+00 /electron) + V_Coul (planewave) : 2.4933920618e+00 ( 2.07783e-01 /electron) + V_xc (planewave) : -1.5964252007e+01 ( -1.33035e+00 /electron) + Viral Coefficient : -4.5346301687e-01 + + orbital energy: + 1.2694201e+00 ( 34.543eV) + 1.2694200e+00 ( 34.543eV) + 1.0542936e+00 ( 28.689eV) + 1.0542930e+00 ( 28.689eV) + 1.0521347e+00 ( 28.630eV) + 1.0163764e+00 ( 27.657eV) + 1.0163729e+00 ( 27.657eV) + 8.0982926e-01 ( 22.037eV) + 7.9408393e-01 ( 21.608eV) + 7.3283710e-01 ( 19.942eV) + 7.2768246e-01 ( 19.801eV) + 7.2768240e-01 ( 19.801eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 -0.0000 ) +spin down = ( -0.0000 0.0000 -0.0000 ) + total = ( -0.0000 0.0000 -0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9748 31.9748 67.8288 ) au +|mu| = 81.5201 au ( 207.1914 Debye ) + + + Ion Forces (au): + 1 W ( -0.00006 0.00001 0.00000 ) + 2 W ( -0.00006 0.00001 -0.00000 ) + 3 W ( 0.00005 -0.00001 0.00000 ) + 4 W ( 0.00006 -0.00001 -0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 8.283e-02 + main loop : 1.384e-01 + epilogue : 2.053e-03 + total : 2.233e-01 + cputime/step: 2.097e-03 ( 66 evaluations, 16 linesearches) + + Time spent doing total step percent + total time 2.520381e+00 3.818759e-02 100.00% + total FFT time 6.526095e-01 9.888023e-03 25.89% + lagrange multipliers 4.507901e-03 6.830153e-05 0.18% + local potentials 4.089200e-05 6.195758e-07 0.00% + non-local potentials 4.131665e-02 6.260099e-04 1.64% + ffm_dgemm 1.451011e-02 2.198502e-04 0.58% + fmf_dgemm 2.372824e-02 3.595188e-04 0.94% + m_diagonalize 5.878501e-03 8.906820e-05 0.23% + mmm_multiply 1.361049e-03 2.062195e-05 0.05% + SCVtrans 8.221450e-04 1.245674e-05 0.03% + + >>> job completed at Wed Mar 22 13:17:06 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:06 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 54 norm=55.9896 corrected norm=54 (error=1.98964) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.774 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33676 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08448 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33676 ) + C.O.M. ( 0.00000 0.00000 47.33676 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + wavefnc cutoff = 5.000 fft = 8 x 8 x 140 ( 614 waves 614 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:07 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.537543929874e+01 -2.016560e+00 3.077105e-03 + 20 -3.254785807349e+01 -1.663493e+00 2.853796e-03 + 30 -4.810772454500e+01 -1.411329e+00 2.524724e-03 + 40 -5.924331815603e+01 -8.722325e-01 1.601473e-03 + 50 -6.598737094914e+01 -5.386274e-01 1.018644e-03 + 60 -7.047458695974e+01 -3.842901e-01 7.275415e-04 + 70 -7.391410353045e+01 -3.094978e-01 5.927380e-04 + 80 -7.675659679950e+01 -2.575519e-01 5.074834e-04 + 90 -7.908051946463e+01 -2.066346e-01 4.202545e-04 + 100 -8.091371386799e+01 -1.620794e-01 3.417256e-04 + 110 -8.236293503847e+01 -1.299053e-01 2.852820e-04 + 120 -8.354092927149e+01 -1.068684e-01 2.434477e-04 + 130 -8.451154165098e+01 -8.805956e-02 2.067634e-04 + 140 -8.530664269190e+01 -7.198981e-02 1.738582e-04 + 150 -8.596030731896e+01 -5.983311e-02 1.488597e-04 + 160 -8.651711846167e+01 -5.225598e-02 1.343065e-04 + 170 -8.701856676886e+01 -4.832242e-02 1.282183e-04 + 180 -8.748424331332e+01 -4.442332e-02 1.222405e-04 + 190 -8.787610642248e+01 -3.338040e-02 9.947921e-05 + 200 -8.811847068979e+01 -1.693656e-02 5.903923e-05 + 210 -8.830054273921e+01 -3.581922e-03 6.916884e-05 + 220 -8.831280544154e+01 -5.396840e-05 7.863732e-07 + 230 -8.831301827046e+01 -3.445163e-06 4.311563e-08 + 240 -8.831302766242e+01 -1.599960e-07 7.829532e-10 + 250 -8.831302775935e+01 -9.692576e-08 4.617615e-10 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:16 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -8.8313027759e+01 ( -9.81256e+00 /ion) + total orbital energy: -5.1543739929e+00 ( -1.90903e-01 /electron) + hartree energy : 1.9217358728e+03 ( 7.11754e+01 /electron) + exc-corr energy : -4.2845603491e+01 ( -1.58687e+00 /electron) + ion-ion energy : 1.8531858410e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 4.3121050224e+01 ( 1.59708e+00 /electron) + V_local (planewave) : -3.8291999293e+03 ( -1.41822e+02 /electron) + V_nl (planewave) : -3.4310258960e+01 ( -1.27075e+00 /electron) + V_Coul (planewave) : 3.8434717456e+03 ( 1.42351e+02 /electron) + V_xc (planewave) : -2.8236981532e+01 ( -1.04581e+00 /electron) + Viral Coefficient : -1.1195326637e+00 + + orbital energy: + 1.2651002e-01 ( 3.443eV) + 1.8839147e-02 ( 0.513eV) + 1.5118032e-02 ( 0.411eV) + -2.7745187e-03 ( -0.075eV) + -4.3030191e-03 ( -0.117eV) + -4.6545708e-03 ( -0.127eV) + -1.4954346e-02 ( -0.407eV) + -1.6336988e-02 ( -0.445eV) + -2.5371336e-02 ( -0.690eV) + -3.3327415e-02 ( -0.907eV) + -3.4658629e-02 ( -0.943eV) + -4.4732074e-02 ( -1.217eV) + -5.0668501e-02 ( -1.379eV) + -5.6656231e-02 ( -1.542eV) + -5.6949941e-02 ( -1.550eV) + -6.8047676e-02 ( -1.852eV) + -9.2316879e-02 ( -2.512eV) + -9.7184443e-02 ( -2.645eV) + -1.2662593e-01 ( -3.446eV) + -1.4011181e-01 ( -3.813eV) + -1.7225396e-01 ( -4.687eV) + -2.0713982e-01 ( -5.637eV) + -2.4175322e-01 ( -6.578eV) + -2.7471999e-01 ( -7.476eV) + -3.0358991e-01 ( -8.261eV) + -3.2631421e-01 ( -8.880eV) + -3.4220877e-01 ( -9.312eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 -0.0000 ) +spin down = ( 0.0000 -0.0000 -0.0000 ) + total = ( 0.0000 -0.0000 -0.0000 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0001 0.0000 2556.1878 ) au +|mu| = 2556.1878 au ( 6496.8070 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.906e-01 + main loop : 9.311e+00 + epilogue : 2.276e-03 + total : 9.703e+00 + cputime/step: 9.589e-03 ( 971 evaluations, 241 linesearches) + + Time spent doing total step percent + total time 1.222606e+01 1.259120e-02 100.00% + total FFT time 5.571228e+00 5.737619e-03 45.57% + lagrange multipliers 1.010620e-01 1.040803e-04 0.83% + local potentials 1.368780e-04 1.409660e-07 0.00% + non-local potentials 9.251906e-01 9.528224e-04 7.57% + ffm_dgemm 3.260552e-01 3.357932e-04 2.67% + fmf_dgemm 6.966647e-01 7.174714e-04 5.70% + m_diagonalize 2.152491e-02 2.216777e-05 0.18% + mmm_multiply 6.881618e-03 7.087145e-06 0.06% + SCVtrans 2.273848e-03 2.341759e-06 0.02% + + >>> job completed at Wed Mar 22 13:17:16 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:16 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + converting .... psi:13 spin:1 + converting .... psi:14 spin:1 + converting .... psi:15 spin:1 + converting .... psi:16 spin:1 + converting .... psi:17 spin:1 + converting .... psi:18 spin:1 + converting .... psi:19 spin:1 + converting .... psi:20 spin:1 + converting .... psi:21 spin:1 + converting .... psi:22 spin:1 + converting .... psi:23 spin:1 + converting .... psi:24 spin:1 + converting .... psi:25 spin:1 + converting .... psi:26 spin:1 + converting .... psi:27 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.778 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33677 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08449 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33677 ) + C.O.M. ( 0.00000 0.00000 47.33677 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 192 ( 1654 waves 1654 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:17 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -9.275052119381e+01 -2.122242e-03 2.935377e-05 + 20 -9.275868040192e+01 -9.515326e-05 2.529918e-06 + 30 -9.275878712055e+01 -1.142202e-06 1.213725e-08 + 40 -9.275883858492e+01 -3.931136e-05 2.900787e-06 + 50 -9.275989368099e+01 -1.676866e-04 3.620223e-06 + 60 -9.276172965263e+01 -1.366180e-04 1.437493e-06 + 70 -9.276242641237e+01 -4.950588e-05 9.514774e-07 + 80 -9.276275885983e+01 -2.351096e-05 4.450692e-07 + 90 -9.276288269800e+01 -6.609562e-06 1.250224e-07 + 100 -9.276292451479e+01 -2.485196e-06 4.417831e-08 + 110 -9.276293769116e+01 -6.446969e-07 1.169540e-08 + 120 -9.276294176248e+01 -2.348768e-07 4.151375e-09 + 130 -9.276294233017e+01 -9.807081e-08 1.296479e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:29 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -9.2762942330e+01 ( -1.03070e+01 /ion) + total orbital energy: -5.0623378840e+00 ( -1.87494e-01 /electron) + hartree energy : 1.9260817620e+03 ( 7.13364e+01 /electron) + exc-corr energy : -4.3777835977e+01 ( -1.62140e+00 /electron) + ion-ion energy : 1.8531856136e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 5.2807679120e+01 ( 1.95584e+00 /electron) + V_local (planewave) : -3.8274779701e+03 ( -1.41758e+02 /electron) + V_nl (planewave) : -5.3582190935e+01 ( -1.98453e+00 /electron) + V_Coul (planewave) : 3.8521635239e+03 ( 1.42673e+02 /electron) + V_xc (planewave) : -2.8973379949e+01 ( -1.07309e+00 /electron) + Viral Coefficient : -1.0958636692e+00 + + orbital energy: + 1.0091573e-01 ( 2.746eV) + 4.2336667e-02 ( 1.152eV) + 2.1250054e-02 ( 0.578eV) + -4.9936494e-03 ( -0.136eV) + -3.0518213e-02 ( -0.830eV) + -3.4502515e-02 ( -0.939eV) + -4.1369266e-02 ( -1.126eV) + -5.3099040e-02 ( -1.445eV) + -5.7197969e-02 ( -1.556eV) + -5.8820459e-02 ( -1.601eV) + -6.6577151e-02 ( -1.812eV) + -6.8252501e-02 ( -1.857eV) + -7.4315282e-02 ( -2.022eV) + -9.2483451e-02 ( -2.517eV) + -9.7091101e-02 ( -2.642eV) + -9.8701112e-02 ( -2.686eV) + -9.9172297e-02 ( -2.699eV) + -1.1503130e-01 ( -3.130eV) + -1.2350704e-01 ( -3.361eV) + -1.2461151e-01 ( -3.391eV) + -1.3767779e-01 ( -3.746eV) + -1.5539558e-01 ( -4.229eV) + -1.8177422e-01 ( -4.946eV) + -2.1054366e-01 ( -5.729eV) + -2.3653121e-01 ( -6.436eV) + -2.6484631e-01 ( -7.207eV) + -2.6865877e-01 ( -7.311eV) + +== Center of Charge == + +spin up = ( 0.0037 0.0007 0.0001 ) +spin down = ( 0.0037 0.0007 0.0001 ) + total = ( 0.0037 0.0007 0.0001 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.2017 -0.0359 2556.1810 ) au +|mu| = 2556.1810 au ( 6496.7896 Debye ) + + + Ion Forces (au): + 1 W ( -0.00665 -0.00100 -0.21569 ) + 2 W ( 0.00352 0.00053 -0.00769 ) + 3 W ( 0.00252 0.00038 -0.00345 ) + 4 W ( 0.00056 0.00009 0.00018 ) + 5 W ( 0.00014 0.00003 -0.00010 ) + 6 W ( 0.00056 0.00011 -0.00037 ) + 7 W ( 0.00249 0.00051 0.00324 ) + 8 W ( 0.00347 0.00072 0.00752 ) + 9 W ( -0.00655 -0.00135 0.21561 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 5.438e-01 + main loop : 1.198e+01 + epilogue : 2.676e-02 + total : 1.255e+01 + cputime/step: 2.730e-02 ( 439 evaluations, 124 linesearches) + + Time spent doing total step percent + total time 2.479577e+01 5.648239e-02 100.00% + total FFT time 1.202874e+01 2.740032e-02 48.51% + lagrange multipliers 1.581909e-01 3.603437e-04 0.64% + local potentials 5.581040e-04 1.271308e-06 0.00% + non-local potentials 2.192835e+00 4.995068e-03 8.84% + ffm_dgemm 8.123112e-01 1.850367e-03 3.28% + fmf_dgemm 1.667525e+00 3.798463e-03 6.73% + m_diagonalize 3.069774e-02 6.992651e-05 0.12% + mmm_multiply 9.825792e-03 2.238221e-05 0.04% + SCVtrans 3.424110e-03 7.799795e-06 0.01% + + >>> job completed at Wed Mar 22 13:17:29 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.plugin.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.plugin.1 new file mode 100644 index 0000000000..8245a48462 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.pwdft.plugin.1 @@ -0,0 +1,1198 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:19 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 12 norm=12.2903 corrected norm=12 (error=0.290271) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.532 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 10 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 10 ( 171 waves 171 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:19 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.674215046115e+01 -8.251196e-02 9.196301e-04 + 20 -1.749771236403e+01 -1.002147e-01 1.472766e-03 + 30 -1.823150320727e+01 -3.534576e-02 3.524284e-04 + 40 -1.846047982908e+01 -2.204551e-02 2.446432e-04 + 50 -1.868365376681e+01 -1.854154e-02 2.029002e-04 + 60 -1.881117950998e+01 -4.287319e-04 1.464725e-05 + 70 -1.881133499557e+01 -6.036766e-08 1.955112e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:20 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -1.8811334996e+01 ( -9.40567e+00 /ion) + total orbital energy: 6.3205159164e+00 ( 1.05342e+00 /electron) + hartree energy : 1.5018043194e-01 ( 2.50301e-02 /electron) + exc-corr energy : -9.2446725740e+00 ( -1.54078e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.2028654702e+01 ( 2.00478e+00 /electron) + V_local (planewave) : 9.8433605672e+00 ( 1.64056e+00 /electron) + V_nl (planewave) : -9.6868404003e+00 ( -1.61447e+00 /electron) + V_Coul (planewave) : 3.0036086388e-01 ( 5.00601e-02 /electron) + V_xc (planewave) : -6.1650198159e+00 ( -1.02750e+00 /electron) + Viral Coefficient : -4.7454506982e-01 + + orbital energy: + 6.7570236e-01 ( 18.387eV) + 6.7570093e-01 ( 18.387eV) + 6.7569918e-01 ( 18.387eV) + 4.5449701e-01 ( 12.368eV) + 4.5449681e-01 ( 12.368eV) + 2.2416167e-01 ( 6.100eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9450 17.9453 17.9452 ) au +|mu| = 31.0820 au ( 78.9979 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.760e-01 + main loop : 1.083e-01 + epilogue : 3.260e-04 + total : 4.846e-01 + cputime/step: 3.853e-04 ( 281 evaluations, 69 linesearches) + + Time spent doing total step percent + total time 1.486831e-01 5.291214e-04 100.00% + total FFT time 4.388060e-02 1.561587e-04 29.51% + lagrange multipliers 2.533510e-04 9.016050e-07 0.17% + local potentials 5.159000e-06 1.835943e-08 0.00% + non-local potentials 1.651818e-03 5.878356e-06 1.11% + ffm_dgemm 5.361790e-04 1.908110e-06 0.36% + fmf_dgemm 7.489670e-04 2.665363e-06 0.50% + m_diagonalize 2.423270e-04 8.623737e-07 0.16% + mmm_multiply 4.555200e-05 1.621068e-07 0.03% + SCVtrans 5.897900e-05 2.098897e-07 0.04% + + >>> job completed at Wed Mar 22 13:23:20 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:20 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.536 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 2 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.99088 2.99088 2.99088 ) - atomic mass = 183.951 + G.C. ( 1.49544 1.49544 1.49544 ) + C.O.M. ( 1.49544 1.49544 1.49544 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 6 ( 6 per task) down = 6 ( 6 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.982 0.000 0.000 > + a2 = < 0.000 5.982 0.000 > + a3 = < 0.000 0.000 5.982 > + reciprocal: b1 = < 1.050 0.000 0.000 > + b2 = < 0.000 1.050 0.000 > + b3 = < 0.000 0.000 1.050 > + lattice: a = 5.982 b = 5.982 c = 5.982 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + wavefnc cutoff = 10.000 fft = 14 x 14 x 14 ( 171 waves 171 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 14 x 14 x 14 ( 463 waves 463 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:20 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -2.015461227870e+01 -1.152391e-06 1.541098e-08 + 20 -2.015461250697e+01 -6.884596e-08 1.359336e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:20 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 6.00000 down= 6.00000 (real space) + + + total energy : -2.0154612507e+01 ( -1.00773e+01 /ion) + total orbital energy: 5.1934744194e+00 ( 8.65579e-01 /electron) + hartree energy : 2.9548501467e-01 ( 4.92475e-02 /electron) + exc-corr energy : -9.4995084169e+00 ( -1.58325e+00 /electron) + ion-ion energy : -2.1902017722e+01 ( -1.09510e+01 /ion) + + kinetic (planewave) : 1.4375731298e+01 ( 2.39596e+00 /electron) + V_local (planewave) : 1.1537789121e+01 ( 1.92296e+00 /electron) + V_nl (planewave) : -1.4962091802e+01 ( -2.49368e+00 /electron) + V_Coul (planewave) : 5.9097002933e-01 ( 9.84950e-02 /electron) + V_xc (planewave) : -6.3489242272e+00 ( -1.05815e+00 /electron) + Viral Coefficient : -6.3873320169e-01 + + orbital energy: + 5.4868319e-01 ( 14.931eV) + 5.4868125e-01 ( 14.930eV) + 5.4867927e-01 ( 14.930eV) + 3.7006985e-01 ( 10.070eV) + 3.7006983e-01 ( 10.070eV) + 2.1055382e-01 ( 5.730eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 1.4954 1.4954 1.4954 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 17.9452 17.9453 17.9453 ) au +|mu| = 31.0821 au ( 78.9982 Debye ) + + + Ion Forces (au): + 1 W ( 0.00000 -0.00000 0.00000 ) + 2 W ( 0.00000 -0.00000 0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.605e-02 + main loop : 6.686e-02 + epilogue : 8.060e-04 + total : 1.037e-01 + cputime/step: 1.262e-03 ( 53 evaluations, 12 linesearches) + + Time spent doing total step percent + total time 2.526706e-01 4.767370e-03 100.00% + total FFT time 8.538122e-02 1.610966e-03 33.79% + lagrange multipliers 3.641960e-04 6.871623e-06 0.14% + local potentials 1.539400e-05 2.904528e-07 0.01% + non-local potentials 2.728483e-03 5.148081e-05 1.08% + ffm_dgemm 7.778410e-04 1.467625e-05 0.31% + fmf_dgemm 1.124244e-03 2.121215e-05 0.44% + m_diagonalize 3.047480e-04 5.749962e-06 0.12% + mmm_multiply 5.424200e-05 1.023434e-06 0.02% + SCVtrans 6.965200e-05 1.314189e-06 0.03% + + >>> job completed at Wed Mar 22 13:23:20 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:20 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 24 norm=24.6349 corrected norm=24 (error=0.634911) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.591 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + wavefnc cutoff = 5.000 fft = 10 x 10 x 12 ( 62 waves 62 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 10 x 10 x 12 ( 160 waves 160 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:20 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -6.055830132329e+00 -3.950403e-02 1.828100e-06 + 20 -6.385809714715e+00 -3.894785e-02 1.758309e-06 + 30 -6.711168070530e+00 -3.840461e-02 1.691928e-06 + 40 -7.032007984384e+00 -3.787299e-02 1.628803e-06 + 50 -7.348421375629e+00 -3.735174e-02 1.568781e-06 + 60 -7.660489824954e+00 -3.683964e-02 1.511713e-06 + 70 -7.968285124894e+00 -3.633557e-02 1.457453e-06 + 80 -8.271869852255e+00 -3.583846e-02 1.405859e-06 + 90 -8.571297960274e+00 -3.534732e-02 1.356792e-06 + 100 -8.866615388055e+00 -3.486124e-02 1.310118e-06 + 110 -9.157860684583e+00 -3.437936e-02 1.265708e-06 + 120 -9.445065644289e+00 -3.390092e-02 1.223435e-06 + 130 -9.728255950944e+00 -3.342523e-02 1.183180e-06 + 140 -1.000745182635e+01 -3.295167e-02 1.144828e-06 + 150 -1.028266868013e+01 -3.247971e-02 1.108268e-06 + 160 -1.055391775670e+01 -3.200889e-02 1.073396e-06 + 170 -1.082120677550e+01 -3.153881e-02 1.040111e-06 + 180 -1.108454056030e+01 -3.106918e-02 1.008319e-06 + 190 -1.134392165365e+01 -3.059975e-02 9.779312e-07 + 200 -1.159935091250e+01 -3.013035e-02 9.488616e-07 + 210 -1.185082808097e+01 -2.966088e-02 9.210311e-07 + 220 -2.307658315652e+01 -2.660051e+00 3.534559e-02 + 230 -3.129825644760e+01 -8.384921e-02 8.831546e-04 + 240 -3.157478329913e+01 -8.501628e-03 7.365980e-05 + 250 -3.162757137408e+01 -3.007578e-03 8.118567e-04 + 260 -3.166852145652e+01 -6.760182e-03 2.472568e-03 + 270 -3.176521423332e+01 -6.489845e-03 3.635301e-04 + 280 -3.179220352327e+01 -2.631131e-05 6.062148e-07 + 290 -3.179228652997e+01 -8.831259e-07 3.208422e-08 + 300 -3.179228729957e+01 -5.132388e-08 1.166168e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:21 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.1792287300e+01 ( -7.94807e+00 /ion) + total orbital energy: 2.6841552423e+01 ( 2.23680e+00 /electron) + hartree energy : 8.0875740830e-01 ( 6.73965e-02 /electron) + exc-corr energy : -2.2041168198e+01 ( -1.83676e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 3.6677604642e+01 ( 3.05647e+00 /electron) + V_local (planewave) : 3.8319838624e+01 ( 3.19332e+00 /electron) + V_nl (planewave) : -3.4094738254e+01 ( -2.84123e+00 /electron) + V_Coul (planewave) : 1.6175148166e+00 ( 1.34793e-01 /electron) + V_xc (planewave) : -1.5678667407e+01 ( -1.30656e+00 /electron) + Viral Coefficient : -2.6817597046e-01 + + orbital energy: + 1.4446153e+00 ( 39.310eV) + 1.4446141e+00 ( 39.310eV) + 1.2075227e+00 ( 32.859eV) + 1.2075208e+00 ( 32.859eV) + 1.2040031e+00 ( 32.763eV) + 1.1965068e+00 ( 32.559eV) + 1.1964933e+00 ( 32.558eV) + 1.0077700e+00 ( 27.423eV) + 9.8716725e-01 ( 26.862eV) + 8.7232872e-01 ( 23.737eV) + 8.7232366e-01 ( 23.737eV) + 7.7991047e-01 ( 21.223eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 0.0000 ) +spin down = ( -0.0000 0.0000 0.0000 ) + total = ( -0.0000 0.0000 0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9749 31.9747 67.8288 ) au +|mu| = 81.5200 au ( 207.1913 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.433e-02 + main loop : 1.653e+00 + epilogue : 2.800e-04 + total : 1.688e+00 + cputime/step: 1.028e-03 ( 1609 evaluations, 294 linesearches) + + Time spent doing total step percent + total time 1.944316e+00 1.208400e-03 100.00% + total FFT time 5.239267e-01 3.256226e-04 26.95% + lagrange multipliers 4.009723e-03 2.492059e-06 0.21% + local potentials 1.966300e-05 1.222063e-08 0.00% + non-local potentials 3.117257e-02 1.937388e-05 1.60% + ffm_dgemm 1.059045e-02 6.582006e-06 0.54% + fmf_dgemm 1.719144e-02 1.068455e-05 0.88% + m_diagonalize 4.168782e-03 2.590915e-06 0.21% + mmm_multiply 1.029194e-03 6.396482e-07 0.05% + SCVtrans 7.712430e-04 4.793306e-07 0.04% + + >>> job completed at Wed Mar 22 13:23:21 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:21 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.595 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 4 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 0.00000 ) - atomic mass = 183.951 + 2 W ( 2.66457 0.00000 1.88413 ) - atomic mass = 183.951 + 3 W ( 2.66457 2.66457 3.76827 ) - atomic mass = 183.951 + 4 W ( 0.00000 2.66457 5.65240 ) - atomic mass = 183.951 + G.C. ( 1.33228 1.33228 2.82620 ) + C.O.M. ( 1.33228 1.33228 2.82620 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 12 ( 12 per task) down = 12 ( 12 per task) + + supercell: + volume = 214.04 + lattice: a1 = < 5.329 0.000 0.000 > + a2 = < 0.000 5.329 0.000 > + a3 = < 0.000 0.000 7.537 > + reciprocal: b1 = < 1.179 0.000 0.000 > + b2 = < 0.000 1.179 0.000 > + b3 = < 0.000 0.000 0.834 > + lattice: a = 5.329 b = 5.329 c = 7.537 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 16 ( 160 waves 160 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 16 ( 460 waves 460 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz = 1.68382487 (alpha = 2.71431215 rs = 3.71078182) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:21 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -3.617033061710e+01 -3.447767e-05 2.051315e-07 + 20 -3.617035193509e+01 -9.144932e-08 2.233123e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:22 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 12.00000 down= 12.00000 (real space) + + + total energy : -3.6170351935e+01 ( -9.04259e+00 /ion) + total orbital energy: 2.3048851372e+01 ( 1.92074e+00 /electron) + hartree energy : 1.2466960309e+00 ( 1.03891e-01 /electron) + exc-corr energy : -2.2474177760e+01 ( -1.87285e+00 /electron) + ion-ion energy : -5.1462581522e+01 ( -1.28656e+01 /ion) + + kinetic (planewave) : 4.2172537419e+01 ( 3.51438e+00 /electron) + V_local (planewave) : 4.2389901334e+01 ( 3.53249e+00 /electron) + V_nl (planewave) : -4.8042727436e+01 ( -4.00356e+00 /electron) + V_Coul (planewave) : 2.4933920618e+00 ( 2.07783e-01 /electron) + V_xc (planewave) : -1.5964252007e+01 ( -1.33035e+00 /electron) + Viral Coefficient : -4.5346301687e-01 + + orbital energy: + 1.2694201e+00 ( 34.543eV) + 1.2694200e+00 ( 34.543eV) + 1.0542936e+00 ( 28.689eV) + 1.0542930e+00 ( 28.689eV) + 1.0521347e+00 ( 28.630eV) + 1.0163764e+00 ( 27.657eV) + 1.0163729e+00 ( 27.657eV) + 8.0982926e-01 ( 22.037eV) + 7.9408393e-01 ( 21.608eV) + 7.3283710e-01 ( 19.942eV) + 7.2768246e-01 ( 19.801eV) + 7.2768240e-01 ( 19.801eV) + +== Center of Charge == + +spin up = ( -0.0000 0.0000 -0.0000 ) +spin down = ( -0.0000 0.0000 -0.0000 ) + total = ( -0.0000 0.0000 -0.0000 ) +ionic = ( 1.3323 1.3323 2.8262 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 31.9748 31.9748 67.8288 ) au +|mu| = 81.5201 au ( 207.1914 Debye ) + + + Ion Forces (au): + 1 W ( -0.00006 0.00001 0.00000 ) + 2 W ( -0.00006 0.00001 -0.00000 ) + 3 W ( 0.00005 -0.00001 0.00000 ) + 4 W ( 0.00006 -0.00001 -0.00000 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.162e-02 + main loop : 9.200e-02 + epilogue : 1.537e-03 + total : 1.352e-01 + cputime/step: 1.394e-03 ( 66 evaluations, 16 linesearches) + + Time spent doing total step percent + total time 2.079766e+00 3.151161e-02 100.00% + total FFT time 5.558667e-01 8.422222e-03 26.73% + lagrange multipliers 4.365632e-03 6.614594e-05 0.21% + local potentials 3.695300e-05 5.598939e-07 0.00% + non-local potentials 3.440982e-02 5.213609e-04 1.65% + ffm_dgemm 1.161249e-02 1.759468e-04 0.56% + fmf_dgemm 1.892709e-02 2.867741e-04 0.91% + m_diagonalize 4.406844e-03 6.677036e-05 0.21% + mmm_multiply 1.079749e-03 1.635983e-05 0.05% + SCVtrans 7.970360e-04 1.207630e-05 0.04% + + >>> job completed at Wed Mar 22 13:23:22 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:22 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 54 norm=55.9896 corrected norm=54 (error=1.98964) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.774 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33676 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08448 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33676 ) + C.O.M. ( 0.00000 0.00000 47.33676 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + wavefnc cutoff = 5.000 fft = 8 x 8 x 140 ( 614 waves 614 per task) + + Ewald parameters: + energy cutoff = 10.000 fft = 8 x 8 x 140 ( 1654 waves 1654 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:22 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.537543929874e+01 -2.016560e+00 3.077105e-03 + 20 -3.254785807349e+01 -1.663493e+00 2.853796e-03 + 30 -4.810772454500e+01 -1.411329e+00 2.524724e-03 + 40 -5.924331815603e+01 -8.722325e-01 1.601473e-03 + 50 -6.598737094914e+01 -5.386274e-01 1.018644e-03 + 60 -7.047458695974e+01 -3.842901e-01 7.275415e-04 + 70 -7.391410353045e+01 -3.094978e-01 5.927380e-04 + 80 -7.675659679950e+01 -2.575519e-01 5.074834e-04 + 90 -7.908051946463e+01 -2.066346e-01 4.202545e-04 + 100 -8.091371386799e+01 -1.620794e-01 3.417256e-04 + 110 -8.236293503847e+01 -1.299053e-01 2.852820e-04 + 120 -8.354092927149e+01 -1.068684e-01 2.434477e-04 + 130 -8.451154165098e+01 -8.805956e-02 2.067634e-04 + 140 -8.530664269190e+01 -7.198981e-02 1.738582e-04 + 150 -8.596030731896e+01 -5.983311e-02 1.488597e-04 + 160 -8.651711846167e+01 -5.225598e-02 1.343065e-04 + 170 -8.701856676886e+01 -4.832242e-02 1.282183e-04 + 180 -8.748424331332e+01 -4.442332e-02 1.222405e-04 + 190 -8.787610642248e+01 -3.338040e-02 9.947921e-05 + 200 -8.811847068979e+01 -1.693656e-02 5.903923e-05 + 210 -8.830054273921e+01 -3.581922e-03 6.916884e-05 + 220 -8.831280544154e+01 -5.396840e-05 7.863732e-07 + 230 -8.831301827046e+01 -3.445163e-06 4.311563e-08 + 240 -8.831302766242e+01 -1.599960e-07 7.829532e-10 + 250 -8.831302775935e+01 -9.692576e-08 4.617615e-10 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:30 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -8.8313027759e+01 ( -9.81256e+00 /ion) + total orbital energy: -5.1543739929e+00 ( -1.90903e-01 /electron) + hartree energy : 1.9217358728e+03 ( 7.11754e+01 /electron) + exc-corr energy : -4.2845603491e+01 ( -1.58687e+00 /electron) + ion-ion energy : 1.8531858410e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 4.3121050224e+01 ( 1.59708e+00 /electron) + V_local (planewave) : -3.8291999293e+03 ( -1.41822e+02 /electron) + V_nl (planewave) : -3.4310258960e+01 ( -1.27075e+00 /electron) + V_Coul (planewave) : 3.8434717456e+03 ( 1.42351e+02 /electron) + V_xc (planewave) : -2.8236981532e+01 ( -1.04581e+00 /electron) + Viral Coefficient : -1.1195326637e+00 + + orbital energy: + 1.2651002e-01 ( 3.443eV) + 1.8839147e-02 ( 0.513eV) + 1.5118032e-02 ( 0.411eV) + -2.7745187e-03 ( -0.075eV) + -4.3030191e-03 ( -0.117eV) + -4.6545708e-03 ( -0.127eV) + -1.4954346e-02 ( -0.407eV) + -1.6336988e-02 ( -0.445eV) + -2.5371336e-02 ( -0.690eV) + -3.3327415e-02 ( -0.907eV) + -3.4658629e-02 ( -0.943eV) + -4.4732074e-02 ( -1.217eV) + -5.0668501e-02 ( -1.379eV) + -5.6656231e-02 ( -1.542eV) + -5.6949941e-02 ( -1.550eV) + -6.8047676e-02 ( -1.852eV) + -9.2316879e-02 ( -2.512eV) + -9.7184443e-02 ( -2.645eV) + -1.2662593e-01 ( -3.446eV) + -1.4011181e-01 ( -3.813eV) + -1.7225396e-01 ( -4.687eV) + -2.0713982e-01 ( -5.637eV) + -2.4175322e-01 ( -6.578eV) + -2.7471999e-01 ( -7.476eV) + -3.0358991e-01 ( -8.261eV) + -3.2631421e-01 ( -8.880eV) + -3.4220877e-01 ( -9.312eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 -0.0000 ) +spin down = ( 0.0000 -0.0000 -0.0000 ) + total = ( 0.0000 -0.0000 -0.0000 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0001 0.0000 2556.1878 ) au +|mu| = 2556.1878 au ( 6496.8070 Debye ) + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.226e-01 + main loop : 8.323e+00 + epilogue : 2.219e-03 + total : 8.648e+00 + cputime/step: 8.572e-03 ( 971 evaluations, 241 linesearches) + + Time spent doing total step percent + total time 1.073199e+01 1.105251e-02 100.00% + total FFT time 4.945736e+00 5.093446e-03 46.08% + lagrange multipliers 8.980556e-02 9.248770e-05 0.84% + local potentials 1.234820e-04 1.271699e-07 0.00% + non-local potentials 8.239903e-01 8.485997e-04 7.68% + ffm_dgemm 2.899092e-01 2.985676e-04 2.70% + fmf_dgemm 6.240114e-01 6.426482e-04 5.81% + m_diagonalize 1.887037e-02 1.943396e-05 0.18% + mmm_multiply 5.945749e-03 6.123325e-06 0.06% + SCVtrans 2.362329e-03 2.432883e-06 0.02% + + >>> job completed at Wed Mar 22 13:23:30 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:30 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + writing formatted psp filename: ./W.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + converting .... psi:5 spin:1 + converting .... psi:6 spin:1 + converting .... psi:7 spin:1 + converting .... psi:8 spin:1 + converting .... psi:9 spin:1 + converting .... psi:10 spin:1 + converting .... psi:11 spin:1 + converting .... psi:12 spin:1 + converting .... psi:13 spin:1 + converting .... psi:14 spin:1 + converting .... psi:15 spin:1 + converting .... psi:16 spin:1 + converting .... psi:17 spin:1 + converting .... psi:18 spin:1 + converting .... psi:19 spin:1 + converting .... psi:20 spin:1 + converting .... psi:21 spin:1 + converting .... psi:22 spin:1 + converting .... psi:23 spin:1 + converting .... psi:24 spin:1 + converting .... psi:25 spin:1 + converting .... psi:26 spin:1 + converting .... psi:27 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 1 + processor grid : 1 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: W valence charge = 6.0 lmax =2 + comment = Troullier-Martins pseudopotential + pseudopotential type = 0 + highest angular component = 2 + local potential used = 0 + number of non-local projections = 8 + semicore corrections inlcuded = 1.800 (radius) 4.778 (charge) + cutoff = 2.389 3.185 2.244 + + total charge = 0.000 + + atom composition: + W : 9 + + initial ion positions (au): + 1 W ( 0.00000 0.00000 28.34589 ) - atomic mass = 183.951 + 2 W ( 0.00000 0.00000 33.09361 ) - atomic mass = 183.951 + 3 W ( 0.00000 0.00000 37.84133 ) - atomic mass = 183.951 + 4 W ( 0.00000 0.00000 42.58905 ) - atomic mass = 183.951 + 5 W ( 0.00000 0.00000 47.33677 ) - atomic mass = 183.951 + 6 W ( 0.00000 0.00000 52.08449 ) - atomic mass = 183.951 + 7 W ( 0.00000 0.00000 56.83220 ) - atomic mass = 183.951 + 8 W ( 0.00000 0.00000 61.57992 ) - atomic mass = 183.951 + 9 W ( 0.00000 0.00000 66.32764 ) - atomic mass = 183.951 + G.C. ( 0.00000 0.00000 47.33677 ) + C.O.M. ( 0.00000 0.00000 47.33677 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 27 ( 27 per task) down = 27 ( 27 per task) + + supercell: + volume = 2134.02 + lattice: a1 = < 4.748 0.000 0.000 > + a2 = < 0.000 4.748 0.000 > + a3 = < 0.000 0.000 94.674 > + reciprocal: b1 = < 1.323 0.000 0.000 > + b2 = < 0.000 1.323 0.000 > + b3 = < 0.000 0.000 0.066 > + lattice: a = 4.748 b = 4.748 c = 94.674 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + wavefnc cutoff = 10.000 fft = 12 x 12 x 192 ( 1654 waves 1654 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 12 x 12 x 192 ( 4574 waves 4574 per task) + Ewald summation: cut radius = 3.000 and 8 + Mandelung Wigner-Seitz =-28.56716969 (alpha =-46.05004769 rs = 7.98674752) + + technical parameters: + fixed step: time step = 0.10 ficticious mass = 400000.00 + tolerance = 1.000e-07 (energy) 1.000e-07 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:31 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -9.275052119381e+01 -2.122242e-03 2.935377e-05 + 20 -9.275868040192e+01 -9.515326e-05 2.529918e-06 + 30 -9.275878712055e+01 -1.142202e-06 1.213725e-08 + 40 -9.275883858492e+01 -3.931136e-05 2.900787e-06 + 50 -9.275989368099e+01 -1.676866e-04 3.620223e-06 + 60 -9.276172965263e+01 -1.366180e-04 1.437493e-06 + 70 -9.276242641237e+01 -4.950588e-05 9.514774e-07 + 80 -9.276275885983e+01 -2.351096e-05 4.450692e-07 + 90 -9.276288269800e+01 -6.609562e-06 1.250224e-07 + 100 -9.276292451479e+01 -2.485196e-06 4.417831e-08 + 110 -9.276293769116e+01 -6.446969e-07 1.169540e-08 + 120 -9.276294176248e+01 -2.348768e-07 4.151375e-09 + 130 -9.276294233017e+01 -9.807081e-08 1.296479e-09 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:23:41 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 27.00000 down= 27.00000 (real space) + + + total energy : -9.2762942330e+01 ( -1.03070e+01 /ion) + total orbital energy: -5.0623378840e+00 ( -1.87494e-01 /electron) + hartree energy : 1.9260817620e+03 ( 7.13364e+01 /electron) + exc-corr energy : -4.3777835977e+01 ( -1.62140e+00 /electron) + ion-ion energy : 1.8531856136e+03 ( 2.05910e+02 /ion) + + kinetic (planewave) : 5.2807679120e+01 ( 1.95584e+00 /electron) + V_local (planewave) : -3.8274779701e+03 ( -1.41758e+02 /electron) + V_nl (planewave) : -5.3582190935e+01 ( -1.98453e+00 /electron) + V_Coul (planewave) : 3.8521635239e+03 ( 1.42673e+02 /electron) + V_xc (planewave) : -2.8973379949e+01 ( -1.07309e+00 /electron) + Viral Coefficient : -1.0958636692e+00 + + orbital energy: + 1.0091573e-01 ( 2.746eV) + 4.2336667e-02 ( 1.152eV) + 2.1250054e-02 ( 0.578eV) + -4.9936494e-03 ( -0.136eV) + -3.0518213e-02 ( -0.830eV) + -3.4502515e-02 ( -0.939eV) + -4.1369266e-02 ( -1.126eV) + -5.3099040e-02 ( -1.445eV) + -5.7197969e-02 ( -1.556eV) + -5.8820459e-02 ( -1.601eV) + -6.6577151e-02 ( -1.812eV) + -6.8252501e-02 ( -1.857eV) + -7.4315282e-02 ( -2.022eV) + -9.2483451e-02 ( -2.517eV) + -9.7091101e-02 ( -2.642eV) + -9.8701112e-02 ( -2.686eV) + -9.9172297e-02 ( -2.699eV) + -1.1503130e-01 ( -3.130eV) + -1.2350704e-01 ( -3.361eV) + -1.2461151e-01 ( -3.391eV) + -1.3767779e-01 ( -3.746eV) + -1.5539558e-01 ( -4.229eV) + -1.8177422e-01 ( -4.946eV) + -2.1054366e-01 ( -5.729eV) + -2.3653121e-01 ( -6.436eV) + -2.6484631e-01 ( -7.207eV) + -2.6865877e-01 ( -7.311eV) + +== Center of Charge == + +spin up = ( 0.0037 0.0007 0.0001 ) +spin down = ( 0.0037 0.0007 0.0001 ) + total = ( 0.0037 0.0007 0.0001 ) +ionic = ( 0.0000 0.0000 47.3368 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.2017 -0.0359 2556.1810 ) au +|mu| = 2556.1810 au ( 6496.7896 Debye ) + + + Ion Forces (au): + 1 W ( -0.00665 -0.00100 -0.21569 ) + 2 W ( 0.00352 0.00053 -0.00769 ) + 3 W ( 0.00252 0.00038 -0.00345 ) + 4 W ( 0.00056 0.00009 0.00018 ) + 5 W ( 0.00014 0.00003 -0.00010 ) + 6 W ( 0.00056 0.00011 -0.00037 ) + 7 W ( 0.00249 0.00051 0.00324 ) + 8 W ( 0.00347 0.00072 0.00752 ) + 9 W ( -0.00655 -0.00135 0.21561 ) + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.936e-01 + main loop : 1.056e+01 + epilogue : 2.361e-02 + total : 1.107e+01 + cputime/step: 2.405e-02 ( 439 evaluations, 124 linesearches) + + Time spent doing total step percent + total time 2.181488e+01 4.969221e-02 100.00% + total FFT time 1.065601e+01 2.427338e-02 48.85% + lagrange multipliers 1.394519e-01 3.176582e-04 0.64% + local potentials 4.858950e-04 1.106822e-06 0.00% + non-local potentials 1.944448e+00 4.429267e-03 8.91% + ffm_dgemm 7.140117e-01 1.626450e-03 3.27% + fmf_dgemm 1.488984e+00 3.391762e-03 6.83% + m_diagonalize 2.703476e-02 6.158259e-05 0.12% + mmm_multiply 8.455387e-03 1.926056e-05 0.04% + SCVtrans 3.325962e-03 7.576223e-06 0.02% + + >>> job completed at Wed Mar 22 13:23:41 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.w.bcc.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.w.bcc.1 new file mode 100644 index 0000000000..f348b0cdbf --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.w.bcc.1 @@ -0,0 +1,66 @@ + + read_data data.${datafile} + read_data data.w.bcc +Reading data file ... + orthogonal box = (0 0 0) to (3.1654062 3.1654062 3.1654062) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2 atoms + read_data CPU = 0.001 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W connect no + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.${datafile}.$p id x y z fx fy fz + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.301 | 2.301 | 2.301 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -548.43494 0 +Loop time of 5.15e-07 on 1 procs for 0 steps with 2 atoms + +194.2% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 5.15e-07 | | |100.00 + +Nlocal: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 33 ave 33 max 33 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.${datafile}.$p + log log.series.w.diamond.$p + log log.series.w.diamond.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.w.diamond.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.w.diamond.1 new file mode 100644 index 0000000000..9e97275b88 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.w.diamond.1 @@ -0,0 +1,66 @@ + + read_data data.${datafile} + read_data data.w.diamond +Reading data file ... + orthogonal box = (0 0 0) to (2.8200564 2.8200564 3.988162) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4 atoms + read_data CPU = 0.000 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W connect no + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.${datafile}.$p id x y z fx fy fz + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.301 | 2.301 | 2.301 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -984.24541 0 +Loop time of 6.97e-07 on 1 procs for 0 steps with 4 atoms + +143.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 6.97e-07 | | |100.00 + +Nlocal: 4 ave 4 max 4 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 55 ave 55 max 55 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop + + units metal + atom_style atomic + atom_modify map yes + comm_modify cutoff 2.0 + + log log.series.${datafile}.$p + log log.series.w.sc_001.$p + log log.series.w.sc_001.1 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.series.w.sc_001.1 b/examples/QUANTUM/NWChem/log.22Mar23.series.w.sc_001.1 new file mode 100644 index 0000000000..d093e5b15b --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.series.w.sc_001.1 @@ -0,0 +1,60 @@ + + read_data data.${datafile} + read_data data.w.sc_001 +Reading data file ... + orthogonal box = (0 0 0) to (2.5123846 2.5123846 50.099077) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 9 atoms + read_data CPU = 0.000 seconds + + mass 1 183.84 + + neighbor 1.0 bin + neigh_modify delay 0 every 1 check yes + + fix 1 all mdi/qm elements W connect no + fix_modify 1 energy yes + + #dump 1 all custom 1 dump.series.${datafile}.$p id x y z fx fy fz + + run 0 +WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60) +WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2348) +Per MPI rank memory allocation (min/avg/max) = 2.302 | 2.302 | 2.302 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 0 0 0 -2524.2082 0 +Loop time of 6.96e-07 on 1 procs for 0 steps with 9 atoms + +143.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 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 | | 6.96e-07 | | |100.00 + +Nlocal: 9 ave 9 max 9 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 27 ave 27 max 27 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 +Neighbor list builds = 0 +Dangerous builds = 0 + + clear + +next datafile + +jump SELF loop + +mdi exit +Total wall time: 0:00:24 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.mpi.2 b/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.mpi.2 new file mode 100644 index 0000000000..d60a5c0730 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.mpi.2 @@ -0,0 +1,3152 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:46 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + generating 1d pseudopotential file: ./O.psp + generating 1d pseudopotential file: ./H.psp + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 8.00000 norm=8.87321 corrected norm=8.00000 (error=0.87321) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 54 x 54 x 54 ( 37447 waves 18724 per task) + wavefnc cutoff = 10.000 fft = 54 x 54 x 54 ( 13373 waves 6687 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 54 x 54 x 54 ( 37447 waves 18724 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:46 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 7.089050560355e+00 -3.582537e+00 6.691960e-04 + 20 -1.361280767460e+01 -6.011694e-01 7.883683e-03 + 30 -1.520563524147e+01 -6.939811e-02 8.410800e-04 + 40 -1.621678465147e+01 -2.325456e-02 3.928303e-04 + 50 -1.630501568133e+01 -6.649672e-04 3.407175e-05 + 60 -1.630527117024e+01 -6.605818e-07 7.042042e-09 + 70 -1.630527201766e+01 -3.772506e-09 2.820925e-11 + 80 -1.630527202296e+01 -9.484040e-10 1.063105e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:17:55 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -1.6305272023e+01 ( -5.43509e+00 /ion) + total orbital energy: -4.4097516270e+00 ( -1.10244e+00 /electron) + hartree energy : 1.6681840243e+01 ( 4.17046e+00 /electron) + exc-corr energy : -4.0100831603e+00 ( -1.00252e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 9.8614765175e+00 ( 2.46537e+00 /electron) + V_local (planewave) : -4.2645329892e+01 ( -1.06613e+01 /electron) + V_nl (planewave) : 2.1018542134e-01 ( 5.25464e-02 /electron) + V_Coul (planewave) : 3.3363680486e+01 ( 8.34092e+00 /electron) + V_xc (planewave) : -5.1997641601e+00 ( -1.29994e+00 /electron) + Viral Coefficient : -1.4471695105e+00 + + orbital energy: + -2.5264288e-01 ( -6.875eV) + -3.5265246e-01 ( -9.596eV) + -5.0406233e-01 ( -13.716eV) + -1.0955181e+00 ( -29.811eV) + +== Center of Charge == + +spin up = ( 0.3337 -0.1357 -0.1342 ) +spin down = ( 0.3337 -0.1357 -0.1342 ) + total = ( 0.3337 -0.1357 -0.1342 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0649 -0.0820 -0.4407 ) au +|mu| = 0.4529 au ( 1.1511 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.416 6.000 -0.416 + 2 H -0.792 1.000 0.208 + 3 H -0.792 1.000 0.208 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -0.083 -2.968 -3.365 + 2 H 1.000 -0.973 1.287 -1.106 + 3 H 1.000 -0.969 1.282 -1.104 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.708e-01 + main loop : 9.289e+00 + epilogue : 1.045e-02 + total : 9.470e+00 + cputime/step: 2.894e-02 ( 321 evaluations, 74 linesearches) + + Time spent doing total step percent + total time 9.474797e+00 2.951650e-02 100.00% + total FFT time 4.701573e+00 1.464664e-02 49.62% + lagrange multipliers 6.452029e-03 2.009978e-05 0.07% + local potentials 4.972720e-04 1.549134e-06 0.01% + non-local potentials 2.758520e-01 8.593519e-04 2.91% + ffm_dgemm 4.302740e-02 1.340417e-04 0.45% + fmf_dgemm 8.837429e-02 2.753093e-04 0.93% + m_diagonalize 5.491270e-04 1.710676e-06 0.01% + mmm_multiply 5.458400e-05 1.700436e-07 0.00% + SCVtrans 2.298030e-04 7.158972e-07 0.00% + + >>> job completed at Wed Mar 22 13:17:55 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:17:55 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 40.000 fft = 80 x 80 x 80 ( 106048 waves 53024 per task) + wavefnc cutoff = 20.000 fft = 80 x 80 x 80 ( 37447 waves 18724 per task) + + Ewald parameters: + energy cutoff = 40.000 fft = 80 x 80 x 80 ( 106048 waves 53024 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:17:56 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.709552616063e+01 -9.067013e-04 1.096191e-05 + 20 -1.709727426392e+01 -1.254198e-05 1.221740e-07 + 30 -1.709728930760e+01 -1.755586e-07 2.870571e-09 + 40 -1.709728957060e+01 -2.322675e-09 1.887065e-11 + 50 -1.709728957412e+01 -8.859047e-10 2.923518e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:18:13 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -1.7097289574e+01 ( -5.69910e+00 /ion) + total orbital energy: -4.0997000514e+00 ( -1.02493e+00 /electron) + hartree energy : 1.7847982432e+01 ( 4.46200e+00 /electron) + exc-corr energy : -4.2204935359e+00 ( -1.05512e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2079267853e+01 ( 3.01982e+00 /electron) + V_local (planewave) : -4.5359049925e+01 ( -1.13398e+01 /electron) + V_nl (planewave) : -1.0416352451e+00 ( -2.60409e-01 /electron) + V_Coul (planewave) : 3.5695964864e+01 ( 8.92399e+00 /electron) + V_xc (planewave) : -5.4742475975e+00 ( -1.36856e+00 /electron) + Viral Coefficient : -1.3393997137e+00 + + orbital energy: + -2.6700325e-01 ( -7.266eV) + -3.3720556e-01 ( -9.176eV) + -5.0189188e-01 ( -13.657eV) + -9.4374933e-01 ( -25.681eV) + +== Center of Charge == + +spin up = ( 0.3298 -0.1310 -0.1068 ) +spin down = ( 0.3298 -0.1310 -0.1068 ) + total = ( 0.3298 -0.1310 -0.1068 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0958 -0.1200 -0.6599 ) au +|mu| = 0.6776 au ( 1.7221 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.631 6.000 -0.631 + 2 H -0.684 1.000 0.316 + 3 H -0.685 1.000 0.315 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -0.775 -2.618 -3.238 + 2 H 1.000 -0.768 0.898 -0.814 + 3 H 1.000 -0.766 0.895 -0.814 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.014e-01 + main loop : 1.748e+01 + epilogue : 3.418e-02 + total : 1.771e+01 + cputime/step: 1.142e-01 ( 153 evaluations, 43 linesearches) + + Time spent doing total step percent + total time 2.726710e+01 1.782163e-01 100.00% + total FFT time 1.385444e+01 9.055188e-02 50.81% + lagrange multipliers 1.421041e-02 9.287850e-05 0.05% + local potentials 2.017550e-03 1.318660e-05 0.01% + non-local potentials 6.631697e-01 4.334442e-03 2.43% + ffm_dgemm 1.226991e-01 8.019550e-04 0.45% + fmf_dgemm 2.455101e-01 1.604641e-03 0.90% + m_diagonalize 9.172850e-04 5.995327e-06 0.00% + mmm_multiply 9.698200e-05 6.338693e-07 0.00% + SCVtrans 3.681870e-04 2.406451e-06 0.00% + + >>> job completed at Wed Mar 22 13:18:13 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:18:13 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03217 + APC u: 2 0.01847 + APC u: 3 0.01917 + - self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:18:13 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.719850750633e+01 -7.489611e-05 1.916852e-06 + 20 -1.719866545101e+01 -1.621992e-06 1.219779e-08 + 30 -1.719867005773e+01 -6.392141e-08 5.380553e-10 + 40 -1.719867026700e+01 -2.809305e-09 2.902516e-11 + 50 -1.719867027685e+01 -8.940333e-10 2.138434e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:18:51 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032168321 0.018471985 0.019170642 + + APC Point Charges: + -0.742594436 0.372215878 0.370378558 + + + total energy : -1.7198670277e+01 ( -5.73289e+00 /ion) + total orbital energy: -4.1185950705e+00 ( -1.02965e+00 /electron) + hartree energy : 1.8012769231e+01 ( 4.50319e+00 /electron) + exc-corr energy : -4.2447746684e+00 ( -1.06119e+00 /electron) + APC energy : -9.9120556529e-03 ( -3.30402e-03 /ion) + ion-ion energy : 3.5966383352e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2411625114e+01 ( 3.10291e+00 /electron) + V_local (planewave) : -4.5793490062e+01 ( -1.14484e+01 /electron) + V_nl (planewave) : -1.2574896366e+00 ( -3.14372e-01 /electron) + V_Coul (planewave) : 3.6025538461e+01 ( 9.00638e+00 /electron) + V_xc (planewave) : -5.5047789472e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.5963465868e-02 ( -2.86545e-02 /ion) + Viral Coefficient : -1.3318336666e+00 + + orbital energy: + -2.7467713e-01 ( -7.474eV) + -3.4392777e-01 ( -9.359eV) + -5.0664594e-01 ( -13.787eV) + -9.3404670e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0913 ) +spin down = ( 0.3274 -0.1283 -0.0913 ) + total = ( 0.3274 -0.1283 -0.0913 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1153 -0.1410 -0.7838 ) au +|mu| = 0.8046 au ( 2.0451 Debye ) + + + Ion Forces (au): + 1 O ( 0.00014 -0.00159 0.00561 ) + 2 H ( -0.00082 -0.00158 -0.00230 ) + 3 H ( 0.00231 0.00170 -0.00152 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032168321 0.018471985 0.019170642 + + APC Point Charges: + -0.742594436 0.372215878 0.370378558 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.097 -2.076 -3.569 + 2 H 1.000 -0.718 0.776 -0.685 + 3 H 1.000 -0.718 0.778 -0.690 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 3.146e-01 + main loop : 3.791e+01 + epilogue : 9.140e-02 + total : 3.832e+01 + cputime/step: 2.399e-01 ( 158 evaluations, 46 linesearches) + + Time spent doing total step percent + total time 6.563998e+01 4.154429e-01 100.00% + total FFT time 3.258009e+01 2.062031e-01 49.63% + lagrange multipliers 3.072189e-02 1.944423e-04 0.05% + local potentials 2.950571e-01 1.867450e-03 0.45% + non-local potentials 1.418041e+00 8.974943e-03 2.16% + ffm_dgemm 2.993915e-01 1.894883e-03 0.46% + fmf_dgemm 6.095285e-01 3.857775e-03 0.93% + m_diagonalize 1.307605e-03 8.275981e-06 0.00% + mmm_multiply 1.494250e-04 9.457278e-07 0.00% + SCVtrans 5.338350e-04 3.378703e-06 0.00% + + >>> job completed at Wed Mar 22 13:18:51 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:18:51 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03222 + APC u: 2 0.01845 + APC u: 3 0.01924 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30503 -0.09919 0.06234 ) - atomic mass = 15.995 + 2 H ( 1.52203 0.69367 -0.97143 ) - atomic mass = 1.008 + 3 H ( -0.61843 -1.26564 -0.91994 ) - atomic mass = 1.008 + G.C. ( 0.40288 -0.22372 -0.60968 ) + C.O.M. ( 0.32146 -0.12010 -0.05049 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:18:52 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719868650088e+01 -1.191274e-07 1.696566e-09 + 20 -1.719868671143e+01 -2.961066e-09 1.371379e-10 + 30 -1.719868671344e+01 -8.149925e-10 3.387972e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:19:08 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032223202 0.018452127 0.019238906 + + APC Point Charges: + -0.742376012 0.372052606 0.370323406 + + + total energy : -1.7198686713e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1166502885e+00 ( -1.02916e+00 /electron) + hartree energy : 1.8007018470e+01 ( 4.50175e+00 /electron) + exc-corr energy : -4.2437902824e+00 ( -1.06095e+00 /electron) + APC energy : -9.9319531287e-03 ( -3.31065e-03 /ion) + ion-ion energy : 3.5890677515e+00 ( 1.19636e+00 /ion) + + kinetic (planewave) : 1.2407479136e+01 ( 3.10187e+00 /electron) + V_local (planewave) : -4.5778699818e+01 ( -1.14447e+01 /electron) + V_nl (planewave) : -1.2559710907e+00 ( -3.13993e-01 /electron) + V_Coul (planewave) : 3.6014036940e+01 ( 9.00351e+00 /electron) + V_xc (planewave) : -5.5034954556e+00 ( -1.37587e+00 /electron) + K.S. V_APC energy : -8.6141073670e-02 ( -2.87137e-02 /ion) + Viral Coefficient : -1.3317878067e+00 + + orbital energy: + -2.7460161e-01 ( -7.472eV) + -3.4383641e-01 ( -9.356eV) + -5.0628239e-01 ( -13.777eV) + -9.3360475e-01 ( -25.405eV) + +== Center of Charge == + +spin up = ( 0.3272 -0.1280 -0.0917 ) +spin down = ( 0.3272 -0.1280 -0.0917 ) + total = ( 0.3272 -0.1280 -0.0917 ) +ionic = ( 0.3417 -0.1459 -0.1897 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1158 -0.1433 -0.7837 ) au +|mu| = 0.8051 au ( 2.0461 Debye ) + + + Ion Forces (au): + 1 O ( 0.00121 -0.00087 0.00470 ) + 2 H ( -0.00200 -0.00237 -0.00137 ) + 3 H ( 0.00241 0.00177 -0.00154 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032223202 0.018452127 0.019238906 + + APC Point Charges: + -0.742376012 0.372052606 0.370323406 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.096 -2.076 -3.570 + 2 H 1.000 -0.717 0.776 -0.686 + 3 H 1.000 -0.719 0.780 -0.690 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.117e-01 + main loop : 1.658e+01 + epilogue : 9.209e-02 + total : 1.689e+01 + cputime/step: 2.403e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 8.255932e+01 1.196512e+00 100.00% + total FFT time 4.073910e+01 5.904218e-01 49.35% + lagrange multipliers 3.072189e-02 4.452448e-04 0.04% + local potentials 4.253197e-01 6.164053e-03 0.52% + non-local potentials 1.754934e+00 2.543383e-02 2.13% + ffm_dgemm 3.786676e-01 5.487937e-03 0.46% + fmf_dgemm 7.828753e-01 1.134602e-02 0.95% + m_diagonalize 1.522452e-03 2.206452e-05 0.00% + mmm_multiply 1.707430e-04 2.474536e-06 0.00% + SCVtrans 6.125190e-04 8.877087e-06 0.00% + + >>> job completed at Wed Mar 22 13:19:08 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:19:08 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03229 + APC u: 2 0.01844 + APC u: 3 0.01931 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30476 -0.09839 0.06200 ) - atomic mass = 15.995 + 2 H ( 1.52650 0.68976 -0.97599 ) - atomic mass = 1.008 + 3 H ( -0.62160 -1.26596 -0.91667 ) - atomic mass = 1.008 + G.C. ( 0.40322 -0.22486 -0.61022 ) + C.O.M. ( 0.32130 -0.11963 -0.05087 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:19:09 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719870171703e+01 -1.219497e-07 1.764004e-09 + 20 -1.719870193981e+01 -3.368982e-09 1.558810e-10 + 30 -1.719870194210e+01 -9.363497e-10 3.900300e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:19:25 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032291213 0.018438825 0.019314020 + + APC Point Charges: + -0.742099302 0.371855945 0.370243357 + + + total energy : -1.7198701942e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1147470461e+00 ( -1.02869e+00 /electron) + hartree energy : 1.8001173039e+01 ( 4.50029e+00 /electron) + exc-corr energy : -4.2427911326e+00 ( -1.06070e+00 /electron) + APC energy : -9.9558122358e-03 ( -3.31860e-03 /ion) + ion-ion energy : 3.5814159310e+00 ( 1.19381e+00 /ion) + + kinetic (planewave) : 1.2403251297e+01 ( 3.10081e+00 /electron) + V_local (planewave) : -4.5763742197e+01 ( -1.14409e+01 /electron) + V_nl (planewave) : -1.2544095856e+00 ( -3.13602e-01 /electron) + V_Coul (planewave) : 3.6002346078e+01 ( 9.00059e+00 /electron) + V_xc (planewave) : -5.5021926385e+00 ( -1.37555e+00 /electron) + K.S. V_APC energy : -8.6356518226e-02 ( -2.87855e-02 /ion) + Viral Coefficient : -1.3317474545e+00 + + orbital energy: + -2.7453321e-01 ( -7.470eV) + -3.4375720e-01 ( -9.354eV) + -5.0591516e-01 ( -13.767eV) + -9.3316795e-01 ( -25.393eV) + +== Center of Charge == + +spin up = ( 0.3271 -0.1276 -0.0921 ) +spin down = ( 0.3271 -0.1276 -0.0921 ) + total = ( 0.3271 -0.1276 -0.0921 ) +ionic = ( 0.3417 -0.1458 -0.1901 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1164 -0.1456 -0.7836 ) au +|mu| = 0.8054 au ( 2.0471 Debye ) + + + Ion Forces (au): + 1 O ( 0.00229 -0.00020 0.00378 ) + 2 H ( -0.00318 -0.00315 -0.00044 ) + 3 H ( 0.00250 0.00183 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032291213 0.018438825 0.019314020 + + APC Point Charges: + -0.742099302 0.371855945 0.370243357 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.095 -2.076 -3.571 + 2 H 1.000 -0.716 0.776 -0.687 + 3 H 1.000 -0.720 0.781 -0.691 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.148e-01 + main loop : 1.690e+01 + epilogue : 9.273e-02 + total : 1.721e+01 + cputime/step: 2.414e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 9.979319e+01 1.425617e+00 100.00% + total FFT time 4.905785e+01 7.008264e-01 49.16% + lagrange multipliers 3.072189e-02 4.388842e-04 0.03% + local potentials 5.595579e-01 7.993685e-03 0.56% + non-local potentials 2.095285e+00 2.993264e-02 2.10% + ffm_dgemm 4.583615e-01 6.548022e-03 0.46% + fmf_dgemm 9.560158e-01 1.365737e-02 0.96% + m_diagonalize 1.729009e-03 2.470013e-05 0.00% + mmm_multiply 1.919260e-04 2.741800e-06 0.00% + SCVtrans 7.101920e-04 1.014560e-05 0.00% + + >>> job completed at Wed Mar 22 13:19:26 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:19:26 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03237 + APC u: 2 0.01843 + APC u: 3 0.01940 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30449 -0.09760 0.06166 ) - atomic mass = 15.995 + 2 H ( 1.53096 0.68583 -0.98057 ) - atomic mass = 1.008 + 3 H ( -0.62475 -1.26628 -0.91343 ) - atomic mass = 1.008 + G.C. ( 0.40357 -0.22602 -0.61078 ) + C.O.M. ( 0.32113 -0.11916 -0.05124 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:19:26 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719871563015e+01 -1.218310e-07 1.769858e-09 + 20 -1.719871585343e+01 -3.402761e-09 1.567384e-10 + 30 -1.719871585576e+01 -9.502941e-10 3.917663e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:19:43 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032372199 0.018432048 0.019395932 + + APC Point Charges: + -0.741841140 0.371670396 0.370170744 + + + total energy : -1.7198715856e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1128639060e+00 ( -1.02822e+00 /electron) + hartree energy : 1.7995291172e+01 ( 4.49882e+00 /electron) + exc-corr energy : -4.2417862685e+00 ( -1.06045e+00 /electron) + APC energy : -9.9845760943e-03 ( -3.32819e-03 /ion) + ion-ion energy : 3.5737175467e+00 ( 1.19124e+00 /ion) + + kinetic (planewave) : 1.2399002379e+01 ( 3.09975e+00 /electron) + V_local (planewave) : -4.5748727380e+01 ( -1.14372e+01 /electron) + V_nl (planewave) : -1.2528389227e+00 ( -3.13210e-01 /electron) + V_Coul (planewave) : 3.5990582344e+01 ( 8.99765e+00 /electron) + V_xc (planewave) : -5.5008823261e+00 ( -1.37522e+00 /electron) + K.S. V_APC energy : -8.6610194056e-02 ( -2.88701e-02 /ion) + Viral Coefficient : -1.3317092602e+00 + + orbital energy: + -2.7446845e-01 ( -7.469eV) + -3.4368652e-01 ( -9.352eV) + -5.0554322e-01 ( -13.757eV) + -9.3273377e-01 ( -25.381eV) + +== Center of Charge == + +spin up = ( 0.3270 -0.1273 -0.0926 ) +spin down = ( 0.3270 -0.1273 -0.0926 ) + total = ( 0.3270 -0.1273 -0.0926 ) +ionic = ( 0.3416 -0.1458 -0.1905 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1169 -0.1479 -0.7835 ) au +|mu| = 0.8059 au ( 2.0482 Debye ) + + + Ion Forces (au): + 1 O ( 0.00335 0.00044 0.00285 ) + 2 H ( -0.00435 -0.00391 0.00049 ) + 3 H ( 0.00260 0.00191 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032372199 0.018432048 0.019395932 + + APC Point Charges: + -0.741841140 0.371670396 0.370170744 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.094 -2.077 -3.571 + 2 H 1.000 -0.716 0.776 -0.688 + 3 H 1.000 -0.720 0.783 -0.692 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.127e-01 + main loop : 1.716e+01 + epilogue : 1.025e-01 + total : 1.748e+01 + cputime/step: 2.488e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.173010e+02 1.700014e+00 100.00% + total FFT time 5.755049e+01 8.340650e-01 49.06% + lagrange multipliers 3.072189e-02 4.452448e-04 0.03% + local potentials 6.984826e-01 1.012294e-02 0.60% + non-local potentials 2.440140e+00 3.536435e-02 2.08% + ffm_dgemm 5.394126e-01 7.817575e-03 0.46% + fmf_dgemm 1.136790e+00 1.647522e-02 0.97% + m_diagonalize 1.997850e-03 2.895435e-05 0.00% + mmm_multiply 2.168020e-04 3.142058e-06 0.00% + SCVtrans 8.028170e-04 1.163503e-05 0.00% + + >>> job completed at Wed Mar 22 13:19:43 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:19:43 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03247 + APC u: 2 0.01843 + APC u: 3 0.01948 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30423 -0.09680 0.06133 ) - atomic mass = 15.995 + 2 H ( 1.53539 0.68185 -0.98518 ) - atomic mass = 1.008 + 3 H ( -0.62787 -1.26659 -0.91023 ) - atomic mass = 1.008 + G.C. ( 0.40391 -0.22718 -0.61136 ) + C.O.M. ( 0.32096 -0.11869 -0.05162 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:19:43 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719872820987e+01 -1.215314e-07 1.769459e-09 + 20 -1.719872843272e+01 -3.399670e-09 1.562326e-10 + 30 -1.719872843505e+01 -9.484324e-10 3.915468e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:20:01 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032465951 0.018431736 0.019484558 + + APC Point Charges: + -0.741609837 0.371499653 0.370110183 + + + total energy : -1.7198728435e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1110073728e+00 ( -1.02775e+00 /electron) + hartree energy : 1.7989401156e+01 ( 4.49735e+00 /electron) + exc-corr energy : -4.2407804478e+00 ( -1.06020e+00 /electron) + APC energy : -1.0018252085e-02 ( -3.33942e-03 /ion) + ion-ion energy : 3.5660066499e+00 ( 1.18867e+00 /ion) + + kinetic (planewave) : 1.2394754030e+01 ( 3.09869e+00 /electron) + V_local (planewave) : -4.5733724837e+01 ( -1.14334e+01 /electron) + V_nl (planewave) : -1.2512681425e+00 ( -3.12817e-01 /electron) + V_Coul (planewave) : 3.5978802311e+01 ( 8.99470e+00 /electron) + V_xc (planewave) : -5.4995707345e+00 ( -1.37489e+00 /electron) + K.S. V_APC energy : -8.6901408886e-02 ( -2.89671e-02 /ion) + Viral Coefficient : -1.3316731710e+00 + + orbital energy: + -2.7440738e-01 ( -7.467eV) + -3.4362437e-01 ( -9.351eV) + -5.0516815e-01 ( -13.746eV) + -9.3230378e-01 ( -25.369eV) + +== Center of Charge == + +spin up = ( 0.3269 -0.1269 -0.0930 ) +spin down = ( 0.3269 -0.1269 -0.0930 ) + total = ( 0.3269 -0.1269 -0.0930 ) +ionic = ( 0.3416 -0.1457 -0.1909 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1175 -0.1502 -0.7835 ) au +|mu| = 0.8064 au ( 2.0494 Debye ) + + + Ion Forces (au): + 1 O ( 0.00441 0.00105 0.00191 ) + 2 H ( -0.00551 -0.00464 0.00141 ) + 3 H ( 0.00270 0.00198 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032465951 0.018431736 0.019484558 + + APC Point Charges: + -0.741609837 0.371499653 0.370110183 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.092 -2.077 -3.572 + 2 H 1.000 -0.715 0.775 -0.689 + 3 H 1.000 -0.721 0.784 -0.693 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.413e-01 + main loop : 1.800e+01 + epilogue : 9.837e-02 + total : 1.834e+01 + cputime/step: 2.571e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.356781e+02 1.938258e+00 100.00% + total FFT time 6.649787e+01 9.499695e-01 49.01% + lagrange multipliers 3.072189e-02 4.388842e-04 0.02% + local potentials 8.408613e-01 1.201230e-02 0.62% + non-local potentials 2.797033e+00 3.995762e-02 2.06% + ffm_dgemm 6.265406e-01 8.950581e-03 0.46% + fmf_dgemm 1.324485e+00 1.892121e-02 0.98% + m_diagonalize 2.255655e-03 3.222364e-05 0.00% + mmm_multiply 2.451390e-04 3.501986e-06 0.00% + SCVtrans 8.983880e-04 1.283411e-05 0.00% + + >>> job completed at Wed Mar 22 13:20:01 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:20:01 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03257 + APC u: 2 0.01844 + APC u: 3 0.01958 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30396 -0.09600 0.06100 ) - atomic mass = 15.995 + 2 H ( 1.53978 0.67784 -0.98978 ) - atomic mass = 1.008 + 3 H ( -0.63097 -1.26689 -0.90706 ) - atomic mass = 1.008 + G.C. ( 0.40425 -0.22835 -0.61195 ) + C.O.M. ( 0.32080 -0.11822 -0.05199 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:20:02 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719873952441e+01 -1.209993e-07 1.761267e-09 + 20 -1.719873974629e+01 -3.384447e-09 1.553970e-10 + 30 -1.719873974860e+01 -9.436718e-10 3.898850e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:20:20 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032572202 0.018437800 0.019579779 + + APC Point Charges: + -0.741407334 0.371345217 0.370062118 + + + total energy : -1.7198739749e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1091860492e+00 ( -1.02730e+00 /electron) + hartree energy : 1.7983528229e+01 ( 4.49588e+00 /electron) + exc-corr energy : -4.2397779517e+00 ( -1.05994e+00 /electron) + APC energy : -1.0056746161e-02 ( -3.35225e-03 /ion) + ion-ion energy : 3.5583165560e+00 ( 1.18611e+00 /ion) + + kinetic (planewave) : 1.2390524480e+01 ( 3.09763e+00 /electron) + V_local (planewave) : -4.5718799386e+01 ( -1.14297e+01 /electron) + V_nl (planewave) : -1.2497041476e+00 ( -3.12426e-01 /electron) + V_Coul (planewave) : 3.5967056459e+01 ( 8.99176e+00 /electron) + V_xc (planewave) : -5.4982634541e+00 ( -1.37457e+00 /electron) + K.S. V_APC energy : -8.7229217678e-02 ( -2.90764e-02 /ion) + Viral Coefficient : -1.3316393956e+00 + + orbital energy: + -2.7435034e-01 ( -7.466eV) + -3.4357105e-01 ( -9.349eV) + -5.0479174e-01 ( -13.736eV) + -9.3187989e-01 ( -25.358eV) + +== Center of Charge == + +spin up = ( 0.3268 -0.1266 -0.0934 ) +spin down = ( 0.3268 -0.1266 -0.0934 ) + total = ( 0.3268 -0.1266 -0.0934 ) +ionic = ( 0.3416 -0.1456 -0.1914 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1180 -0.1526 -0.7835 ) au +|mu| = 0.8069 au ( 2.0509 Debye ) + + + Ion Forces (au): + 1 O ( 0.00544 0.00164 0.00098 ) + 2 H ( -0.00665 -0.00535 0.00233 ) + 3 H ( 0.00280 0.00206 -0.00154 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032572202 0.018437800 0.019579779 + + APC Point Charges: + -0.741407334 0.371345217 0.370062118 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.091 -2.077 -3.573 + 2 H 1.000 -0.714 0.775 -0.690 + 3 H 1.000 -0.722 0.785 -0.694 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.175e-01 + main loop : 1.829e+01 + epilogue : 9.952e-02 + total : 1.861e+01 + cputime/step: 2.651e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.543836e+02 2.237444e+00 100.00% + total FFT time 7.561437e+01 1.095860e+00 48.98% + lagrange multipliers 3.072189e-02 4.452448e-04 0.02% + local potentials 9.836006e-01 1.425508e-02 0.64% + non-local potentials 3.155264e+00 4.572846e-02 2.04% + ffm_dgemm 7.164388e-01 1.038317e-02 0.46% + fmf_dgemm 1.515947e+00 2.197024e-02 0.98% + m_diagonalize 2.581842e-03 3.741800e-05 0.00% + mmm_multiply 2.754650e-04 3.992246e-06 0.00% + SCVtrans 9.959470e-04 1.443401e-05 0.00% + + >>> job completed at Wed Mar 22 13:20:20 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:20:20 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03269 + APC u: 2 0.01845 + APC u: 3 0.01968 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30370 -0.09520 0.06067 ) - atomic mass = 15.995 + 2 H ( 1.54412 0.67378 -0.99439 ) - atomic mass = 1.008 + 3 H ( -0.63405 -1.26719 -0.90393 ) - atomic mass = 1.008 + G.C. ( 0.40459 -0.22954 -0.61255 ) + C.O.M. ( 0.32064 -0.11775 -0.05236 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:20:20 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719874972509e+01 -1.202287e-07 1.744875e-09 + 20 -1.719874994548e+01 -3.358913e-09 1.537448e-10 + 30 -1.719874994777e+01 -9.346657e-10 3.862702e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:20:38 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032690629 0.018450122 0.019681445 + + APC Point Charges: + -0.741234582 0.371207932 0.370026650 + + + total energy : -1.7198749948e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1074074957e+00 ( -1.02685e+00 /electron) + hartree energy : 1.7977697756e+01 ( 4.49442e+00 /electron) + exc-corr energy : -4.2387830902e+00 ( -1.05970e+00 /electron) + APC energy : -1.0099933573e-02 ( -3.36664e-03 /ion) + ion-ion energy : 3.5506797216e+00 ( 1.18356e+00 /ion) + + kinetic (planewave) : 1.2386331596e+01 ( 3.09658e+00 /electron) + V_local (planewave) : -4.5704015104e+01 ( -1.14260e+01 /electron) + V_nl (planewave) : -1.2481533873e+00 ( -3.12038e-01 /electron) + V_Coul (planewave) : 3.5955395512e+01 ( 8.98885e+00 /electron) + V_xc (planewave) : -5.4969661130e+00 ( -1.37424e+00 /electron) + K.S. V_APC energy : -8.7592493252e-02 ( -2.91975e-02 /ion) + Viral Coefficient : -1.3316080684e+00 + + orbital energy: + -2.7429757e-01 ( -7.464eV) + -3.4352675e-01 ( -9.348eV) + -5.0441561e-01 ( -13.726eV) + -9.3146382e-01 ( -25.347eV) + +== Center of Charge == + +spin up = ( 0.3267 -0.1262 -0.0938 ) +spin down = ( 0.3267 -0.1262 -0.0938 ) + total = ( 0.3267 -0.1262 -0.0938 ) +ionic = ( 0.3415 -0.1456 -0.1918 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1186 -0.1549 -0.7836 ) au +|mu| = 0.8075 au ( 2.0524 Debye ) + + + Ion Forces (au): + 1 O ( 0.00646 0.00219 0.00005 ) + 2 H ( -0.00778 -0.00604 0.00324 ) + 3 H ( 0.00291 0.00215 -0.00153 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032690629 0.018450122 0.019681445 + + APC Point Charges: + -0.741234582 0.371207932 0.370026650 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.090 -2.077 -3.574 + 2 H 1.000 -0.713 0.775 -0.691 + 3 H 1.000 -0.722 0.786 -0.694 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.109e-01 + main loop : 1.756e+01 + epilogue : 1.006e-01 + total : 1.787e+01 + cputime/step: 2.508e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.723082e+02 2.461546e+00 100.00% + total FFT time 8.432872e+01 1.204696e+00 48.94% + lagrange multipliers 3.072189e-02 4.388842e-04 0.02% + local potentials 1.120448e+00 1.600640e-02 0.65% + non-local potentials 3.506749e+00 5.009641e-02 2.04% + ffm_dgemm 8.015564e-01 1.145081e-02 0.47% + fmf_dgemm 1.696728e+00 2.423897e-02 0.98% + m_diagonalize 2.830670e-03 4.043814e-05 0.00% + mmm_multiply 3.002290e-04 4.288986e-06 0.00% + SCVtrans 1.083137e-03 1.547339e-05 0.00% + + >>> job completed at Wed Mar 22 13:20:38 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:20:38 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03282 + APC u: 2 0.01847 + APC u: 3 0.01979 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30343 -0.09439 0.06035 ) - atomic mass = 15.995 + 2 H ( 1.54840 0.66966 -0.99899 ) - atomic mass = 1.008 + 3 H ( -0.63710 -1.26748 -0.90083 ) - atomic mass = 1.008 + G.C. ( 0.40491 -0.23074 -0.61316 ) + C.O.M. ( 0.32047 -0.11729 -0.05273 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:20:38 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719875903611e+01 -1.191965e-07 1.720239e-09 + 20 -1.719875925446e+01 -3.321944e-09 1.519031e-10 + 30 -1.719875925672e+01 -9.223200e-10 3.814911e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:20:56 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032820855 0.018468557 0.019789376 + + APC Point Charges: + -0.741092724 0.371089271 0.370003454 + + + total energy : -1.7198759257e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1056786450e+00 ( -1.02642e+00 /electron) + hartree energy : 1.7971934649e+01 ( 4.49298e+00 /electron) + exc-corr energy : -4.2378000541e+00 ( -1.05945e+00 /electron) + APC energy : -1.0147675671e-02 ( -3.38256e-03 /ion) + ion-ion energy : 3.5431276392e+00 ( 1.18104e+00 /ion) + + kinetic (planewave) : 1.2382192937e+01 ( 3.09555e+00 /electron) + V_local (planewave) : -4.5689434243e+01 ( -1.14224e+01 /electron) + V_nl (planewave) : -1.2466224529e+00 ( -3.11656e-01 /electron) + V_Coul (planewave) : 3.5943869299e+01 ( 8.98597e+00 /electron) + V_xc (planewave) : -5.4956841849e+00 ( -1.37392e+00 /electron) + K.S. V_APC energy : -8.7989943255e-02 ( -2.93300e-02 /ion) + Viral Coefficient : -1.3315792821e+00 + + orbital energy: + -2.7424923e-01 ( -7.463eV) + -3.4349159e-01 ( -9.347eV) + -5.0404133e-01 ( -13.716eV) + -9.3105717e-01 ( -25.336eV) + +== Center of Charge == + +spin up = ( 0.3266 -0.1259 -0.0942 ) +spin down = ( 0.3266 -0.1259 -0.0942 ) + total = ( 0.3266 -0.1259 -0.0942 ) +ionic = ( 0.3415 -0.1455 -0.1922 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1192 -0.1573 -0.7837 ) au +|mu| = 0.8082 au ( 2.0541 Debye ) + + + Ion Forces (au): + 1 O ( 0.00745 0.00272 -0.00088 ) + 2 H ( -0.00888 -0.00669 0.00413 ) + 3 H ( 0.00301 0.00223 -0.00150 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032820855 0.018468557 0.019789376 + + APC Point Charges: + -0.741092724 0.371089271 0.370003454 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.090 -2.076 -3.575 + 2 H 1.000 -0.712 0.775 -0.692 + 3 H 1.000 -0.723 0.788 -0.695 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.145e-01 + main loop : 1.731e+01 + epilogue : 1.022e-01 + total : 1.762e+01 + cputime/step: 2.508e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.900368e+02 2.754156e+00 100.00% + total FFT time 9.297830e+01 1.347512e+00 48.93% + lagrange multipliers 3.072189e-02 4.452448e-04 0.02% + local potentials 1.254231e+00 1.817726e-02 0.66% + non-local potentials 3.857176e+00 5.590110e-02 2.03% + ffm_dgemm 8.862682e-01 1.284447e-02 0.47% + fmf_dgemm 1.877948e+00 2.721663e-02 0.99% + m_diagonalize 3.070397e-03 4.449851e-05 0.00% + mmm_multiply 3.251820e-04 4.712783e-06 0.00% + SCVtrans 1.162460e-03 1.684725e-05 0.00% + + >>> job completed at Wed Mar 22 13:20:56 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:20:56 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03296 + APC u: 2 0.01849 + APC u: 3 0.01990 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30318 -0.09359 0.06003 ) - atomic mass = 15.995 + 2 H ( 1.55261 0.66549 -1.00356 ) - atomic mass = 1.008 + 3 H ( -0.64013 -1.26776 -0.89777 ) - atomic mass = 1.008 + G.C. ( 0.40522 -0.23195 -0.61377 ) + C.O.M. ( 0.32031 -0.11682 -0.05310 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:20:56 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719876774792e+01 -1.179609e-07 1.688321e-09 + 20 -1.719876796378e+01 -3.274007e-09 1.497515e-10 + 30 -1.719876796600e+01 -9.055405e-10 3.769551e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:21:14 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032962447 0.018492933 0.019903356 + + APC Point Charges: + -0.740982365 0.370989910 0.369992456 + + + total energy : -1.7198767966e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1040065377e+00 ( -1.02600e+00 /electron) + hartree energy : 1.7966262512e+01 ( 4.49157e+00 /electron) + exc-corr energy : -4.2368328182e+00 ( -1.05921e+00 /electron) + APC energy : -1.0199808630e-02 ( -3.39994e-03 /ion) + ion-ion energy : 3.5356907458e+00 ( 1.17856e+00 /ion) + + kinetic (planewave) : 1.2378124744e+01 ( 3.09453e+00 /electron) + V_local (planewave) : -4.5675116221e+01 ( -1.14188e+01 /electron) + V_nl (planewave) : -1.2451172190e+00 ( -3.11279e-01 /electron) + V_Coul (planewave) : 3.5932525024e+01 ( 8.98313e+00 /electron) + V_xc (planewave) : -5.4944228654e+00 ( -1.37361e+00 /electron) + K.S. V_APC energy : -8.8420099391e-02 ( -2.94734e-02 /ion) + Viral Coefficient : -1.3315531733e+00 + + orbital energy: + -2.7420556e-01 ( -7.462eV) + -3.4346574e-01 ( -9.346eV) + -5.0367045e-01 ( -13.706eV) + -9.3066152e-01 ( -25.325eV) + +== Center of Charge == + +spin up = ( 0.3265 -0.1255 -0.0947 ) +spin down = ( 0.3265 -0.1255 -0.0947 ) + total = ( 0.3265 -0.1255 -0.0947 ) +ionic = ( 0.3414 -0.1455 -0.1926 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1197 -0.1597 -0.7839 ) au +|mu| = 0.8089 au ( 2.0560 Debye ) + + + Ion Forces (au): + 1 O ( 0.00841 0.00321 -0.00180 ) + 2 H ( -0.00995 -0.00731 0.00501 ) + 3 H ( 0.00312 0.00233 -0.00147 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032962447 0.018492933 0.019903356 + + APC Point Charges: + -0.740982365 0.370989910 0.369992456 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.089 -2.075 -3.577 + 2 H 1.000 -0.711 0.774 -0.693 + 3 H 1.000 -0.723 0.789 -0.696 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.138e-01 + main loop : 1.766e+01 + epilogue : 9.482e-02 + total : 1.797e+01 + cputime/step: 2.522e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 2.080297e+02 2.971853e+00 100.00% + total FFT time 1.017706e+02 1.453866e+00 48.92% + lagrange multipliers 3.072189e-02 4.388842e-04 0.01% + local potentials 1.391259e+00 1.987513e-02 0.67% + non-local potentials 4.210847e+00 6.015496e-02 2.02% + ffm_dgemm 9.711644e-01 1.387378e-02 0.47% + fmf_dgemm 2.061014e+00 2.944306e-02 0.99% + m_diagonalize 3.346006e-03 4.780009e-05 0.00% + mmm_multiply 3.477460e-04 4.967800e-06 0.00% + SCVtrans 1.250645e-03 1.786636e-05 0.00% + + >>> job completed at Wed Mar 22 13:21:14 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:21:14 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03311 + APC u: 2 0.01852 + APC u: 3 0.02002 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30292 -0.09278 0.05972 ) - atomic mass = 15.995 + 2 H ( 1.55675 0.66124 -1.00811 ) - atomic mass = 1.008 + 3 H ( -0.64312 -1.26803 -0.89474 ) - atomic mass = 1.008 + G.C. ( 0.40552 -0.23319 -0.61438 ) + C.O.M. ( 0.32015 -0.11636 -0.05346 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:21:14 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719877621179e+01 -1.165157e-07 1.648981e-09 + 20 -1.719877642471e+01 -3.218958e-09 1.465438e-10 + 30 -1.719877642689e+01 -8.878089e-10 3.673901e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:21:31 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.033114919 0.018523052 0.020023140 + + APC Point Charges: + -0.740903142 0.370909892 0.369993250 + + + total energy : -1.7198776427e+01 ( -5.73293e+00 /ion) + total orbital energy: -4.1023989735e+00 ( -1.02560e+00 /electron) + hartree energy : 1.7960702853e+01 ( 4.49018e+00 /electron) + exc-corr energy : -4.2358849974e+00 ( -1.05897e+00 /electron) + APC energy : -1.0256137654e-02 ( -3.41871e-03 /ion) + ion-ion energy : 3.5283983492e+00 ( 1.17613e+00 /ion) + + kinetic (planewave) : 1.2374141517e+01 ( 3.09354e+00 /electron) + V_local (planewave) : -4.5661116425e+01 ( -1.14153e+01 /electron) + V_nl (planewave) : -1.2436428987e+00 ( -3.10911e-01 /electron) + V_Coul (planewave) : 3.5921405705e+01 ( 8.98035e+00 /electron) + V_xc (planewave) : -5.4931868725e+00 ( -1.37330e+00 /electron) + K.S. V_APC energy : -8.8881312498e-02 ( -2.96271e-02 /ion) + Viral Coefficient : -1.3315299868e+00 + + orbital energy: + -2.7416691e-01 ( -7.461eV) + -3.4344946e-01 ( -9.346eV) + -5.0330458e-01 ( -13.696eV) + -9.3027854e-01 ( -25.314eV) + +== Center of Charge == + +spin up = ( 0.3264 -0.1252 -0.0951 ) +spin down = ( 0.3264 -0.1252 -0.0951 ) + total = ( 0.3264 -0.1252 -0.0951 ) +ionic = ( 0.3414 -0.1454 -0.1931 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1203 -0.1621 -0.7842 ) au +|mu| = 0.8097 au ( 2.0580 Debye ) + + + Ion Forces (au): + 1 O ( 0.00933 0.00367 -0.00270 ) + 2 H ( -0.01100 -0.00790 0.00586 ) + 3 H ( 0.00323 0.00242 -0.00144 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.033114919 0.018523052 0.020023140 + + APC Point Charges: + -0.740903142 0.370909892 0.369993250 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.089 -2.074 -3.578 + 2 H 1.000 -0.710 0.774 -0.693 + 3 H 1.000 -0.724 0.790 -0.696 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.196e-01 + main loop : 1.705e+01 + epilogue : 1.030e-01 + total : 1.738e+01 + cputime/step: 2.471e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 2.254378e+02 3.267215e+00 100.00% + total FFT time 1.102113e+02 1.597265e+00 48.89% + lagrange multipliers 3.072189e-02 4.452448e-04 0.01% + local potentials 1.524606e+00 2.209574e-02 0.68% + non-local potentials 4.550725e+00 6.595254e-02 2.02% + ffm_dgemm 1.053098e+00 1.526229e-02 0.47% + fmf_dgemm 2.237115e+00 3.242196e-02 0.99% + m_diagonalize 3.606789e-03 5.227230e-05 0.00% + mmm_multiply 3.704170e-04 5.368362e-06 0.00% + SCVtrans 1.331040e-03 1.929043e-05 0.00% + + >>> job completed at Wed Mar 22 13:21:31 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:21:31 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03328 + APC u: 2 0.01856 + APC u: 3 0.02015 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30267 -0.09197 0.05940 ) - atomic mass = 15.995 + 2 H ( 1.56079 0.65693 -1.01263 ) - atomic mass = 1.008 + 3 H ( -0.64609 -1.26829 -0.89174 ) - atomic mass = 1.008 + G.C. ( 0.40579 -0.23444 -0.61499 ) + C.O.M. ( 0.31999 -0.11589 -0.05383 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:21:31 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719878482168e+01 -1.148433e-07 1.602192e-09 + 20 -1.719878503116e+01 -3.152156e-09 1.428693e-10 + 30 -1.719878503329e+01 -8.665708e-10 3.580971e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:21:49 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.033277730 0.018558691 0.020148449 + + APC Point Charges: + -0.740855675 0.370850186 0.370005489 + + + total energy : -1.7198785033e+01 ( -5.73293e+00 /ion) + total orbital energy: -4.1008620171e+00 ( -1.02522e+00 /electron) + hartree energy : 1.7955277635e+01 ( 4.48882e+00 /electron) + exc-corr energy : -4.2349602576e+00 ( -1.05874e+00 /electron) + APC energy : -1.0316464614e-02 ( -3.43882e-03 /ion) + ion-ion energy : 3.5212785627e+00 ( 1.17376e+00 /ion) + + kinetic (planewave) : 1.2370258043e+01 ( 3.09256e+00 /electron) + V_local (planewave) : -4.5647489400e+01 ( -1.14119e+01 /electron) + V_nl (planewave) : -1.2422049330e+00 ( -3.10551e-01 /electron) + V_Coul (planewave) : 3.5910555270e+01 ( 8.97764e+00 /electron) + V_xc (planewave) : -5.4919809967e+00 ( -1.37300e+00 /electron) + K.S. V_APC energy : -8.9371781545e-02 ( -2.97906e-02 /ion) + Viral Coefficient : -1.3315098200e+00 + + orbital energy: + -2.7413340e-01 ( -7.460eV) + -3.4344283e-01 ( -9.346eV) + -5.0294515e-01 ( -13.686eV) + -9.2990962e-01 ( -25.304eV) + +== Center of Charge == + +spin up = ( 0.3262 -0.1248 -0.0954 ) +spin down = ( 0.3262 -0.1248 -0.0954 ) + total = ( 0.3262 -0.1248 -0.0954 ) +ionic = ( 0.3413 -0.1454 -0.1935 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1208 -0.1646 -0.7844 ) au +|mu| = 0.8105 au ( 2.0601 Debye ) + + + Ion Forces (au): + 1 O ( 0.01022 0.00409 -0.00359 ) + 2 H ( -0.01200 -0.00845 0.00669 ) + 3 H ( 0.00333 0.00251 -0.00139 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.033277730 0.018558691 0.020148449 + + APC Point Charges: + -0.740855675 0.370850186 0.370005489 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.088 -2.073 -3.580 + 2 H 1.000 -0.709 0.774 -0.694 + 3 H 1.000 -0.724 0.791 -0.697 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.161e-01 + main loop : 1.720e+01 + epilogue : 9.528e-02 + total : 1.751e+01 + cputime/step: 2.457e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 2.429791e+02 3.471131e+00 100.00% + total FFT time 1.187376e+02 1.696252e+00 48.87% + lagrange multipliers 3.072189e-02 4.388842e-04 0.01% + local potentials 1.660312e+00 2.371874e-02 0.68% + non-local potentials 4.895816e+00 6.994022e-02 2.01% + ffm_dgemm 1.133056e+00 1.618651e-02 0.47% + fmf_dgemm 2.412774e+00 3.446820e-02 0.99% + m_diagonalize 3.820225e-03 5.457464e-05 0.00% + mmm_multiply 3.937100e-04 5.624429e-06 0.00% + SCVtrans 1.414712e-03 2.021017e-05 0.00% + + >>> job completed at Wed Mar 22 13:21:49 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.plugin.2 b/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.plugin.2 new file mode 100644 index 0000000000..fdf8ccf8ce --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.water.pwdft.qmmm.plugin.2 @@ -0,0 +1,3150 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:23:51 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 8.00000 norm=8.87321 corrected norm=8.00000 (error=0.87321) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 54 x 54 x 54 ( 37447 waves 18724 per task) + wavefnc cutoff = 10.000 fft = 54 x 54 x 54 ( 13373 waves 6687 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 54 x 54 x 54 ( 37447 waves 18724 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:23:51 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 7.089050560355e+00 -3.582537e+00 6.691960e-04 + 20 -1.361280767460e+01 -6.011694e-01 7.883683e-03 + 30 -1.520563524147e+01 -6.939811e-02 8.410800e-04 + 40 -1.621678465147e+01 -2.325456e-02 3.928303e-04 + 50 -1.630501568133e+01 -6.649672e-04 3.407175e-05 + 60 -1.630527117024e+01 -6.605818e-07 7.042042e-09 + 70 -1.630527201766e+01 -3.772506e-09 2.820925e-11 + 80 -1.630527202296e+01 -9.484040e-10 1.063105e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:24:01 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -1.6305272023e+01 ( -5.43509e+00 /ion) + total orbital energy: -4.4097516270e+00 ( -1.10244e+00 /electron) + hartree energy : 1.6681840243e+01 ( 4.17046e+00 /electron) + exc-corr energy : -4.0100831603e+00 ( -1.00252e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 9.8614765175e+00 ( 2.46537e+00 /electron) + V_local (planewave) : -4.2645329892e+01 ( -1.06613e+01 /electron) + V_nl (planewave) : 2.1018542134e-01 ( 5.25464e-02 /electron) + V_Coul (planewave) : 3.3363680486e+01 ( 8.34092e+00 /electron) + V_xc (planewave) : -5.1997641601e+00 ( -1.29994e+00 /electron) + Viral Coefficient : -1.4471695105e+00 + + orbital energy: + -2.5264288e-01 ( -6.875eV) + -3.5265246e-01 ( -9.596eV) + -5.0406233e-01 ( -13.716eV) + -1.0955181e+00 ( -29.811eV) + +== Center of Charge == + +spin up = ( 0.3337 -0.1357 -0.1342 ) +spin down = ( 0.3337 -0.1357 -0.1342 ) + total = ( 0.3337 -0.1357 -0.1342 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0649 -0.0820 -0.4407 ) au +|mu| = 0.4529 au ( 1.1511 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.416 6.000 -0.416 + 2 H -0.792 1.000 0.208 + 3 H -0.792 1.000 0.208 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -0.083 -2.968 -3.365 + 2 H 1.000 -0.973 1.287 -1.106 + 3 H 1.000 -0.969 1.282 -1.104 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.106e-01 + main loop : 9.217e+00 + epilogue : 8.271e-03 + total : 9.336e+00 + cputime/step: 2.871e-02 ( 321 evaluations, 74 linesearches) + + Time spent doing total step percent + total time 9.306616e+00 2.899257e-02 100.00% + total FFT time 4.679345e+00 1.457740e-02 50.28% + lagrange multipliers 8.330698e-03 2.595233e-05 0.09% + local potentials 4.681520e-04 1.458417e-06 0.01% + non-local potentials 2.656175e-01 8.274687e-04 2.85% + ffm_dgemm 4.394902e-02 1.369129e-04 0.47% + fmf_dgemm 8.611803e-02 2.682805e-04 0.93% + m_diagonalize 6.304950e-04 1.964159e-06 0.01% + mmm_multiply 5.209700e-05 1.622960e-07 0.00% + SCVtrans 2.574300e-04 8.019626e-07 0.00% + + >>> job completed at Wed Mar 22 13:24:01 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:24:01 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 40.000 fft = 80 x 80 x 80 ( 106048 waves 53024 per task) + wavefnc cutoff = 20.000 fft = 80 x 80 x 80 ( 37447 waves 18724 per task) + + Ewald parameters: + energy cutoff = 40.000 fft = 80 x 80 x 80 ( 106048 waves 53024 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:24:01 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.709552616063e+01 -9.067013e-04 1.096191e-05 + 20 -1.709727426392e+01 -1.254198e-05 1.221740e-07 + 30 -1.709728930760e+01 -1.755586e-07 2.870571e-09 + 40 -1.709728957060e+01 -2.322675e-09 1.887065e-11 + 50 -1.709728957412e+01 -8.859047e-10 2.923518e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:24:16 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -1.7097289574e+01 ( -5.69910e+00 /ion) + total orbital energy: -4.0997000514e+00 ( -1.02493e+00 /electron) + hartree energy : 1.7847982432e+01 ( 4.46200e+00 /electron) + exc-corr energy : -4.2204935359e+00 ( -1.05512e+00 /electron) + ion-ion energy : 3.5966388474e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2079267853e+01 ( 3.01982e+00 /electron) + V_local (planewave) : -4.5359049925e+01 ( -1.13398e+01 /electron) + V_nl (planewave) : -1.0416352451e+00 ( -2.60409e-01 /electron) + V_Coul (planewave) : 3.5695964864e+01 ( 8.92399e+00 /electron) + V_xc (planewave) : -5.4742475975e+00 ( -1.36856e+00 /electron) + Viral Coefficient : -1.3393997137e+00 + + orbital energy: + -2.6700325e-01 ( -7.266eV) + -3.3720556e-01 ( -9.176eV) + -5.0189188e-01 ( -13.657eV) + -9.4374933e-01 ( -25.681eV) + +== Center of Charge == + +spin up = ( 0.3298 -0.1310 -0.1068 ) +spin down = ( 0.3298 -0.1310 -0.1068 ) + total = ( 0.3298 -0.1310 -0.1068 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0958 -0.1200 -0.6599 ) au +|mu| = 0.6776 au ( 1.7221 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.631 6.000 -0.631 + 2 H -0.684 1.000 0.316 + 3 H -0.685 1.000 0.315 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -0.775 -2.618 -3.238 + 2 H 1.000 -0.768 0.898 -0.814 + 3 H 1.000 -0.766 0.895 -0.814 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.747e-01 + main loop : 1.552e+01 + epilogue : 2.823e-02 + total : 1.572e+01 + cputime/step: 1.014e-01 ( 153 evaluations, 43 linesearches) + + Time spent doing total step percent + total time 2.508567e+01 1.639586e-01 100.00% + total FFT time 1.284514e+01 8.395516e-02 51.21% + lagrange multipliers 1.513895e-02 9.894738e-05 0.06% + local potentials 1.769965e-03 1.156840e-05 0.01% + non-local potentials 6.350641e-01 4.150746e-03 2.53% + ffm_dgemm 1.156895e-01 7.561402e-04 0.46% + fmf_dgemm 2.245439e-01 1.467607e-03 0.90% + m_diagonalize 1.039867e-03 6.796516e-06 0.00% + mmm_multiply 9.590800e-05 6.268497e-07 0.00% + SCVtrans 3.926470e-04 2.566320e-06 0.00% + + >>> job completed at Wed Mar 22 13:24:16 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:24:16 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03217 + APC u: 2 0.01847 + APC u: 3 0.01917 + - self-consistent + + writing formatted psp filename: ./O.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30530 -0.09999 0.06269 ) - atomic mass = 15.995 + 2 H ( 1.51755 0.69756 -0.96690 ) - atomic mass = 1.008 + 3 H ( -0.61524 -1.26531 -0.92324 ) - atomic mass = 1.008 + G.C. ( 0.40254 -0.22258 -0.60915 ) + C.O.M. ( 0.32163 -0.12057 -0.05011 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:24:17 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -1.719850750633e+01 -7.489611e-05 1.916852e-06 + 20 -1.719866545102e+01 -1.621993e-06 1.219779e-08 + 30 -1.719867005773e+01 -6.392208e-08 5.380553e-10 + 40 -1.719867026700e+01 -2.808584e-09 2.902516e-11 + 50 -1.719867027685e+01 -8.939232e-10 2.123599e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:24:51 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032168321 0.018471985 0.019170642 + + APC Point Charges: + -0.742594440 0.372215881 0.370378559 + + + total energy : -1.7198670277e+01 ( -5.73289e+00 /ion) + total orbital energy: -4.1185951135e+00 ( -1.02965e+00 /electron) + hartree energy : 1.8012769185e+01 ( 4.50319e+00 /electron) + exc-corr energy : -4.2447746588e+00 ( -1.06119e+00 /electron) + APC energy : -9.9120557142e-03 ( -3.30402e-03 /ion) + ion-ion energy : 3.5966383352e+00 ( 1.19888e+00 /ion) + + kinetic (planewave) : 1.2411625022e+01 ( 3.10291e+00 /electron) + V_local (planewave) : -4.5793489955e+01 ( -1.14484e+01 /electron) + V_nl (planewave) : -1.2574896151e+00 ( -3.14372e-01 /electron) + V_Coul (planewave) : 3.6025538370e+01 ( 9.00638e+00 /electron) + V_xc (planewave) : -5.5047789350e+00 ( -1.37619e+00 /electron) + K.S. V_APC energy : -8.5963465929e-02 ( -2.86545e-02 /ion) + Viral Coefficient : -1.3318336726e+00 + + orbital energy: + -2.7467714e-01 ( -7.474eV) + -3.4392777e-01 ( -9.359eV) + -5.0664594e-01 ( -13.787eV) + -9.3404671e-01 ( -25.417eV) + +== Center of Charge == + +spin up = ( 0.3274 -0.1283 -0.0913 ) +spin down = ( 0.3274 -0.1283 -0.0913 ) + total = ( 0.3274 -0.1283 -0.0913 ) +ionic = ( 0.3418 -0.1460 -0.1893 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1153 -0.1410 -0.7838 ) au +|mu| = 0.8046 au ( 2.0451 Debye ) + + + Ion Forces (au): + 1 O ( 0.00014 -0.00159 0.00561 ) + 2 H ( -0.00082 -0.00158 -0.00230 ) + 3 H ( 0.00231 0.00170 -0.00152 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032168321 0.018471985 0.019170642 + + APC Point Charges: + -0.742594440 0.372215881 0.370378559 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.743 6.000 -0.743 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.097 -2.076 -3.569 + 2 H 1.000 -0.718 0.776 -0.685 + 3 H 1.000 -0.718 0.778 -0.690 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.832e-01 + main loop : 3.450e+01 + epilogue : 8.040e-02 + total : 3.487e+01 + cputime/step: 2.170e-01 ( 159 evaluations, 46 linesearches) + + Time spent doing total step percent + total time 6.001546e+01 3.774557e-01 100.00% + total FFT time 3.013702e+01 1.895410e-01 50.22% + lagrange multipliers 2.981301e-02 1.875032e-04 0.05% + local potentials 2.752184e-01 1.730933e-03 0.46% + non-local potentials 1.367670e+00 8.601697e-03 2.28% + ffm_dgemm 2.790694e-01 1.755153e-03 0.46% + fmf_dgemm 5.597321e-01 3.520328e-03 0.93% + m_diagonalize 1.574677e-03 9.903629e-06 0.00% + mmm_multiply 1.410530e-04 8.871258e-07 0.00% + SCVtrans 5.487810e-04 3.451453e-06 0.00% + + >>> job completed at Wed Mar 22 13:24:51 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:24:51 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03222 + APC u: 2 0.01845 + APC u: 3 0.01924 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30503 -0.09919 0.06234 ) - atomic mass = 15.995 + 2 H ( 1.52203 0.69367 -0.97143 ) - atomic mass = 1.008 + 3 H ( -0.61843 -1.26564 -0.91994 ) - atomic mass = 1.008 + G.C. ( 0.40288 -0.22372 -0.60968 ) + C.O.M. ( 0.32146 -0.12010 -0.05049 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:24:51 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719868650088e+01 -1.191269e-07 1.696551e-09 + 20 -1.719868671143e+01 -2.961354e-09 1.370154e-10 + 30 -1.719868671344e+01 -8.142145e-10 3.386329e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:25:07 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032223202 0.018452127 0.019238906 + + APC Point Charges: + -0.742375948 0.372052525 0.370323423 + + + total energy : -1.7198686713e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1166502420e+00 ( -1.02916e+00 /electron) + hartree energy : 1.8007018520e+01 ( 4.50175e+00 /electron) + exc-corr energy : -4.2437902939e+00 ( -1.06095e+00 /electron) + APC energy : -9.9319522413e-03 ( -3.31065e-03 /ion) + ion-ion energy : 3.5890677516e+00 ( 1.19636e+00 /ion) + + kinetic (planewave) : 1.2407479151e+01 ( 3.10187e+00 /electron) + V_local (planewave) : -4.5778699896e+01 ( -1.14447e+01 /electron) + V_nl (planewave) : -1.2559710660e+00 ( -3.13993e-01 /electron) + V_Coul (planewave) : 3.6014037040e+01 ( 9.00351e+00 /electron) + V_xc (planewave) : -5.5034954705e+00 ( -1.37587e+00 /electron) + K.S. V_APC energy : -8.6141072782e-02 ( -2.87137e-02 /ion) + Viral Coefficient : -1.3317878025e+00 + + orbital energy: + -2.7460160e-01 ( -7.472eV) + -3.4383640e-01 ( -9.356eV) + -5.0628238e-01 ( -13.777eV) + -9.3360474e-01 ( -25.405eV) + +== Center of Charge == + +spin up = ( 0.3272 -0.1280 -0.0917 ) +spin down = ( 0.3272 -0.1280 -0.0917 ) + total = ( 0.3272 -0.1280 -0.0917 ) +ionic = ( 0.3417 -0.1459 -0.1897 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1158 -0.1433 -0.7837 ) au +|mu| = 0.8051 au ( 2.0461 Debye ) + + + Ion Forces (au): + 1 O ( 0.00121 -0.00087 0.00470 ) + 2 H ( -0.00200 -0.00237 -0.00137 ) + 3 H ( 0.00241 0.00177 -0.00154 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032223202 0.018452127 0.019238906 + + APC Point Charges: + -0.742375948 0.372052525 0.370323423 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.096 -2.076 -3.570 + 2 H 1.000 -0.717 0.776 -0.686 + 3 H 1.000 -0.719 0.780 -0.690 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.894e-01 + main loop : 1.522e+01 + epilogue : 8.313e-02 + total : 1.549e+01 + cputime/step: 2.174e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 7.554417e+01 1.079202e+00 100.00% + total FFT time 3.775891e+01 5.394130e-01 49.98% + lagrange multipliers 2.981301e-02 4.259002e-04 0.04% + local potentials 3.993341e-01 5.704773e-03 0.53% + non-local potentials 1.694793e+00 2.421133e-02 2.24% + ffm_dgemm 3.532435e-01 5.046336e-03 0.47% + fmf_dgemm 7.202612e-01 1.028945e-02 0.95% + m_diagonalize 1.808546e-03 2.583637e-05 0.00% + mmm_multiply 1.677180e-04 2.395971e-06 0.00% + SCVtrans 6.317750e-04 9.025357e-06 0.00% + + >>> job completed at Wed Mar 22 13:25:07 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:25:07 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03229 + APC u: 2 0.01844 + APC u: 3 0.01931 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30476 -0.09839 0.06200 ) - atomic mass = 15.995 + 2 H ( 1.52650 0.68976 -0.97599 ) - atomic mass = 1.008 + 3 H ( -0.62160 -1.26596 -0.91667 ) - atomic mass = 1.008 + G.C. ( 0.40322 -0.22486 -0.61022 ) + C.O.M. ( 0.32130 -0.11963 -0.05087 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:25:07 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719870171705e+01 -1.219371e-07 1.763819e-09 + 20 -1.719870193981e+01 -3.368804e-09 1.554026e-10 + 30 -1.719870194212e+01 -9.379342e-10 3.872352e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:25:22 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032291213 0.018438825 0.019314020 + + APC Point Charges: + -0.742098949 0.371855642 0.370243306 + + + total energy : -1.7198701942e+01 ( -5.73290e+00 /ion) + total orbital energy: -4.1147472356e+00 ( -1.02869e+00 /electron) + hartree energy : 1.8001172841e+01 ( 4.50029e+00 /electron) + exc-corr energy : -4.2427911083e+00 ( -1.06070e+00 /electron) + APC energy : -9.9558073873e-03 ( -3.31860e-03 /ion) + ion-ion energy : 3.5814159310e+00 ( 1.19381e+00 /ion) + + kinetic (planewave) : 1.2403251121e+01 ( 3.10081e+00 /electron) + V_local (planewave) : -4.5763741972e+01 ( -1.14409e+01 /electron) + V_nl (planewave) : -1.2544094603e+00 ( -3.13602e-01 /electron) + V_Coul (planewave) : 3.6002345682e+01 ( 9.00059e+00 /electron) + V_xc (planewave) : -5.5021926056e+00 ( -1.37555e+00 /electron) + K.S. V_APC energy : -8.6356513377e-02 ( -2.87855e-02 /ion) + Viral Coefficient : -1.3317474745e+00 + + orbital energy: + -2.7453323e-01 ( -7.470eV) + -3.4375723e-01 ( -9.354eV) + -5.0591518e-01 ( -13.767eV) + -9.3316798e-01 ( -25.393eV) + +== Center of Charge == + +spin up = ( 0.3271 -0.1276 -0.0921 ) +spin down = ( 0.3271 -0.1276 -0.0921 ) + total = ( 0.3271 -0.1276 -0.0921 ) +ionic = ( 0.3417 -0.1458 -0.1901 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1164 -0.1456 -0.7836 ) au +|mu| = 0.8054 au ( 2.0471 Debye ) + + + Ion Forces (au): + 1 O ( 0.00229 -0.00020 0.00378 ) + 2 H ( -0.00318 -0.00315 -0.00044 ) + 3 H ( 0.00250 0.00183 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032291213 0.018438825 0.019314020 + + APC Point Charges: + -0.742098949 0.371855642 0.370243306 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.095 -2.076 -3.571 + 2 H 1.000 -0.716 0.776 -0.687 + 3 H 1.000 -0.720 0.781 -0.691 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.888e-01 + main loop : 1.500e+01 + epilogue : 8.112e-02 + total : 1.527e+01 + cputime/step: 2.173e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 9.084098e+01 1.316536e+00 100.00% + total FFT time 4.527524e+01 6.561629e-01 49.84% + lagrange multipliers 2.981301e-02 4.320727e-04 0.03% + local potentials 5.205714e-01 7.544513e-03 0.57% + non-local potentials 2.016398e+00 2.922316e-02 2.22% + ffm_dgemm 4.262594e-01 6.177672e-03 0.47% + fmf_dgemm 8.783808e-01 1.273016e-02 0.97% + m_diagonalize 2.061074e-03 2.987064e-05 0.00% + mmm_multiply 1.905490e-04 2.761580e-06 0.00% + SCVtrans 7.141050e-04 1.034935e-05 0.00% + + >>> job completed at Wed Mar 22 13:25:22 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:25:22 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03237 + APC u: 2 0.01843 + APC u: 3 0.01940 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30449 -0.09760 0.06166 ) - atomic mass = 15.995 + 2 H ( 1.53096 0.68583 -0.98057 ) - atomic mass = 1.008 + 3 H ( -0.62475 -1.26628 -0.91343 ) - atomic mass = 1.008 + G.C. ( 0.40357 -0.22602 -0.61078 ) + C.O.M. ( 0.32113 -0.11916 -0.05124 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:25:22 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719871563023e+01 -1.217943e-07 1.769172e-09 + 20 -1.719871585343e+01 -3.400775e-09 1.566525e-10 + 30 -1.719871585575e+01 -9.490755e-10 3.915450e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:25:37 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032372199 0.018432048 0.019395932 + + APC Point Charges: + -0.741841124 0.371670391 0.370170734 + + + total energy : -1.7198715856e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1128639120e+00 ( -1.02822e+00 /electron) + hartree energy : 1.7995291163e+01 ( 4.49882e+00 /electron) + exc-corr energy : -4.2417862671e+00 ( -1.06045e+00 /electron) + APC energy : -9.9845758877e-03 ( -3.32819e-03 /ion) + ion-ion energy : 3.5737175440e+00 ( 1.19124e+00 /ion) + + kinetic (planewave) : 1.2399002370e+01 ( 3.09975e+00 /electron) + V_local (planewave) : -4.5748727366e+01 ( -1.14372e+01 /electron) + V_nl (planewave) : -1.2528389179e+00 ( -3.13210e-01 /electron) + V_Coul (planewave) : 3.5990582326e+01 ( 8.99765e+00 /electron) + V_xc (planewave) : -5.5008823242e+00 ( -1.37522e+00 /electron) + K.S. V_APC energy : -8.6610193852e-02 ( -2.88701e-02 /ion) + Viral Coefficient : -1.3317092609e+00 + + orbital energy: + -2.7446845e-01 ( -7.469eV) + -3.4368652e-01 ( -9.352eV) + -5.0554322e-01 ( -13.757eV) + -9.3273377e-01 ( -25.381eV) + +== Center of Charge == + +spin up = ( 0.3270 -0.1273 -0.0926 ) +spin down = ( 0.3270 -0.1273 -0.0926 ) + total = ( 0.3270 -0.1273 -0.0926 ) +ionic = ( 0.3416 -0.1458 -0.1905 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1169 -0.1479 -0.7835 ) au +|mu| = 0.8059 au ( 2.0482 Debye ) + + + Ion Forces (au): + 1 O ( 0.00335 0.00044 0.00285 ) + 2 H ( -0.00435 -0.00391 0.00049 ) + 3 H ( 0.00260 0.00191 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032372199 0.018432048 0.019395932 + + APC Point Charges: + -0.741841124 0.371670391 0.370170734 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.628 1.000 0.372 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.094 -2.077 -3.571 + 2 H 1.000 -0.716 0.776 -0.688 + 3 H 1.000 -0.720 0.783 -0.692 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.896e-01 + main loop : 1.499e+01 + epilogue : 8.351e-02 + total : 1.527e+01 + cputime/step: 2.173e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.061363e+02 1.538207e+00 100.00% + total FFT time 5.278619e+01 7.650173e-01 49.73% + lagrange multipliers 2.981301e-02 4.320727e-04 0.03% + local potentials 6.412672e-01 9.293728e-03 0.60% + non-local potentials 2.339096e+00 3.389994e-02 2.20% + ffm_dgemm 4.999976e-01 7.246342e-03 0.47% + fmf_dgemm 1.035938e+00 1.501359e-02 0.98% + m_diagonalize 2.292837e-03 3.322952e-05 0.00% + mmm_multiply 2.141470e-04 3.103580e-06 0.00% + SCVtrans 7.869570e-04 1.140517e-05 0.00% + + >>> job completed at Wed Mar 22 13:25:37 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:25:37 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03247 + APC u: 2 0.01843 + APC u: 3 0.01948 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30423 -0.09680 0.06133 ) - atomic mass = 15.995 + 2 H ( 1.53539 0.68185 -0.98518 ) - atomic mass = 1.008 + 3 H ( -0.62787 -1.26659 -0.91023 ) - atomic mass = 1.008 + G.C. ( 0.40391 -0.22718 -0.61136 ) + C.O.M. ( 0.32096 -0.11869 -0.05162 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:25:38 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719872820986e+01 -1.215313e-07 1.769468e-09 + 20 -1.719872843271e+01 -3.399332e-09 1.563800e-10 + 30 -1.719872843504e+01 -9.486847e-10 3.917318e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:25:53 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032465951 0.018431736 0.019484558 + + APC Point Charges: + -0.741609917 0.371499753 0.370110164 + + + total energy : -1.7198728435e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1110074280e+00 ( -1.02775e+00 /electron) + hartree energy : 1.7989401091e+01 ( 4.49735e+00 /electron) + exc-corr energy : -4.2407804329e+00 ( -1.06020e+00 /electron) + APC energy : -1.0018253238e-02 ( -3.33942e-03 /ion) + ion-ion energy : 3.5660066445e+00 ( 1.18867e+00 /ion) + + kinetic (planewave) : 1.2394754009e+01 ( 3.09869e+00 /electron) + V_local (planewave) : -4.5733724730e+01 ( -1.14334e+01 /electron) + V_nl (planewave) : -1.2512681727e+00 ( -3.12817e-01 /electron) + V_Coul (planewave) : 3.5978802181e+01 ( 8.99470e+00 /electron) + V_xc (planewave) : -5.4995707151e+00 ( -1.37489e+00 /electron) + K.S. V_APC energy : -8.6901410047e-02 ( -2.89671e-02 /ion) + Viral Coefficient : -1.3316731760e+00 + + orbital energy: + -2.7440739e-01 ( -7.467eV) + -3.4362438e-01 ( -9.351eV) + -5.0516816e-01 ( -13.746eV) + -9.3230379e-01 ( -25.369eV) + +== Center of Charge == + +spin up = ( 0.3269 -0.1269 -0.0930 ) +spin down = ( 0.3269 -0.1269 -0.0930 ) + total = ( 0.3269 -0.1269 -0.0930 ) +ionic = ( 0.3416 -0.1457 -0.1909 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1175 -0.1502 -0.7835 ) au +|mu| = 0.8064 au ( 2.0494 Debye ) + + + Ion Forces (au): + 1 O ( 0.00441 0.00105 0.00191 ) + 2 H ( -0.00551 -0.00464 0.00141 ) + 3 H ( 0.00270 0.00198 -0.00155 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032465951 0.018431736 0.019484558 + + APC Point Charges: + -0.741609917 0.371499753 0.370110164 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.742 6.000 -0.742 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.092 -2.077 -3.572 + 2 H 1.000 -0.715 0.775 -0.689 + 3 H 1.000 -0.721 0.784 -0.693 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.880e-01 + main loop : 1.500e+01 + epilogue : 8.688e-02 + total : 1.528e+01 + cputime/step: 2.174e-01 ( 69 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.214423e+02 1.760034e+00 100.00% + total FFT time 6.029616e+01 8.738574e-01 49.65% + lagrange multipliers 2.981301e-02 4.320727e-04 0.02% + local potentials 7.625363e-01 1.105125e-02 0.63% + non-local potentials 2.661082e+00 3.856641e-02 2.19% + ffm_dgemm 5.732980e-01 8.308666e-03 0.47% + fmf_dgemm 1.194139e+00 1.730636e-02 0.98% + m_diagonalize 2.507436e-03 3.633965e-05 0.00% + mmm_multiply 2.405750e-04 3.486594e-06 0.00% + SCVtrans 8.698320e-04 1.260626e-05 0.00% + + >>> job completed at Wed Mar 22 13:25:53 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:25:53 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03257 + APC u: 2 0.01844 + APC u: 3 0.01958 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30396 -0.09600 0.06100 ) - atomic mass = 15.995 + 2 H ( 1.53978 0.67784 -0.98978 ) - atomic mass = 1.008 + 3 H ( -0.63097 -1.26689 -0.90706 ) - atomic mass = 1.008 + G.C. ( 0.40425 -0.22835 -0.61195 ) + C.O.M. ( 0.32080 -0.11822 -0.05199 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:25:53 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719873952436e+01 -1.210124e-07 1.761503e-09 + 20 -1.719873974626e+01 -3.384773e-09 1.558265e-10 + 30 -1.719873974856e+01 -9.415757e-10 3.924430e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:26:08 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032572202 0.018437800 0.019579779 + + APC Point Charges: + -0.741407648 0.371345485 0.370062163 + + + total energy : -1.7198739749e+01 ( -5.73291e+00 /ion) + total orbital energy: -4.1091858717e+00 ( -1.02730e+00 /electron) + hartree energy : 1.7983528406e+01 ( 4.49588e+00 /electron) + exc-corr energy : -4.2397779732e+00 ( -1.05994e+00 /electron) + APC energy : -1.0056750555e-02 ( -3.35225e-03 /ion) + ion-ion energy : 3.5583165480e+00 ( 1.18611e+00 /ion) + + kinetic (planewave) : 1.2390524637e+01 ( 3.09763e+00 /electron) + V_local (planewave) : -4.5718799579e+01 ( -1.14297e+01 /electron) + V_nl (planewave) : -1.2497042596e+00 ( -3.12426e-01 /electron) + V_Coul (planewave) : 3.5967056813e+01 ( 8.99176e+00 /electron) + V_xc (planewave) : -5.4982634832e+00 ( -1.37457e+00 /electron) + K.S. V_APC energy : -8.7229222083e-02 ( -2.90764e-02 /ion) + Viral Coefficient : -1.3316393770e+00 + + orbital energy: + -2.7435032e-01 ( -7.466eV) + -3.4357103e-01 ( -9.349eV) + -5.0479172e-01 ( -13.736eV) + -9.3187987e-01 ( -25.358eV) + +== Center of Charge == + +spin up = ( 0.3268 -0.1266 -0.0934 ) +spin down = ( 0.3268 -0.1266 -0.0934 ) + total = ( 0.3268 -0.1266 -0.0934 ) +ionic = ( 0.3416 -0.1456 -0.1914 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1180 -0.1526 -0.7835 ) au +|mu| = 0.8069 au ( 2.0509 Debye ) + + + Ion Forces (au): + 1 O ( 0.00544 0.00164 0.00098 ) + 2 H ( -0.00665 -0.00535 0.00233 ) + 3 H ( 0.00280 0.00206 -0.00154 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032572202 0.018437800 0.019579779 + + APC Point Charges: + -0.741407648 0.371345485 0.370062163 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.091 -2.077 -3.573 + 2 H 1.000 -0.714 0.775 -0.690 + 3 H 1.000 -0.722 0.785 -0.694 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.920e-01 + main loop : 1.523e+01 + epilogue : 8.625e-02 + total : 1.551e+01 + cputime/step: 2.176e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.369895e+02 1.956993e+00 100.00% + total FFT time 6.792382e+01 9.703403e-01 49.58% + lagrange multipliers 2.981301e-02 4.259002e-04 0.02% + local potentials 8.859406e-01 1.265629e-02 0.65% + non-local potentials 2.991570e+00 4.273671e-02 2.18% + ffm_dgemm 6.479614e-01 9.256592e-03 0.47% + fmf_dgemm 1.352663e+00 1.932376e-02 0.99% + m_diagonalize 2.769437e-03 3.956339e-05 0.00% + mmm_multiply 2.649070e-04 3.784386e-06 0.00% + SCVtrans 9.502210e-04 1.357459e-05 0.00% + + >>> job completed at Wed Mar 22 13:26:08 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:26:08 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03269 + APC u: 2 0.01845 + APC u: 3 0.01968 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30370 -0.09520 0.06067 ) - atomic mass = 15.995 + 2 H ( 1.54412 0.67378 -0.99439 ) - atomic mass = 1.008 + 3 H ( -0.63405 -1.26719 -0.90393 ) - atomic mass = 1.008 + G.C. ( 0.40459 -0.22954 -0.61255 ) + C.O.M. ( 0.32064 -0.11775 -0.05236 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:26:08 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719874972499e+01 -1.202626e-07 1.745497e-09 + 20 -1.719874994545e+01 -3.359311e-09 1.543546e-10 + 30 -1.719874994772e+01 -9.330776e-10 3.890141e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:26:24 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032690629 0.018450122 0.019681445 + + APC Point Charges: + -0.741234970 0.371208293 0.370026677 + + + total energy : -1.7198749948e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1074073869e+00 ( -1.02685e+00 /electron) + hartree energy : 1.7977697859e+01 ( 4.49442e+00 /electron) + exc-corr energy : -4.2387830953e+00 ( -1.05970e+00 /electron) + APC energy : -1.0099939064e-02 ( -3.36665e-03 /ion) + ion-ion energy : 3.5506797133e+00 ( 1.18356e+00 /ion) + + kinetic (planewave) : 1.2386331728e+01 ( 3.09658e+00 /electron) + V_local (planewave) : -4.5704015185e+01 ( -1.14260e+01 /electron) + V_nl (planewave) : -1.2481535280e+00 ( -3.12038e-01 /electron) + V_Coul (planewave) : 3.5955395719e+01 ( 8.98885e+00 /electron) + V_xc (planewave) : -5.4969661207e+00 ( -1.37424e+00 /electron) + K.S. V_APC energy : -8.7592498755e-02 ( -2.91975e-02 /ion) + Viral Coefficient : -1.3316080561e+00 + + orbital energy: + -2.7429756e-01 ( -7.464eV) + -3.4352673e-01 ( -9.348eV) + -5.0441560e-01 ( -13.726eV) + -9.3146380e-01 ( -25.347eV) + +== Center of Charge == + +spin up = ( 0.3267 -0.1262 -0.0938 ) +spin down = ( 0.3267 -0.1262 -0.0938 ) + total = ( 0.3267 -0.1262 -0.0938 ) +ionic = ( 0.3415 -0.1456 -0.1918 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1186 -0.1549 -0.7836 ) au +|mu| = 0.8075 au ( 2.0524 Debye ) + + + Ion Forces (au): + 1 O ( 0.00646 0.00219 0.00005 ) + 2 H ( -0.00778 -0.00604 0.00324 ) + 3 H ( 0.00291 0.00215 -0.00153 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032690629 0.018450122 0.019681445 + + APC Point Charges: + -0.741234970 0.371208293 0.370026677 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.090 -2.077 -3.574 + 2 H 1.000 -0.713 0.775 -0.691 + 3 H 1.000 -0.722 0.786 -0.694 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.903e-01 + main loop : 1.524e+01 + epilogue : 8.209e-02 + total : 1.551e+01 + cputime/step: 2.177e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.525297e+02 2.178996e+00 100.00% + total FFT time 7.556300e+01 1.079471e+00 49.54% + lagrange multipliers 2.981301e-02 4.259002e-04 0.02% + local potentials 1.008353e+00 1.440504e-02 0.66% + non-local potentials 3.316118e+00 4.737312e-02 2.17% + ffm_dgemm 7.210078e-01 1.030011e-02 0.47% + fmf_dgemm 1.510971e+00 2.158530e-02 0.99% + m_diagonalize 3.007852e-03 4.296931e-05 0.00% + mmm_multiply 2.929850e-04 4.185500e-06 0.00% + SCVtrans 1.035571e-03 1.479387e-05 0.00% + + >>> job completed at Wed Mar 22 13:26:24 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:26:24 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03282 + APC u: 2 0.01847 + APC u: 3 0.01979 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30343 -0.09439 0.06035 ) - atomic mass = 15.995 + 2 H ( 1.54840 0.66966 -0.99899 ) - atomic mass = 1.008 + 3 H ( -0.63710 -1.26748 -0.90083 ) - atomic mass = 1.008 + G.C. ( 0.40491 -0.23074 -0.61316 ) + C.O.M. ( 0.32047 -0.11729 -0.05273 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:26:24 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719875903598e+01 -1.192421e-07 1.721068e-09 + 20 -1.719875925443e+01 -3.322963e-09 1.518403e-10 + 30 -1.719875925670e+01 -9.227143e-10 3.815349e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:26:39 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032820855 0.018468557 0.019789376 + + APC Point Charges: + -0.741092654 0.371089165 0.370003489 + + + total energy : -1.7198759257e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1056785712e+00 ( -1.02642e+00 /electron) + hartree energy : 1.7971934722e+01 ( 4.49298e+00 /electron) + exc-corr energy : -4.2378000709e+00 ( -1.05945e+00 /electron) + APC energy : -1.0147674617e-02 ( -3.38256e-03 /ion) + ion-ion energy : 3.5431276332e+00 ( 1.18104e+00 /ion) + + kinetic (planewave) : 1.2382192965e+01 ( 3.09555e+00 /electron) + V_local (planewave) : -4.5689434351e+01 ( -1.14224e+01 /electron) + V_nl (planewave) : -1.2466224221e+00 ( -3.11656e-01 /electron) + V_Coul (planewave) : 3.5943869444e+01 ( 8.98597e+00 /electron) + V_xc (planewave) : -5.4956842067e+00 ( -1.37392e+00 /electron) + K.S. V_APC energy : -8.7989942212e-02 ( -2.93300e-02 /ion) + Viral Coefficient : -1.3315792754e+00 + + orbital energy: + -2.7424922e-01 ( -7.463eV) + -3.4349158e-01 ( -9.347eV) + -5.0404132e-01 ( -13.716eV) + -9.3105716e-01 ( -25.336eV) + +== Center of Charge == + +spin up = ( 0.3266 -0.1259 -0.0942 ) +spin down = ( 0.3266 -0.1259 -0.0942 ) + total = ( 0.3266 -0.1259 -0.0942 ) +ionic = ( 0.3415 -0.1455 -0.1922 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1192 -0.1573 -0.7837 ) au +|mu| = 0.8082 au ( 2.0541 Debye ) + + + Ion Forces (au): + 1 O ( 0.00745 0.00272 -0.00088 ) + 2 H ( -0.00888 -0.00669 0.00413 ) + 3 H ( 0.00301 0.00223 -0.00150 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032820855 0.018468557 0.019789376 + + APC Point Charges: + -0.741092654 0.371089165 0.370003489 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.090 -2.076 -3.575 + 2 H 1.000 -0.712 0.775 -0.692 + 3 H 1.000 -0.723 0.788 -0.695 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.891e-01 + main loop : 1.521e+01 + epilogue : 8.196e-02 + total : 1.548e+01 + cputime/step: 2.173e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.680417e+02 2.400596e+00 100.00% + total FFT time 8.318452e+01 1.188350e+00 49.50% + lagrange multipliers 2.981301e-02 4.259002e-04 0.02% + local potentials 1.132464e+00 1.617806e-02 0.67% + non-local potentials 3.639604e+00 5.199434e-02 2.17% + ffm_dgemm 7.951496e-01 1.135928e-02 0.47% + fmf_dgemm 1.670029e+00 2.385756e-02 0.99% + m_diagonalize 3.262615e-03 4.660879e-05 0.00% + mmm_multiply 3.217810e-04 4.596871e-06 0.00% + SCVtrans 1.111058e-03 1.587226e-05 0.00% + + >>> job completed at Wed Mar 22 13:26:39 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:26:39 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03296 + APC u: 2 0.01849 + APC u: 3 0.01990 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30318 -0.09359 0.06003 ) - atomic mass = 15.995 + 2 H ( 1.55261 0.66549 -1.00356 ) - atomic mass = 1.008 + 3 H ( -0.64013 -1.26776 -0.89777 ) - atomic mass = 1.008 + G.C. ( 0.40522 -0.23195 -0.61377 ) + C.O.M. ( 0.32031 -0.11682 -0.05310 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:26:39 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719876774793e+01 -1.179461e-07 1.688046e-09 + 20 -1.719876796376e+01 -3.274653e-09 1.497207e-10 + 30 -1.719876796597e+01 -9.055015e-10 3.768875e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:26:55 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.032962447 0.018492933 0.019903356 + + APC Point Charges: + -0.740982360 0.370989907 0.369992453 + + + total energy : -1.7198767966e+01 ( -5.73292e+00 /ion) + total orbital energy: -4.1040065398e+00 ( -1.02600e+00 /electron) + hartree energy : 1.7966262506e+01 ( 4.49157e+00 /electron) + exc-corr energy : -4.2368328173e+00 ( -1.05921e+00 /electron) + APC energy : -1.0199808564e-02 ( -3.39994e-03 /ion) + ion-ion energy : 3.5356907419e+00 ( 1.17856e+00 /ion) + + kinetic (planewave) : 1.2378124739e+01 ( 3.09453e+00 /electron) + V_local (planewave) : -4.5675116209e+01 ( -1.14188e+01 /electron) + V_nl (planewave) : -1.2451172169e+00 ( -3.11279e-01 /electron) + V_Coul (planewave) : 3.5932525011e+01 ( 8.98313e+00 /electron) + V_xc (planewave) : -5.4944228641e+00 ( -1.37361e+00 /electron) + K.S. V_APC energy : -8.8420099331e-02 ( -2.94734e-02 /ion) + Viral Coefficient : -1.3315531735e+00 + + orbital energy: + -2.7420556e-01 ( -7.462eV) + -3.4346574e-01 ( -9.346eV) + -5.0367045e-01 ( -13.706eV) + -9.3066152e-01 ( -25.325eV) + +== Center of Charge == + +spin up = ( 0.3265 -0.1255 -0.0947 ) +spin down = ( 0.3265 -0.1255 -0.0947 ) + total = ( 0.3265 -0.1255 -0.0947 ) +ionic = ( 0.3414 -0.1455 -0.1926 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1197 -0.1597 -0.7839 ) au +|mu| = 0.8089 au ( 2.0560 Debye ) + + + Ion Forces (au): + 1 O ( 0.00841 0.00321 -0.00180 ) + 2 H ( -0.00995 -0.00731 0.00501 ) + 3 H ( 0.00312 0.00233 -0.00147 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.032962447 0.018492933 0.019903356 + + APC Point Charges: + -0.740982360 0.370989907 0.369992453 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.089 -2.075 -3.577 + 2 H 1.000 -0.711 0.774 -0.693 + 3 H 1.000 -0.723 0.789 -0.696 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.874e-01 + main loop : 1.520e+01 + epilogue : 8.304e-02 + total : 1.547e+01 + cputime/step: 2.172e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.835454e+02 2.622077e+00 100.00% + total FFT time 9.080036e+01 1.297148e+00 49.47% + lagrange multipliers 2.981301e-02 4.259002e-04 0.02% + local potentials 1.255656e+00 1.793794e-02 0.68% + non-local potentials 3.968929e+00 5.669899e-02 2.16% + ffm_dgemm 8.689244e-01 1.241321e-02 0.47% + fmf_dgemm 1.828717e+00 2.612452e-02 1.00% + m_diagonalize 3.476752e-03 4.966789e-05 0.00% + mmm_multiply 3.507860e-04 5.011229e-06 0.00% + SCVtrans 1.199914e-03 1.714163e-05 0.00% + + >>> job completed at Wed Mar 22 13:26:55 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:26:55 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03311 + APC u: 2 0.01852 + APC u: 3 0.02002 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30292 -0.09278 0.05972 ) - atomic mass = 15.995 + 2 H ( 1.55675 0.66124 -1.00811 ) - atomic mass = 1.008 + 3 H ( -0.64312 -1.26803 -0.89474 ) - atomic mass = 1.008 + G.C. ( 0.40552 -0.23319 -0.61438 ) + C.O.M. ( 0.32015 -0.11636 -0.05346 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:26:55 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719877621178e+01 -1.165163e-07 1.648981e-09 + 20 -1.719877642470e+01 -3.218972e-09 1.467855e-10 + 30 -1.719877642687e+01 -8.877059e-10 3.689561e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:27:10 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.033114919 0.018523052 0.020023140 + + APC Point Charges: + -0.740903327 0.370910054 0.369993273 + + + total energy : -1.7198776427e+01 ( -5.73293e+00 /ion) + total orbital energy: -4.1023988644e+00 ( -1.02560e+00 /electron) + hartree energy : 1.7960702965e+01 ( 4.49018e+00 /electron) + exc-corr energy : -4.2358850111e+00 ( -1.05897e+00 /electron) + APC energy : -1.0256140317e-02 ( -3.41871e-03 /ion) + ion-ion energy : 3.5283983474e+00 ( 1.17613e+00 /ion) + + kinetic (planewave) : 1.2374141616e+01 ( 3.09354e+00 /electron) + V_local (planewave) : -4.5661116551e+01 ( -1.14153e+01 /electron) + V_nl (planewave) : -1.2436429671e+00 ( -3.10911e-01 /electron) + V_Coul (planewave) : 3.5921405929e+01 ( 8.98035e+00 /electron) + V_xc (planewave) : -5.4931868910e+00 ( -1.37330e+00 /electron) + K.S. V_APC energy : -8.8881315163e-02 ( -2.96271e-02 /ion) + Viral Coefficient : -1.3315299753e+00 + + orbital energy: + -2.7416689e-01 ( -7.461eV) + -3.4344944e-01 ( -9.346eV) + -5.0330457e-01 ( -13.696eV) + -9.3027853e-01 ( -25.314eV) + +== Center of Charge == + +spin up = ( 0.3264 -0.1252 -0.0951 ) +spin down = ( 0.3264 -0.1252 -0.0951 ) + total = ( 0.3264 -0.1252 -0.0951 ) +ionic = ( 0.3414 -0.1454 -0.1931 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1203 -0.1621 -0.7842 ) au +|mu| = 0.8097 au ( 2.0580 Debye ) + + + Ion Forces (au): + 1 O ( 0.00933 0.00367 -0.00270 ) + 2 H ( -0.01100 -0.00790 0.00586 ) + 3 H ( 0.00323 0.00242 -0.00144 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.033114919 0.018523052 0.020023140 + + APC Point Charges: + -0.740903327 0.370910054 0.369993273 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.089 -2.074 -3.578 + 2 H 1.000 -0.710 0.774 -0.693 + 3 H 1.000 -0.724 0.790 -0.696 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.901e-01 + main loop : 1.520e+01 + epilogue : 8.224e-02 + total : 1.548e+01 + cputime/step: 2.172e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 1.990545e+02 2.843635e+00 100.00% + total FFT time 9.841785e+01 1.405969e+00 49.44% + lagrange multipliers 2.981301e-02 4.259002e-04 0.01% + local potentials 1.377527e+00 1.967896e-02 0.69% + non-local potentials 4.297225e+00 6.138893e-02 2.16% + ffm_dgemm 9.427488e-01 1.346784e-02 0.47% + fmf_dgemm 1.986003e+00 2.837147e-02 1.00% + m_diagonalize 3.715711e-03 5.308159e-05 0.00% + mmm_multiply 3.720040e-04 5.314343e-06 0.00% + SCVtrans 1.283846e-03 1.834066e-05 0.00% + + >>> job completed at Wed Mar 22 13:27:10 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:27:10 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.03328 + APC u: 2 0.01856 + APC u: 3 0.02015 + - self-consistent + + reading formatted psp filename: ./O.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 2 + processor grid : 2 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: O valence charge = 6.0 lmax =2 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.700 0.700 0.700 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + O : 1 H : 2 + + initial ion positions (au): + 1 O ( 0.30267 -0.09197 0.05940 ) - atomic mass = 15.995 + 2 H ( 1.56079 0.65693 -1.01263 ) - atomic mass = 1.008 + 3 H ( -0.64609 -1.26829 -0.89174 ) - atomic mass = 1.008 + G.C. ( 0.40579 -0.23444 -0.61499 ) + C.O.M. ( 0.31999 -0.11589 -0.05383 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 17575.98 + lattice: a1 = < 26.000 0.000 0.000 > + a2 = < 0.000 26.000 0.000 > + a3 = < 0.000 0.000 26.000 > + reciprocal: b1 = < 0.242 0.000 0.000 > + b2 = < 0.000 0.242 0.000 > + b3 = < 0.000 0.000 0.242 > + lattice: a = 26.000 b = 26.000 c = 26.000 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + wavefnc cutoff = 30.000 fft = 96 x 96 x 96 ( 69013 waves 34507 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 96 x 96 x 96 ( 195216 waves 97608 per task) + Ewald summation: cut radius = 8.276 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 16.12910517) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:27:11 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -1.719878482165e+01 -1.148640e-07 1.602574e-09 + 20 -1.719878503117e+01 -3.151882e-09 1.429151e-10 + 30 -1.719878503330e+01 -8.673275e-10 3.582155e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:27:26 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.033277730 0.018558691 0.020148449 + + APC Point Charges: + -0.740855684 0.370850189 0.370005495 + + + total energy : -1.7198785033e+01 ( -5.73293e+00 /ion) + total orbital energy: -4.1008620140e+00 ( -1.02522e+00 /electron) + hartree energy : 1.7955277640e+01 ( 4.48882e+00 /electron) + exc-corr energy : -4.2349602584e+00 ( -1.05874e+00 /electron) + APC energy : -1.0316464732e-02 ( -3.43882e-03 /ion) + ion-ion energy : 3.5212785645e+00 ( 1.17376e+00 /ion) + + kinetic (planewave) : 1.2370258048e+01 ( 3.09256e+00 /electron) + V_local (planewave) : -4.5647489409e+01 ( -1.14119e+01 /electron) + V_nl (planewave) : -1.2422049358e+00 ( -3.10551e-01 /electron) + V_Coul (planewave) : 3.5910555280e+01 ( 8.97764e+00 /electron) + V_xc (planewave) : -5.4919809978e+00 ( -1.37300e+00 /electron) + K.S. V_APC energy : -8.9371781661e-02 ( -2.97906e-02 /ion) + Viral Coefficient : -1.3315098196e+00 + + orbital energy: + -2.7413340e-01 ( -7.460eV) + -3.4344283e-01 ( -9.346eV) + -5.0294515e-01 ( -13.686eV) + -9.2990962e-01 ( -25.304eV) + +== Center of Charge == + +spin up = ( 0.3262 -0.1248 -0.0954 ) +spin down = ( 0.3262 -0.1248 -0.0954 ) + total = ( 0.3262 -0.1248 -0.0954 ) +ionic = ( 0.3413 -0.1454 -0.1935 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.1208 -0.1646 -0.7844 ) au +|mu| = 0.8105 au ( 2.0601 Debye ) + + + Ion Forces (au): + 1 O ( 0.01022 0.00409 -0.00359 ) + 2 H ( -0.01200 -0.00845 0.00669 ) + 3 H ( 0.00333 0.00251 -0.00139 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 9 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.033277730 0.018558691 0.020148449 + + APC Point Charges: + -0.740855684 0.370850189 0.370005495 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 O -6.741 6.000 -0.741 + 2 H -0.629 1.000 0.371 + 3 H -0.630 1.000 0.370 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 O 6.000 -1.088 -2.073 -3.580 + 2 H 1.000 -0.709 0.774 -0.694 + 3 H 1.000 -0.724 0.791 -0.697 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.888e-01 + main loop : 1.525e+01 + epilogue : 8.163e-02 + total : 1.552e+01 + cputime/step: 2.178e-01 ( 70 evaluations, 22 linesearches) + + Time spent doing total step percent + total time 2.146049e+02 3.065785e+00 100.00% + total FFT time 1.060520e+02 1.515029e+00 49.42% + lagrange multipliers 2.981301e-02 4.259002e-04 0.01% + local potentials 1.500153e+00 2.143076e-02 0.70% + non-local potentials 4.628065e+00 6.611522e-02 2.16% + ffm_dgemm 1.016673e+00 1.452390e-02 0.47% + fmf_dgemm 2.146075e+00 3.065821e-02 1.00% + m_diagonalize 3.949949e-03 5.642784e-05 0.00% + mmm_multiply 4.028350e-04 5.754786e-06 0.00% + SCVtrans 1.356799e-03 1.938284e-05 0.00% + + >>> job completed at Wed Mar 22 13:27:26 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.mpi.1 b/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.mpi.1 new file mode 100644 index 0000000000..6494eb2bc8 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.mpi.1 @@ -0,0 +1,159 @@ +LAMMPS (8 Feb 2023) +# QMMM with NWChem + +units real +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.water.qmmm +Reading data file ... + orthogonal box = (-6.879301 -6.879301 -6.879301) to (6.879301 6.879301 6.879301) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 2 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +3 atoms in group qm +group mm molecule 2 +3 atoms in group mm + +# remove bonds/angles between QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +Deleting bonds ... + 2 total bonds, 2 turned on, 0 turned off + 1 total angles, 1 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# QM O,H = types 1,2 +# MM O,H = types 3,4 +# QM O,H atoms do not LJ interact with each other +# only MM O atoms LJ interact with other b/c MM H is zero +# MM/QM O do LJ interact with each other, same as pair of MM O atoms +# MM O and QM H do LJ interact with each other with non-zero H epsilon = 0.044 +# geometric mixing for epsilon, arithmetic for sigma +# this is to provide stability for QM H atoms + +# mixing only for MM-O/QM-O and MM-O/QM-H + +pair_style hybrid/overlay lj/cut 6.0 coul/cut 6.0 +pair_coeff 1 1 lj/cut 0.0 3.165558 +pair_coeff 2 2 lj/cut 0.0 0.7 +pair_coeff 3 3 lj/cut 0.155394 3.165558 +pair_coeff 4 4 lj/cut 0.0 0.7 +pair_coeff 1 3 lj/cut 0.155394 3.165558 +pair_coeff 2 3 lj/cut 0.08268818537130924 1.932779 +pair_coeff * * coul/cut + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 0.1 + +fix 1 all nve + +fix 2 qm mdi/qmmm potential elements O H O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press + +thermo 1 +run 10 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7 + ghost atom cutoff = 7 + binsize = 3.5, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.445 | 7.445 | 7.445 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 4.4712151 0.95937448 -170.68507 -169.7257 3.3962859 0 -10627.88 -10794.209 -10789.738 -296.31483 + 1 16.919228 304.678 4.5409362 0.95696149 -170.42801 -169.47105 3.3391714 0 -10628.16 -10794.292 -10789.751 -305.47131 + 2 34.15349 311.21028 4.6382937 0.9544861 -170.14558 -169.1911 3.25367 0 -10628.467 -10794.404 -10789.766 -318.76873 + 3 51.665217 319.44283 4.7609921 0.9519482 -169.87321 -168.92126 3.1420353 0 -10628.766 -10794.545 -10789.784 -336.5052 + 4 70.038328 329.18599 4.9062046 0.94934821 -169.61529 -168.66594 3.0070837 0 -10629.053 -10794.712 -10789.806 -358.70074 + 5 88.743922 340.2199 5.0706544 0.94668697 -169.37336 -168.42667 2.8521374 0 -10629.326 -10794.901 -10789.83 -385.34191 + 6 106.66884 352.29871 5.2506777 0.94396585 -169.14843 -168.20446 2.6809583 0 -10629.585 -10795.108 -10789.857 -416.40137 + 7 124.39767 365.15522 5.4422918 0.94118664 -168.94159 -168.0004 2.4976729 0 -10629.827 -10795.33 -10789.888 -451.84095 + 8 142.3903 378.50608 5.6412736 0.93835162 -168.75364 -167.81529 2.3066899 0 -10630.053 -10795.562 -10789.921 -491.60675 + 9 159.79847 392.05743 5.8432436 0.93546349 -168.58491 -167.64945 2.1126114 0 -10630.263 -10795.8 -10789.956 -535.62553 + 10 177.34027 405.51042 6.0437477 0.9325254 -168.43613 -167.50361 1.9201417 0 -10630.455 -10796.038 -10789.994 -583.81036 +Loop time of 177.34 on 1 procs for 10 steps with 6 atoms + +Performance: 0.000 ns/day, 49261.193 hours/ns, 0.056 timesteps/s, 0.338 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.7731e-05 | 6.7731e-05 | 6.7731e-05 | 0.0 | 0.00 +Bond | 3.2954e-05 | 3.2954e-05 | 3.2954e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.9729e-05 | 1.9729e-05 | 1.9729e-05 | 0.0 | 0.00 +Output | 0.00025255 | 0.00025255 | 0.00025255 | 0.0 | 0.00 +Modify | 177.34 | 177.34 | 177.34 | 0.0 |100.00 +Other | | 2.243e-05 | | | 0.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 56 ave 56 max 56 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 12 ave 12 max 12 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 12 +Ave neighs/atom = 2 +Ave special neighs/atom = 1 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:04:02 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.plugin.2 b/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.plugin.2 new file mode 100644 index 0000000000..3ab99992bb --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.water.qmmm.plugin.2 @@ -0,0 +1,162 @@ +LAMMPS (8 Feb 2023) +# QMMM with NWChem + +units real +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.water.qmmm +Reading data file ... + orthogonal box = (-6.879301 -6.879301 -6.879301) to (6.879301 6.879301 6.879301) + 1 by 1 by 2 MPI processor grid + reading atoms ... + 6 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 2 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +3 atoms in group qm +group mm molecule 2 +3 atoms in group mm + +# remove bonds/angles between QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +Deleting bonds ... + 2 total bonds, 2 turned on, 0 turned off + 1 total angles, 1 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# QM O,H = types 1,2 +# MM O,H = types 3,4 +# QM O,H atoms do not LJ interact with each other +# only MM O atoms LJ interact with other b/c MM H is zero +# MM/QM O do LJ interact with each other, same as pair of MM O atoms +# MM O and QM H do LJ interact with each other with non-zero H epsilon = 0.044 +# geometric mixing for epsilon, arithmetic for sigma +# this is to provide stability for QM H atoms + +# mixing only for MM-O/QM-O and MM-O/QM-H + +pair_style hybrid/overlay lj/cut 6.0 coul/cut 6.0 +pair_coeff 1 1 lj/cut 0.0 3.165558 +pair_coeff 2 2 lj/cut 0.0 0.7 +pair_coeff 3 3 lj/cut 0.155394 3.165558 +pair_coeff 4 4 lj/cut 0.0 0.7 +pair_coeff 1 3 lj/cut 0.155394 3.165558 +pair_coeff 2 3 lj/cut 0.08268818537130924 1.932779 +pair_coeff * * coul/cut + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 0.1 + +fix 1 all nve + +fix 2 qm mdi/qmmm potential elements O H O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press +thermo 1 + +variable p equal extract_setting(world_size) + +mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" extra "template.water.nw water.nw log.water.pwdft.qmmm.plugin.$p" command "run 10" +run 10 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7 + ghost atom cutoff = 7 + binsize = 3.5, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair lj/cut, perpetual, skip from (2) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.453 | 7.453 | 7.453 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 4.4712151 0.95937448 -170.68507 -169.7257 3.3962859 0 -10627.88 -10794.209 -10789.738 -296.31485 + 1 15.528918 304.678 4.5409362 0.95696149 -170.42798 -169.47102 3.3391714 0 -10628.16 -10794.292 -10789.751 -305.47106 + 2 30.82596 311.2103 4.638294 0.9544861 -170.14543 -169.19094 3.25367 0 -10628.467 -10794.404 -10789.766 -318.76733 + 3 46.12067 319.44288 4.7609928 0.9519482 -169.8732 -168.92125 3.1420353 0 -10628.766 -10794.545 -10789.784 -336.50512 + 4 61.426937 329.18604 4.9062053 0.94934821 -169.61533 -168.66598 3.0070837 0 -10629.053 -10794.712 -10789.806 -358.70105 + 5 76.974028 340.21992 5.0706548 0.94668697 -169.3735 -168.42681 2.8521374 0 -10629.326 -10794.901 -10789.83 -385.34313 + 6 92.514159 352.2987 5.2506775 0.94396585 -169.1486 -168.20464 2.6809583 0 -10629.584 -10795.108 -10789.857 -416.4029 + 7 108.02602 365.15519 5.4422913 0.94118664 -168.94156 -168.00037 2.497673 0 -10629.827 -10795.33 -10789.888 -451.84068 + 8 123.53064 378.50604 5.641273 0.93835162 -168.75364 -167.81529 2.3066899 0 -10630.053 -10795.562 -10789.921 -491.60674 + 9 139.03936 392.05738 5.8432429 0.93546349 -168.58499 -167.64953 2.1126114 0 -10630.263 -10795.8 -10789.956 -535.62626 + 10 154.58942 405.51036 6.0437468 0.9325254 -168.43613 -167.50361 1.9201417 0 -10630.455 -10796.038 -10789.994 -583.81041 +Loop time of 154.589 on 2 procs for 10 steps with 6 atoms + +Performance: 0.001 ns/day, 42941.510 hours/ns, 0.065 timesteps/s, 0.388 atom-step/s +94.9% CPU use with 2 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.1041e-05 | 5.223e-05 | 5.342e-05 | 0.0 | 0.00 +Bond | 1.5014e-05 | 2.1316e-05 | 2.7617e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 8.387e-05 | 8.7597e-05 | 9.1324e-05 | 0.0 | 0.00 +Output | 0.00018411 | 0.00020226 | 0.0002204 | 0.0 | 0.00 +Modify | 154.59 | 154.59 | 154.59 | 0.0 |100.00 +Other | | 4.372e-05 | | | 0.00 + +Nlocal: 3 ave 4 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 42 ave 46 max 38 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 6 ave 9 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 12 +Ave neighs/atom = 2 +Ave special neighs/atom = 1 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:03:34 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.mpi.8 b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.mpi.8 new file mode 100644 index 0000000000..f5c44e8726 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.mpi.8 @@ -0,0 +1,1239 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:22:00 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + generating 1d pseudopotential file: ./C.psp + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 8.00000 norm=11.20054 corrected norm=8.00000 (error=3.20054) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 48 x 48 x 48 ( 24443 waves 3055 per task) + wavefnc cutoff = 10.000 fft = 48 x 48 x 48 ( 8635 waves 1082 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 48 x 48 x 48 ( 24443 waves 3056 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:22:00 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 2.212667000976e+01 -9.073869e-02 3.070996e-08 + 20 3.043497017603e+01 -1.156230e-01 3.079984e-08 + 30 -3.268576229723e+00 -8.019197e-01 1.544403e-03 + 40 -6.163954158559e+00 -2.156913e-01 1.343751e-03 + 50 -7.761069972067e+00 -6.910690e-02 9.971562e-04 + 60 -8.004618980049e+00 -2.445677e-04 2.207620e-06 + 70 -8.004884338953e+00 -3.872844e-07 5.817324e-09 + 80 -8.004884709510e+00 -5.000125e-10 2.370000e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:22:07 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -8.0048847095e+00 ( -1.60098e+00 /ion) + total orbital energy: -3.3307444815e+00 ( -8.32686e-01 /electron) + hartree energy : 1.1149923043e+01 ( 2.78748e+00 /electron) + exc-corr energy : -3.1592006040e+00 ( -7.89800e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.0257777697e+00 ( 1.50644e+00 /electron) + V_local (planewave) : -2.6995463905e+01 ( -6.74887e+00 /electron) + V_nl (planewave) : -5.7125528990e-01 ( -1.42814e-01 /electron) + V_Coul (planewave) : 2.2299846085e+01 ( 5.57496e+00 /electron) + V_xc (planewave) : -4.0896491410e+00 ( -1.02241e+00 /electron) + Viral Coefficient : -1.5527493062e+00 + + orbital energy: + -3.4457879e-01 ( -9.377eV) + -3.4457910e-01 ( -9.377eV) + -3.4460887e-01 ( -9.377eV) + -6.3160548e-01 ( -17.187eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000 0.0000 -0.0000 ) au +|mu| = 0.0000 au ( 0.0000 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -4.357 4.000 -0.357 + 2 H -0.911 1.000 0.089 + 3 H -0.911 1.000 0.089 + 4 H -0.911 1.000 0.089 + 5 H -0.911 1.000 0.089 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 0.118 -0.153 -4.322 + 2 H 1.000 -0.880 1.004 -1.035 + 3 H 1.000 -0.880 1.004 -1.035 + 4 H 1.000 -0.880 1.004 -1.035 + 5 H 1.000 -0.880 1.004 -1.035 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 2.988e-01 + main loop : 6.403e+00 + epilogue : 1.224e-02 + total : 6.714e+00 + cputime/step: 1.654e-02 ( 387 evaluations, 80 linesearches) + + Time spent doing total step percent + total time 6.720210e+00 1.736488e-02 100.00% + total FFT time 3.878963e+00 1.002316e-02 57.72% + lagrange multipliers 6.152792e-03 1.589869e-05 0.09% + local potentials 1.851190e-04 4.783437e-07 0.00% + non-local potentials 1.544448e-01 3.990820e-04 2.30% + ffm_dgemm 4.568343e-02 1.180450e-04 0.68% + fmf_dgemm 3.140507e-02 8.115006e-05 0.47% + m_diagonalize 1.843176e-03 4.762729e-06 0.03% + mmm_multiply 1.517620e-04 3.921499e-07 0.00% + SCVtrans 4.847780e-04 1.252656e-06 0.01% + + >>> job completed at Wed Mar 22 13:22:07 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:22:07 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 40.000 fft = 70 x 70 x 70 ( 69109 waves 8638 per task) + wavefnc cutoff = 20.000 fft = 70 x 70 x 70 ( 24443 waves 3058 per task) + + Ewald parameters: + energy cutoff = 40.000 fft = 70 x 70 x 70 ( 69109 waves 8639 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:22:07 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -8.100886401637e+00 -2.403715e-05 2.050736e-07 + 20 -8.100916832098e+00 -5.390028e-08 8.935025e-10 + 30 -8.100916942729e+00 -6.377725e-10 2.740636e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:22:14 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -8.1009169427e+00 ( -1.62018e+00 /ion) + total orbital energy: -3.3061482981e+00 ( -8.26537e-01 /electron) + hartree energy : 1.1275955423e+01 ( 2.81899e+00 /electron) + exc-corr energy : -3.1783710151e+00 ( -7.94593e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.2995969593e+00 ( 1.57490e+00 /electron) + V_local (planewave) : -2.7309842579e+01 ( -6.82746e+00 /electron) + V_nl (planewave) : -7.3359000842e-01 ( -1.83398e-01 /electron) + V_Coul (planewave) : 2.2551910846e+01 ( 5.63798e+00 /electron) + V_xc (planewave) : -4.1142235159e+00 ( -1.02856e+00 /electron) + Viral Coefficient : -1.5248190193e+00 + + orbital energy: + -3.4481163e-01 ( -9.383eV) + -3.4482376e-01 ( -9.383eV) + -3.4482376e-01 ( -9.383eV) + -6.1861499e-01 ( -16.834eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 -0.0000 ) +spin down = ( 0.0000 -0.0000 -0.0000 ) + total = ( 0.0000 -0.0000 -0.0000 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000 0.0000 0.0000 ) au +|mu| = 0.0000 au ( 0.0000 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -4.413 4.000 -0.413 + 2 H -0.897 1.000 0.103 + 3 H -0.897 1.000 0.103 + 4 H -0.897 1.000 0.103 + 5 H -0.897 1.000 0.103 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 0.005 -0.109 -4.310 + 2 H 1.000 -0.863 0.973 -1.007 + 3 H 1.000 -0.863 0.973 -1.007 + 4 H 1.000 -0.863 0.973 -1.007 + 5 H 1.000 -0.863 0.973 -1.007 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.326e-01 + main loop : 6.782e+00 + epilogue : 3.724e-02 + total : 7.252e+00 + cputime/step: 6.280e-02 ( 108 evaluations, 30 linesearches) + + Time spent doing total step percent + total time 1.399813e+01 1.296123e-01 100.00% + total FFT time 8.280919e+00 7.667518e-02 59.16% + lagrange multipliers 1.093935e-02 1.012903e-04 0.08% + local potentials 8.399840e-04 7.777630e-06 0.01% + non-local potentials 3.016410e-01 2.792972e-03 2.15% + ffm_dgemm 9.550159e-02 8.842740e-04 0.68% + fmf_dgemm 5.757758e-02 5.331258e-04 0.41% + m_diagonalize 2.503998e-03 2.318517e-05 0.02% + mmm_multiply 2.029370e-04 1.879046e-06 0.00% + SCVtrans 6.226800e-04 5.765556e-06 0.00% + + >>> job completed at Wed Mar 22 13:22:14 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:22:14 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08594 + APC u: 2 0.00683 + APC u: 3 0.01041 + APC u: 4 0.01015 + APC u: 5 0.01373 + - self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:22:15 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -8.182002552577e+00 -6.061960e-04 1.730027e-05 + 20 -8.182838159664e+00 -7.879714e-06 9.545575e-08 + 30 -8.182846891944e+00 -7.012609e-08 7.247563e-10 + 40 -8.182847052999e+00 -1.416657e-09 8.184430e-12 + 50 -8.182847053862e+00 -8.627232e-10 2.687794e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:22:33 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085935751 0.006829099 0.010413934 0.010145375 0.013730210 + + APC Point Charges: + -1.525526267 0.390010478 0.381021996 0.381739362 0.372754430 + + + total energy : -8.1828470539e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5638883941e+00 ( -1.14097e+00 /electron) + hartree energy : 1.1599523312e+01 ( 2.89988e+00 /electron) + exc-corr energy : -3.2070424736e+00 ( -8.01761e-01 /electron) + APC energy : -1.1547500130e-01 ( -2.30950e-02 /ion) + ion-ion energy : 5.5453335893e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.3978294148e+00 ( 1.59946e+00 /electron) + V_local (planewave) : -2.9282894508e+01 ( -7.32072e+00 /electron) + V_nl (planewave) : -7.2332420570e-01 ( -1.80831e-01 /electron) + V_Coul (planewave) : 2.3199046623e+01 ( 5.79976e+00 /electron) + V_xc (planewave) : -4.1545457187e+00 ( -1.03864e+00 /electron) + K.S. V_APC energy : -1.6032028190e+00 ( -3.20641e-01 /ion) + Viral Coefficient : -1.7133494969e+00 + + orbital energy: + -4.9914369e-01 ( -13.582eV) + -4.9954375e-01 ( -13.593eV) + -4.9994015e-01 ( -13.604eV) + -7.8331660e-01 ( -21.315eV) + +== Center of Charge == + +spin up = ( 0.0019 0.0019 0.0025 ) +spin down = ( 0.0019 0.0019 0.0025 ) + total = ( 0.0019 0.0019 0.0025 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0153 -0.0154 -0.0200 ) au +|mu| = 0.0295 au ( 0.0750 Debye ) + + + Ion Forces (au): + 1 C ( -0.00017 -0.00015 -0.00020 ) + 2 H ( -0.00045 0.01416 0.00973 ) + 3 H ( -0.00047 -0.01307 0.00829 ) + 4 H ( 0.01229 -0.00047 -0.00962 ) + 5 H ( -0.01120 -0.00048 -0.00820 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085935751 0.006829099 0.010413934 0.010145375 0.013730210 + + APC Point Charges: + -1.525526267 0.390010478 0.381021996 0.381739362 0.372754430 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.526 4.000 -1.526 + 2 H -0.610 1.000 0.390 + 3 H -0.619 1.000 0.381 + 4 H -0.618 1.000 0.382 + 5 H -0.627 1.000 0.373 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.892 4.158 -7.791 + 2 H 1.000 -0.930 1.102 -0.782 + 3 H 1.000 -0.950 1.144 -0.813 + 4 H 1.000 -0.948 1.140 -0.811 + 5 H 1.000 -0.968 1.182 -0.842 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 5.609e-01 + main loop : 1.800e+01 + epilogue : 1.055e-01 + total : 1.867e+01 + cputime/step: 1.242e-01 ( 145 evaluations, 41 linesearches) + + Time spent doing total step percent + total time 3.270758e+01 2.255695e-01 100.00% + total FFT time 1.689736e+01 1.165335e-01 51.66% + lagrange multipliers 1.969867e-02 1.358529e-04 0.06% + local potentials 7.676014e-02 5.293803e-04 0.23% + non-local potentials 6.861524e-01 4.732085e-03 2.10% + ffm_dgemm 2.318948e-01 1.599275e-03 0.71% + fmf_dgemm 1.241573e-01 8.562569e-04 0.38% + m_diagonalize 3.465406e-03 2.389935e-05 0.01% + mmm_multiply 2.889440e-04 1.992717e-06 0.00% + SCVtrans 8.250200e-04 5.689793e-06 0.00% + + >>> job completed at Wed Mar 22 13:22:33 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:22:33 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08592 + APC u: 2 0.00693 + APC u: 3 0.01045 + APC u: 4 0.01018 + APC u: 5 0.01396 + - self-consistent + + reading formatted psp filename: ./C.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( -0.00149 -0.00015 0.00097 ) - atomic mass = 12.000 + 2 H ( -0.00225 -1.67825 -1.18901 ) - atomic mass = 1.008 + 3 H ( 0.00499 1.68208 -1.18766 ) - atomic mass = 1.008 + 4 H ( -1.67785 0.00280 1.19195 ) - atomic mass = 1.008 + 5 H ( 1.67800 -0.00211 1.18471 ) - atomic mass = 1.008 + G.C. ( 0.00028 0.00087 0.00019 ) + C.O.M. ( -0.00093 0.00017 0.00072 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:22:33 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182830536518e+00 -2.197608e-07 2.256621e-09 + 20 -8.182830900682e+00 -4.328632e-09 9.765043e-11 + 30 -8.182830904722e+00 -8.535181e-10 2.468428e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:22:42 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085920346 0.006933668 0.010451605 0.010183254 0.013955978 + + APC Point Charges: + -1.526802283 0.389888597 0.380616017 0.381187413 0.375110256 + + + total energy : -8.1828309047e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5679465555e+00 ( -1.14199e+00 /electron) + hartree energy : 1.1610278762e+01 ( 2.90257e+00 /electron) + exc-corr energy : -3.2089794445e+00 ( -8.02245e-01 /electron) + APC energy : -1.1538521623e-01 ( -2.30770e-02 /ion) + ion-ion energy : 5.5582545959e+00 ( 1.11165e+00 /ion) + + kinetic (planewave) : 6.4047222364e+00 ( 1.60118e+00 /electron) + V_local (planewave) : -2.9310994972e+01 ( -7.32775e+00 /electron) + V_nl (planewave) : -7.2516607956e-01 ( -1.81292e-01 /electron) + V_Coul (planewave) : 2.3220557524e+01 ( 5.80514e+00 /electron) + V_xc (planewave) : -4.1570652645e+00 ( -1.03927e+00 /electron) + K.S. V_APC energy : -1.6044392132e+00 ( -3.20888e-01 /ion) + Viral Coefficient : -1.7132154037e+00 + + orbital energy: + -4.9948563e-01 ( -13.592eV) + -4.9986441e-01 ( -13.602eV) + -5.0066215e-01 ( -13.624eV) + -7.8396109e-01 ( -21.333eV) + +== Center of Charge == + +spin up = ( 0.0005 0.0022 0.0028 ) +spin down = ( 0.0005 0.0022 0.0028 ) + total = ( 0.0005 0.0022 0.0028 ) +ionic = ( -0.0004 0.0005 0.0005 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0068 -0.0137 -0.0188 ) au +|mu| = 0.0242 au ( 0.0616 Debye ) + + + Ion Forces (au): + 1 C ( -0.00101 0.00045 -0.00133 ) + 2 H ( 0.00006 0.01334 0.00924 ) + 3 H ( 0.00011 -0.01288 0.00824 ) + 4 H ( 0.01139 -0.00053 -0.00834 ) + 5 H ( -0.01054 -0.00039 -0.00781 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085920346 0.006933668 0.010451605 0.010183254 0.013955978 + + APC Point Charges: + -1.526802283 0.389888597 0.380616017 0.381187413 0.375110256 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.527 4.000 -1.527 + 2 H -0.610 1.000 0.390 + 3 H -0.619 1.000 0.381 + 4 H -0.619 1.000 0.381 + 5 H -0.625 1.000 0.375 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.884 4.140 -7.783 + 2 H 1.000 -0.932 1.105 -0.783 + 3 H 1.000 -0.948 1.142 -0.813 + 4 H 1.000 -0.954 1.152 -0.817 + 5 H 1.000 -0.961 1.166 -0.830 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.852e-01 + main loop : 8.737e+00 + epilogue : 7.831e-02 + total : 9.300e+00 + cputime/step: 1.213e-01 ( 72 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 4.202364e+01 5.836616e-01 100.00% + total FFT time 2.092312e+01 2.905989e-01 49.79% + lagrange multipliers 1.969867e-02 2.735926e-04 0.05% + local potentials 1.194018e-01 1.658359e-03 0.28% + non-local potentials 8.690730e-01 1.207046e-02 2.07% + ffm_dgemm 2.978448e-01 4.136734e-03 0.71% + fmf_dgemm 1.627067e-01 2.259815e-03 0.39% + m_diagonalize 4.032853e-03 5.601185e-05 0.01% + mmm_multiply 3.368130e-04 4.677958e-06 0.00% + SCVtrans 9.406600e-04 1.306472e-05 0.00% + + >>> job completed at Wed Mar 22 13:22:42 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:22:42 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08591 + APC u: 2 0.00704 + APC u: 3 0.01049 + APC u: 4 0.01022 + APC u: 5 0.01418 + - self-consistent + + reading formatted psp filename: ./C.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( -0.00295 -0.00026 0.00196 ) - atomic mass = 12.000 + 2 H ( -0.00451 -1.67463 -1.18884 ) - atomic mass = 1.008 + 3 H ( 0.00998 1.68228 -1.18614 ) - atomic mass = 1.008 + 4 H ( -1.67384 0.00559 1.19473 ) - atomic mass = 1.008 + 5 H ( 1.67415 -0.00423 1.18024 ) - atomic mass = 1.008 + G.C. ( 0.00057 0.00175 0.00039 ) + C.O.M. ( -0.00184 0.00037 0.00147 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:22:43 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182810981296e+00 -2.215203e-07 2.287391e-09 + 20 -8.182811349779e+00 -4.397116e-09 9.867630e-11 + 30 -8.182811353896e+00 -8.712249e-10 2.529314e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:22:52 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085906808 0.007038029 0.010488847 0.010220347 0.014180797 + + APC Point Charges: + -1.528276296 0.389813767 0.380247595 0.380646249 0.377568684 + + + total energy : -8.1828113539e+00 ( -1.63656e+00 /ion) + total orbital energy: -4.5719731943e+00 ( -1.14299e+00 /electron) + hartree energy : 1.1620965705e+01 ( 2.90524e+00 /electron) + exc-corr energy : -3.2109106077e+00 ( -8.02728e-01 /electron) + APC energy : -1.1531289664e-01 ( -2.30626e-02 /ion) + ion-ion energy : 5.5711220539e+00 ( 1.11422e+00 /ion) + + kinetic (planewave) : 6.4116085002e+00 ( 1.60290e+00 /electron) + V_local (planewave) : -2.9338922355e+01 ( -7.33473e+00 /electron) + V_nl (planewave) : -7.2701401240e-01 ( -1.81754e-01 /electron) + V_Coul (planewave) : 2.3241931410e+01 ( 5.81048e+00 /electron) + V_xc (planewave) : -4.1595767371e+00 ( -1.03989e+00 /electron) + K.S. V_APC energy : -1.6056522586e+00 ( -3.21130e-01 /ion) + Viral Coefficient : -1.7130774117e+00 + + orbital energy: + -4.9974205e-01 ( -13.599eV) + -5.0024034e-01 ( -13.612eV) + -5.0140335e-01 ( -13.644eV) + -7.8460085e-01 ( -21.350eV) + +== Center of Charge == + +spin up = ( -0.0010 0.0025 0.0032 ) +spin down = ( -0.0010 0.0025 0.0032 ) + total = ( -0.0010 0.0025 0.0032 ) +ionic = ( -0.0007 0.0010 0.0010 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0018 -0.0121 -0.0176 ) au +|mu| = 0.0214 au ( 0.0545 Debye ) + + + Ion Forces (au): + 1 C ( -0.00190 0.00106 -0.00250 ) + 2 H ( 0.00059 0.01253 0.00875 ) + 3 H ( 0.00070 -0.01270 0.00819 ) + 4 H ( 0.01051 -0.00059 -0.00703 ) + 5 H ( -0.00986 -0.00030 -0.00742 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085906808 0.007038029 0.010488847 0.010220347 0.014180797 + + APC Point Charges: + -1.528276296 0.389813767 0.380247595 0.380646249 0.377568684 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.528 4.000 -1.528 + 2 H -0.610 1.000 0.390 + 3 H -0.620 1.000 0.380 + 4 H -0.619 1.000 0.381 + 5 H -0.622 1.000 0.378 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.879 4.126 -7.775 + 2 H 1.000 -0.933 1.108 -0.785 + 3 H 1.000 -0.946 1.140 -0.814 + 4 H 1.000 -0.960 1.163 -0.823 + 5 H 1.000 -0.954 1.149 -0.818 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.858e-01 + main loop : 9.108e+00 + epilogue : 9.517e-02 + total : 9.689e+00 + cputime/step: 1.248e-01 ( 73 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 5.174306e+01 7.088090e-01 100.00% + total FFT time 2.516682e+01 3.447510e-01 48.64% + lagrange multipliers 1.969867e-02 2.698448e-04 0.04% + local potentials 1.599026e-01 2.190446e-03 0.31% + non-local potentials 1.062476e+00 1.455447e-02 2.05% + ffm_dgemm 3.694323e-01 5.060717e-03 0.71% + fmf_dgemm 2.000022e-01 2.739756e-03 0.39% + m_diagonalize 4.556421e-03 6.241673e-05 0.01% + mmm_multiply 3.813920e-04 5.224548e-06 0.00% + SCVtrans 1.060802e-03 1.453153e-05 0.00% + + >>> job completed at Wed Mar 22 13:22:52 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.plugin.8 b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.plugin.8 new file mode 100644 index 0000000000..d7af7a9ff4 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.pwdft.qmmm.plugin.8 @@ -0,0 +1,1238 @@ + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:29:39 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + generating random psi from scratch + Warning - Gram-Schmidt being performed on psi2 + - exact norm = 8.00000 norm=11.20054 corrected norm=8.00000 (error=3.20054) + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 20.000 fft = 48 x 48 x 48 ( 24443 waves 3055 per task) + wavefnc cutoff = 10.000 fft = 48 x 48 x 48 ( 8635 waves 1082 per task) + + Ewald parameters: + energy cutoff = 20.000 fft = 48 x 48 x 48 ( 24443 waves 3056 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:29:39 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 2.212667000976e+01 -9.073869e-02 3.070996e-08 + 20 3.043497017603e+01 -1.156230e-01 3.079984e-08 + 30 -3.268576229723e+00 -8.019197e-01 1.544403e-03 + 40 -6.163954158559e+00 -2.156913e-01 1.343751e-03 + 50 -7.761069972067e+00 -6.910690e-02 9.971562e-04 + 60 -8.004618980049e+00 -2.445677e-04 2.207620e-06 + 70 -8.004884338953e+00 -3.872844e-07 5.817324e-09 + 80 -8.004884709510e+00 -5.000125e-10 2.370000e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:29:46 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -8.0048847095e+00 ( -1.60098e+00 /ion) + total orbital energy: -3.3307444815e+00 ( -8.32686e-01 /electron) + hartree energy : 1.1149923043e+01 ( 2.78748e+00 /electron) + exc-corr energy : -3.1592006040e+00 ( -7.89800e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.0257777697e+00 ( 1.50644e+00 /electron) + V_local (planewave) : -2.6995463905e+01 ( -6.74887e+00 /electron) + V_nl (planewave) : -5.7125528990e-01 ( -1.42814e-01 /electron) + V_Coul (planewave) : 2.2299846085e+01 ( 5.57496e+00 /electron) + V_xc (planewave) : -4.0896491410e+00 ( -1.02241e+00 /electron) + Viral Coefficient : -1.5527493062e+00 + + orbital energy: + -3.4457879e-01 ( -9.377eV) + -3.4457910e-01 ( -9.377eV) + -3.4460887e-01 ( -9.377eV) + -6.3160548e-01 ( -17.187eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 0.0000 ) +spin down = ( 0.0000 -0.0000 0.0000 ) + total = ( 0.0000 -0.0000 0.0000 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000 0.0000 -0.0000 ) au +|mu| = 0.0000 au ( 0.0000 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -4.357 4.000 -0.357 + 2 H -0.911 1.000 0.089 + 3 H -0.911 1.000 0.089 + 4 H -0.911 1.000 0.089 + 5 H -0.911 1.000 0.089 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 0.118 -0.153 -4.322 + 2 H 1.000 -0.880 1.004 -1.035 + 3 H 1.000 -0.880 1.004 -1.035 + 4 H 1.000 -0.880 1.004 -1.035 + 5 H 1.000 -0.880 1.004 -1.035 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 1.758e-01 + main loop : 6.764e+00 + epilogue : 1.571e-02 + total : 6.955e+00 + cputime/step: 1.748e-02 ( 387 evaluations, 80 linesearches) + + Time spent doing total step percent + total time 7.012158e+00 1.811927e-02 100.00% + total FFT time 3.804680e+00 9.831214e-03 54.26% + lagrange multipliers 5.167837e-03 1.335358e-05 0.07% + local potentials 2.635560e-04 6.810233e-07 0.00% + non-local potentials 1.484669e-01 3.836354e-04 2.12% + ffm_dgemm 3.174551e-02 8.202974e-05 0.45% + fmf_dgemm 6.780997e-02 1.752196e-04 0.97% + m_diagonalize 1.872389e-03 4.838214e-06 0.03% + mmm_multiply 1.975720e-04 5.105220e-07 0.00% + SCVtrans 6.013160e-04 1.553788e-06 0.01% + + >>> job completed at Wed Mar 22 13:29:46 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:29:46 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 40.000 fft = 70 x 70 x 70 ( 69109 waves 8638 per task) + wavefnc cutoff = 20.000 fft = 70 x 70 x 70 ( 24443 waves 3058 per task) + + Ewald parameters: + energy cutoff = 40.000 fft = 70 x 70 x 70 ( 69109 waves 8639 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:29:46 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -8.100886401637e+00 -2.403715e-05 2.050736e-07 + 20 -8.100916832098e+00 -5.390028e-08 8.935025e-10 + 30 -8.100916942729e+00 -6.377725e-10 2.740636e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:29:54 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + total energy : -8.1009169427e+00 ( -1.62018e+00 /ion) + total orbital energy: -3.3061482981e+00 ( -8.26537e-01 /electron) + hartree energy : 1.1275955423e+01 ( 2.81899e+00 /electron) + exc-corr energy : -3.1783710151e+00 ( -7.94593e-01 /electron) + ion-ion energy : 5.5453342775e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.2995969593e+00 ( 1.57490e+00 /electron) + V_local (planewave) : -2.7309842579e+01 ( -6.82746e+00 /electron) + V_nl (planewave) : -7.3359000842e-01 ( -1.83398e-01 /electron) + V_Coul (planewave) : 2.2551910846e+01 ( 5.63798e+00 /electron) + V_xc (planewave) : -4.1142235159e+00 ( -1.02856e+00 /electron) + Viral Coefficient : -1.5248190193e+00 + + orbital energy: + -3.4481163e-01 ( -9.383eV) + -3.4482376e-01 ( -9.383eV) + -3.4482376e-01 ( -9.383eV) + -6.1861499e-01 ( -16.834eV) + +== Center of Charge == + +spin up = ( 0.0000 -0.0000 -0.0000 ) +spin down = ( 0.0000 -0.0000 -0.0000 ) + total = ( 0.0000 -0.0000 -0.0000 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0000 0.0000 0.0000 ) au +|mu| = 0.0000 au ( 0.0000 Debye ) + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - not self-consistent + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -4.413 4.000 -0.413 + 2 H -0.897 1.000 0.103 + 3 H -0.897 1.000 0.103 + 4 H -0.897 1.000 0.103 + 5 H -0.897 1.000 0.103 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 0.005 -0.109 -4.310 + 2 H 1.000 -0.863 0.973 -1.007 + 3 H 1.000 -0.863 0.973 -1.007 + 4 H 1.000 -0.863 0.973 -1.007 + 5 H 1.000 -0.863 0.973 -1.007 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.141e-01 + main loop : 7.141e+00 + epilogue : 5.415e-02 + total : 7.609e+00 + cputime/step: 6.612e-02 ( 108 evaluations, 30 linesearches) + + Time spent doing total step percent + total time 1.462769e+01 1.354415e-01 100.00% + total FFT time 8.054527e+00 7.457895e-02 55.06% + lagrange multipliers 1.094073e-02 1.013031e-04 0.07% + local potentials 1.842256e-03 1.705793e-05 0.01% + non-local potentials 3.042916e-01 2.817515e-03 2.08% + ffm_dgemm 6.520903e-02 6.037873e-04 0.45% + fmf_dgemm 1.620837e-01 1.500775e-03 1.11% + m_diagonalize 2.612238e-03 2.418739e-05 0.02% + mmm_multiply 2.652770e-04 2.456269e-06 0.00% + SCVtrans 7.770950e-04 7.195324e-06 0.01% + + >>> job completed at Wed Mar 22 13:29:54 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:29:54 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08594 + APC u: 2 0.00683 + APC u: 3 0.01041 + APC u: 4 0.01015 + APC u: 5 0.01373 + - self-consistent + + writing formatted psp filename: ./C.vpp + + writing formatted psp filename: ./H.vpp + psi grids are being converted: + -----------------------------: + converting .... psi:1 spin:1 + converting .... psi:2 spin:1 + converting .... psi:3 spin:1 + converting .... psi:4 spin:1 + + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( 0.00000 0.00000 0.00000 ) - atomic mass = 12.000 + 2 H ( 0.00000 -1.68186 -1.18920 ) - atomic mass = 1.008 + 3 H ( 0.00000 1.68186 -1.18920 ) - atomic mass = 1.008 + 4 H ( -1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + 5 H ( 1.68186 0.00000 1.18920 ) - atomic mass = 1.008 + G.C. ( 0.00000 0.00000 0.00000 ) + C.O.M. ( 0.00000 0.00000 0.00000 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:29:54 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + - 15 steepest descent iterations performed + 10 -8.182002552580e+00 -6.061960e-04 1.730027e-05 + 20 -8.182838159662e+00 -7.879711e-06 9.545575e-08 + 30 -8.182846891946e+00 -7.013153e-08 7.247563e-10 + 40 -8.182847052998e+00 -1.414195e-09 8.198303e-12 + 50 -8.182847053858e+00 -8.599947e-10 2.632630e-12 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:30:14 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085935751 0.006829099 0.010413934 0.010145375 0.013730210 + + APC Point Charges: + -1.525526135 0.390010439 0.381021964 0.381739329 0.372754403 + + + total energy : -8.1828470539e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5638880791e+00 ( -1.14097e+00 /electron) + hartree energy : 1.1599523650e+01 ( 2.89988e+00 /electron) + exc-corr energy : -3.2070425516e+00 ( -8.01761e-01 /electron) + APC energy : -1.1547499126e-01 ( -2.30950e-02 /ion) + ion-ion energy : 5.5453335893e+00 ( 1.10907e+00 /ion) + + kinetic (planewave) : 6.3978296529e+00 ( 1.59946e+00 /electron) + V_local (planewave) : -2.9282894985e+01 ( -7.32072e+00 /electron) + V_nl (planewave) : -7.2332422699e-01 ( -1.80831e-01 /electron) + V_Coul (planewave) : 2.3199047300e+01 ( 5.79976e+00 /electron) + V_xc (planewave) : -4.1545458200e+00 ( -1.03864e+00 /electron) + K.S. V_APC energy : -1.6032028089e+00 ( -3.20641e-01 /ion) + Viral Coefficient : -1.7133494211e+00 + + orbital energy: + -4.9914365e-01 ( -13.582eV) + -4.9954371e-01 ( -13.593eV) + -4.9994012e-01 ( -13.604eV) + -7.8331656e-01 ( -21.315eV) + +== Center of Charge == + +spin up = ( 0.0019 0.0019 0.0025 ) +spin down = ( 0.0019 0.0019 0.0025 ) + total = ( 0.0019 0.0019 0.0025 ) +ionic = ( 0.0000 0.0000 0.0000 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0153 -0.0154 -0.0200 ) au +|mu| = 0.0295 au ( 0.0750 Debye ) + + + Ion Forces (au): + 1 C ( -0.00017 -0.00015 -0.00020 ) + 2 H ( -0.00045 0.01416 0.00973 ) + 3 H ( -0.00047 -0.01307 0.00829 ) + 4 H ( 0.01229 -0.00047 -0.00962 ) + 5 H ( -0.01120 -0.00048 -0.00820 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085935751 0.006829099 0.010413934 0.010145375 0.013730210 + + APC Point Charges: + -1.525526135 0.390010439 0.381021964 0.381739329 0.372754403 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.526 4.000 -1.526 + 2 H -0.610 1.000 0.390 + 3 H -0.619 1.000 0.381 + 4 H -0.618 1.000 0.382 + 5 H -0.627 1.000 0.373 + Total Q -8.000 8.000 0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.892 4.158 -7.791 + 2 H 1.000 -0.930 1.102 -0.782 + 3 H 1.000 -0.950 1.144 -0.813 + 4 H 1.000 -0.948 1.140 -0.811 + 5 H 1.000 -0.968 1.182 -0.842 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 5.277e-01 + main loop : 2.014e+01 + epilogue : 1.113e-01 + total : 2.078e+01 + cputime/step: 1.379e-01 ( 146 evaluations, 41 linesearches) + + Time spent doing total step percent + total time 3.540977e+01 2.425326e-01 100.00% + total FFT time 1.589810e+01 1.088911e-01 44.90% + lagrange multipliers 2.325128e-02 1.592553e-04 0.07% + local potentials 2.356402e-01 1.613974e-03 0.67% + non-local potentials 7.225650e-01 4.949076e-03 2.04% + ffm_dgemm 1.613235e-01 1.104956e-03 0.46% + fmf_dgemm 4.167923e-01 2.854742e-03 1.18% + m_diagonalize 3.687637e-03 2.525779e-05 0.01% + mmm_multiply 3.791810e-04 2.597130e-06 0.00% + SCVtrans 1.029224e-03 7.049479e-06 0.00% + + >>> job completed at Wed Mar 22 13:30:14 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:30:14 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08592 + APC u: 2 0.00693 + APC u: 3 0.01045 + APC u: 4 0.01018 + APC u: 5 0.01396 + - self-consistent + + reading formatted psp filename: ./C.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( -0.00149 -0.00015 0.00097 ) - atomic mass = 12.000 + 2 H ( -0.00225 -1.67825 -1.18901 ) - atomic mass = 1.008 + 3 H ( 0.00499 1.68208 -1.18766 ) - atomic mass = 1.008 + 4 H ( -1.67785 0.00280 1.19195 ) - atomic mass = 1.008 + 5 H ( 1.67800 -0.00211 1.18471 ) - atomic mass = 1.008 + G.C. ( 0.00028 0.00087 0.00019 ) + C.O.M. ( -0.00093 0.00017 0.00072 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:30:15 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182830536518e+00 -2.197736e-07 2.256651e-09 + 20 -8.182830900676e+00 -4.318915e-09 9.765466e-11 + 30 -8.182830904722e+00 -8.524523e-10 2.468493e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:30:24 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085920346 0.006933668 0.010451605 0.010183254 0.013955978 + + APC Point Charges: + -1.526802274 0.389888594 0.380616014 0.381187411 0.375110254 + + + total energy : -8.1828309047e+00 ( -1.63657e+00 /ion) + total orbital energy: -4.5679465528e+00 ( -1.14199e+00 /electron) + hartree energy : 1.1610278766e+01 ( 2.90257e+00 /electron) + exc-corr energy : -3.2089794457e+00 ( -8.02245e-01 /electron) + APC energy : -1.1538521550e-01 ( -2.30770e-02 /ion) + ion-ion energy : 5.5582545966e+00 ( 1.11165e+00 /ion) + + kinetic (planewave) : 6.4047222399e+00 ( 1.60118e+00 /electron) + V_local (planewave) : -2.9310994978e+01 ( -7.32775e+00 /electron) + V_nl (planewave) : -7.2516608071e-01 ( -1.81292e-01 /electron) + V_Coul (planewave) : 2.3220557532e+01 ( 5.80514e+00 /electron) + V_xc (planewave) : -4.1570652661e+00 ( -1.03927e+00 /electron) + K.S. V_APC energy : -1.6044392126e+00 ( -3.20888e-01 /ion) + Viral Coefficient : -1.7132154029e+00 + + orbital energy: + -4.9948563e-01 ( -13.592eV) + -4.9986441e-01 ( -13.602eV) + -5.0066215e-01 ( -13.624eV) + -7.8396109e-01 ( -21.333eV) + +== Center of Charge == + +spin up = ( 0.0005 0.0022 0.0028 ) +spin down = ( 0.0005 0.0022 0.0028 ) + total = ( 0.0005 0.0022 0.0028 ) +ionic = ( -0.0004 0.0005 0.0005 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0068 -0.0137 -0.0188 ) au +|mu| = 0.0242 au ( 0.0616 Debye ) + + + Ion Forces (au): + 1 C ( -0.00101 0.00045 -0.00133 ) + 2 H ( 0.00006 0.01334 0.00924 ) + 3 H ( 0.00011 -0.01288 0.00824 ) + 4 H ( 0.01139 -0.00053 -0.00834 ) + 5 H ( -0.01054 -0.00039 -0.00781 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085920346 0.006933668 0.010451605 0.010183254 0.013955978 + + APC Point Charges: + -1.526802274 0.389888594 0.380616014 0.381187411 0.375110254 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.527 4.000 -1.527 + 2 H -0.610 1.000 0.390 + 3 H -0.619 1.000 0.381 + 4 H -0.619 1.000 0.381 + 5 H -0.625 1.000 0.375 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.884 4.140 -7.783 + 2 H 1.000 -0.932 1.105 -0.783 + 3 H 1.000 -0.948 1.142 -0.813 + 4 H 1.000 -0.954 1.152 -0.817 + 5 H 1.000 -0.961 1.166 -0.830 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.790e-01 + main loop : 8.877e+00 + epilogue : 1.043e-01 + total : 9.460e+00 + cputime/step: 1.233e-01 ( 72 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 4.489523e+01 6.235449e-01 100.00% + total FFT time 1.937127e+01 2.690455e-01 43.15% + lagrange multipliers 2.325128e-02 3.229344e-04 0.05% + local potentials 3.358577e-01 4.664690e-03 0.75% + non-local potentials 9.084824e-01 1.261781e-02 2.02% + ffm_dgemm 2.030486e-01 2.820120e-03 0.45% + fmf_dgemm 5.348666e-01 7.428703e-03 1.19% + m_diagonalize 4.256079e-03 5.911221e-05 0.01% + mmm_multiply 4.308740e-04 5.984361e-06 0.00% + SCVtrans 1.153347e-03 1.601871e-05 0.00% + + >>> job completed at Wed Mar 22 13:30:24 2023 <<< + ***************************************************** + * * + * PWDFT PSPW Calculation * + * * + * [ (Grassmann/Stiefel manifold implementation) ] * + * [ C++ implementation ] * + * * + * version #7.00 02/27/21 * + * * + * This code was developed by Eric J. Bylaska, * + * Abhishek Bagusetty, David H. Bross, ... * + * * + ***************************************************** + >>> job started at Wed Mar 22 13:30:24 2023 <<< + + psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps + + + + initializing nwpw_APC object + ---------------------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + APC u: 1 0.08591 + APC u: 2 0.00704 + APC u: 3 0.01049 + APC u: 4 0.01022 + APC u: 5 0.01418 + - self-consistent + + reading formatted psp filename: ./C.vpp + + reading formatted psp filename: ./H.vpp + input psi exists, reading from file: ./nwchemex.movecs + + ============== summary of input ================== + + input psi filename: ./nwchemex.movecs + + number of processors used: 8 + processor grid : 8 x1 + parallel mapping : 2d-hcurve + parallel mapping : balanced + + options: + boundary conditions = periodic + electron spin = restricted + exchange-correlation = PBE96 (White and Bird) parameterization + + elements involved in the cluster: + 1: C valence charge = 4.0 lmax =2 + comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp + pseudopotential type = 0 + highest angular component = 2 + local potential used = 2 + number of non-local projections = 4 + cutoff = 0.800 0.850 0.850 + 2: H valence charge = 1.0 lmax =1 + comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp + pseudopotential type = 0 + highest angular component = 1 + local potential used = 1 + number of non-local projections = 1 + cutoff = 0.800 0.800 + + total charge = 0.000 + + atom composition: + C : 1 H : 4 + + initial ion positions (au): + 1 C ( -0.00295 -0.00026 0.00196 ) - atomic mass = 12.000 + 2 H ( -0.00451 -1.67463 -1.18884 ) - atomic mass = 1.008 + 3 H ( 0.00998 1.68228 -1.18614 ) - atomic mass = 1.008 + 4 H ( -1.67384 0.00559 1.19473 ) - atomic mass = 1.008 + 5 H ( 1.67415 -0.00423 1.18024 ) - atomic mass = 1.008 + G.C. ( 0.00057 0.00175 0.00039 ) + C.O.M. ( -0.00184 0.00037 0.00147 ) + + real space Electric field: + Electric Field (au) = ( 0.00000 0.00000 0.00000 ) + Center (au) = ( 0.00000 0.00000 0.00000 ) + + + number of electrons: spin up = 4 ( 4 per task) down = 4 ( 4 per task) + + supercell: + volume = 11427.15 + lattice: a1 = < 22.524 0.000 0.000 > + a2 = < 0.000 22.524 0.000 > + a3 = < 0.000 0.000 22.524 > + reciprocal: b1 = < 0.279 0.000 0.000 > + b2 = < 0.000 0.279 0.000 > + b3 = < 0.000 0.000 0.279 > + lattice: a = 22.524 b = 22.524 c = 22.524 + alpha = 90.000 beta = 90.000 gamma = 90.000 + density cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + wavefnc cutoff = 30.000 fft = 80 x 80 x 80 ( 44864 waves 5608 per task) + + Ewald parameters: + energy cutoff = 60.000 fft = 80 x 80 x 80 ( 126944 waves 15868 per task) + Ewald summation: cut radius = 7.170 and 1 + Mandelung Wigner-Seitz = 1.76011888 (alpha = 2.83729748 rs = 13.97278811) + + technical parameters: + fixed step: time step = 5.80 ficticious mass = 400000.00 + tolerance = 1.000e-09 (energy) 1.000e+00 (density) 1.000e-04 (ion) + max iterations = 1000 ( 10 inner 100 outer) + minimizer = Grassmann conjugate gradient + + + + ============ Grassmann conjugate gradient iteration ============ + >>> iteration started at Wed Mar 22 13:30:24 2023 <<< + iter. Energy DeltaE DeltaRho + ---------------------------------------------------------------- + 10 -8.182810981303e+00 -2.215175e-07 2.287391e-09 + 20 -8.182811349783e+00 -4.390625e-09 9.867638e-11 + 30 -8.182811353905e+00 -8.746959e-10 2.529312e-11 + *** tolerance ok. iteration terminated + >>> iteration ended at Wed Mar 22 13:30:33 2023 <<< + + ============== energy results (Molecule object) ============== + + + number of electrons: spin up= 4.00000 down= 4.00000 (real space) + + + APC Potential: + 0.085906808 0.007038029 0.010488847 0.010220347 0.014180797 + + APC Point Charges: + -1.528276296 0.389813767 0.380247595 0.380646249 0.377568684 + + + total energy : -8.1828113539e+00 ( -1.63656e+00 /ion) + total orbital energy: -4.5719731947e+00 ( -1.14299e+00 /electron) + hartree energy : 1.1620965706e+01 ( 2.90524e+00 /electron) + exc-corr energy : -3.2109106079e+00 ( -8.02728e-01 /electron) + APC energy : -1.1531289663e-01 ( -2.30626e-02 /ion) + ion-ion energy : 5.5711220553e+00 ( 1.11422e+00 /ion) + + kinetic (planewave) : 6.4116085011e+00 ( 1.60290e+00 /electron) + V_local (planewave) : -2.9338922358e+01 ( -7.33473e+00 /electron) + V_nl (planewave) : -7.2701401263e-01 ( -1.81754e-01 /electron) + V_Coul (planewave) : 2.3241931412e+01 ( 5.81048e+00 /electron) + V_xc (planewave) : -4.1595767374e+00 ( -1.03989e+00 /electron) + K.S. V_APC energy : -1.6056522587e+00 ( -3.21130e-01 /ion) + Viral Coefficient : -1.7130774117e+00 + + orbital energy: + -4.9974205e-01 ( -13.599eV) + -5.0024034e-01 ( -13.612eV) + -5.0140335e-01 ( -13.644eV) + -7.8460085e-01 ( -21.350eV) + +== Center of Charge == + +spin up = ( -0.0010 0.0025 0.0032 ) +spin down = ( -0.0010 0.0025 0.0032 ) + total = ( -0.0010 0.0025 0.0032 ) +ionic = ( -0.0007 0.0010 0.0010 ) + +== Molecular Dipole wrt Center of Mass == + +mu = ( 0.0018 -0.0121 -0.0176 ) au +|mu| = 0.0214 au ( 0.0545 Debye ) + + + Ion Forces (au): + 1 C ( -0.00190 0.00106 -0.00250 ) + 2 H ( 0.00059 0.01253 0.00875 ) + 3 H ( 0.00070 -0.01270 0.00819 ) + 4 H ( 0.01051 -0.00059 -0.00703 ) + 5 H ( -0.00986 -0.00030 -0.00742 ) + + + +************************************************************* +** ** +** PSPW Atomic Point Charge (APC) Analysis ** +** ** +** Point charge analysis based on paper by P.E. Blochl ** +** (J. Chem. Phys. vol 103, page 7422, 1995) ** +** ** +************************************************************* + + nwpw_APC object + --------------- + nga = 3 ngs = 15 + Gc = 2.50000 + APC gamma: 0 0.60000 + APC gamma: 1 0.90000 + APC gamma: 2 1.35000 + - self-consistent + + APC Potential: + 0.085906808 0.007038029 0.010488847 0.010220347 0.014180797 + + APC Point Charges: + -1.528276296 0.389813767 0.380247595 0.380646249 0.377568684 + + + charge analysis on each atom + ---------------------------- + + no atom Qelc Qion Qtotal + ----- ---- ------- ------- ------- + 1 C -5.528 4.000 -1.528 + 2 H -0.610 1.000 0.390 + 3 H -0.620 1.000 0.380 + 4 H -0.619 1.000 0.381 + 5 H -0.622 1.000 0.378 + Total Q -8.000 8.000 -0.000 + + + Gaussian coefficients of model density + -------------------------------------- + + no atom g=0.000 g=0.600 g=0.900 g=1.350 + ----- ---- ------- ------- ------- ------- + 1 C 4.000 -1.879 4.126 -7.775 + 2 H 1.000 -0.933 1.108 -0.785 + 3 H 1.000 -0.946 1.140 -0.814 + 4 H 1.000 -0.960 1.163 -0.823 + 5 H 1.000 -0.954 1.149 -0.818 + + + output psi to filename: ./nwchemex.movecs + + ----------------- + cputime in seconds + prologue : 4.447e-01 + main loop : 8.586e+00 + epilogue : 1.234e-01 + total : 9.154e+00 + cputime/step: 1.176e-01 ( 73 evaluations, 23 linesearches) + + Time spent doing total step percent + total time 5.438367e+01 7.449818e-01 100.00% + total FFT time 2.273538e+01 3.114436e-01 41.81% + lagrange multipliers 2.325128e-02 3.185107e-04 0.04% + local potentials 4.297434e-01 5.886895e-03 0.79% + non-local potentials 1.094960e+00 1.499946e-02 2.01% + ffm_dgemm 2.412862e-01 3.305291e-03 0.44% + fmf_dgemm 6.432003e-01 8.810963e-03 1.18% + m_diagonalize 4.840937e-03 6.631421e-05 0.01% + mmm_multiply 4.780550e-04 6.548699e-06 0.00% + SCVtrans 1.267429e-03 1.736204e-05 0.00% + + >>> job completed at Wed Mar 22 13:30:33 2023 <<< diff --git a/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.mpi.1 b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.mpi.1 new file mode 100644 index 0000000000..3ac0d0ff64 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.mpi.1 @@ -0,0 +1,166 @@ +LAMMPS (8 Feb 2023) +# QMMM for SiO2 zeolite with one methane molecule + +units metal +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.zeolite +Reading data file ... + orthogonal box = (-5.9266 -5.9266 -5.9266) to (5.9926 5.9926 5.9926) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 77 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 6 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# MM atoms are Si,O +# QM atoms are C,H + +group mm type 1 2 +72 atoms in group mm +group qm type 3 4 +5 atoms in group qm + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# MM Si,O = types 1,2 +# QM C,H = types 3,4 +# MM Si,O atoms do not LJ interact with each other (just via Buckingham) +# QM C,H atoms do not LJ interact with each other +# MM Si,O and QM C,H do LJ interact with each other + +pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5 + +pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553 +pair_coeff 2 2 buck 659.595398 0.38609055 26.836679 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 + +pair_coeff 1 3 lj/cut 0.09087 3.613 +pair_coeff 1 4 lj/cut 0.0344258 3.238 +pair_coeff 2 3 lj/cut 0.1419429 3.1 +pair_coeff 2 4 lj/cut 0.035857762359063315 1.932779 + +pair_coeff 3 3 lj/cut 0.0 3.4 +pair_coeff 4 4 lj/cut 0.0 2.65 +pair_coeff * * coul/cut + +bond_style harmonic +bond_coeff 1 29.40 1.09 + +angle_style harmonic +angle_coeff 1 0.172325 109.5 + +# remove bonds/angles in QM methane molecule + +delete_bonds qm multi remove special +System init for delete_bonds ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.5 + ghost atom cutoff = 8.5 + binsize = 4.25, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair buck, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 0 total bonds, 0 turned on, 0 turned off + 0 total angles, 0 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +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 + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 458732 + +# QMMM dynamics with small timestep +# dynamic or frozen zeolite + +#fix 1 all nve +fix 1 qm nve + +fix 2 qm mdi/qmmm potential elements Si O C H +fix_modify 2 energy yes + +timestep 0.0001 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press +thermo 1 + +run 2 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 9.773 | 9.773 | 9.773 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 2.9471313 -106.25003 -1065.0366 -1171.2866 0 0 -198.982 -1370.2686 -1367.3215 -636.5915 + 1 9.3150131 299.91213 2.9462681 -106.24961 -1065.1058 -1171.3554 0 0 -198.9099 -1370.2653 -1367.3191 -659.4799 + 2 19.034541 299.81516 2.9453155 -106.24919 -1065.1818 -1171.431 0 0 -198.83143 -1370.2624 -1367.3171 -684.54277 +Loop time of 19.0346 on 1 procs for 2 steps with 77 atoms + +Performance: 0.001 ns/day, 26436.900 hours/ns, 0.105 timesteps/s, 8.091 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00047343 | 0.00047343 | 0.00047343 | 0.0 | 0.00 +Bond | 3.757e-06 | 3.757e-06 | 3.757e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.6917e-05 | 1.6917e-05 | 1.6917e-05 | 0.0 | 0.00 +Output | 6.2975e-05 | 6.2975e-05 | 6.2975e-05 | 0.0 | 0.00 +Modify | 19.034 | 19.034 | 19.034 | 0.0 |100.00 +Other | | 1.37e-05 | | | 0.00 + +Nlocal: 77 ave 77 max 77 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1066 ave 1066 max 1066 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3146 ave 3146 max 3146 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3146 +Ave neighs/atom = 40.857143 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:51 diff --git a/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.plugin.8 b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.plugin.8 new file mode 100644 index 0000000000..45404344b6 --- /dev/null +++ b/examples/QUANTUM/NWChem/log.22Mar23.zeolite.qmmm.plugin.8 @@ -0,0 +1,169 @@ +LAMMPS (8 Feb 2023) +# QMMM for SiO2 zeolite with one methane molecule + +units metal +atom_style full + +bond_style harmonic +angle_style harmonic + +read_data data.zeolite +Reading data file ... + orthogonal box = (-5.9266 -5.9266 -5.9266) to (5.9926 5.9926 5.9926) + 2 by 2 by 2 MPI processor grid + reading atoms ... + 77 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 6 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.005 seconds + +# MM atoms are Si,O +# QM atoms are C,H + +group mm type 1 2 +72 atoms in group mm +group qm type 3 4 +5 atoms in group qm + +# pair style must define stand-alone short-range Coulombics +# must specify mixing explicitly b/c hybrid/overlay +# MM Si,O = types 1,2 +# QM C,H = types 3,4 +# MM Si,O atoms do not LJ interact with each other (just via Buckingham) +# QM C,H atoms do not LJ interact with each other +# MM Si,O and QM C,H do LJ interact with each other + +pair_style hybrid/overlay buck 6.5 lj/cut 6.5 coul/cut 6.5 + +pair_coeff 1 1 buck 3150.462646 0.35032282 626.7519553 +pair_coeff 2 2 buck 659.595398 0.38609055 26.836679 +pair_coeff 1 2 buck 27029.419922 0.19385082 148.099091 + +pair_coeff 1 3 lj/cut 0.09087 3.613 +pair_coeff 1 4 lj/cut 0.0344258 3.238 +pair_coeff 2 3 lj/cut 0.1419429 3.1 +pair_coeff 2 4 lj/cut 0.035857762359063315 1.932779 # same as water + +pair_coeff 3 3 lj/cut 0.0 3.4 +pair_coeff 4 4 lj/cut 0.0 2.65 +pair_coeff * * coul/cut + +bond_style harmonic +bond_coeff 1 29.40 1.09 + +angle_style harmonic +angle_coeff 1 0.172325 109.5 + +# remove bonds/angles in QM methane molecule + +delete_bonds qm multi remove special +System init for delete_bonds ... +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.5 + ghost atom cutoff = 8.5 + binsize = 4.25, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair buck, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 0 total bonds, 0 turned on, 0 turned off + 0 total angles, 0 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +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 + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + +neighbor 1.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 458732 + +# QMMM dynamics with small timestep +# dynamic or frozen zeolite + +#fix 1 all nve +fix 1 qm nve + +fix 2 qm mdi/qmmm potential elements Si O C H +fix_modify 2 energy yes + +timestep 0.0001 + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press +thermo 1 + +variable p equal extract_setting(world_size) + +mdi plugin nwchem_mdi mdi "-role ENGINE -name NWChem -method LINK" extra "template.methane.nw methane.nw log.zeolite.pwdft.qmmm.plugin.$p" command "run 2" +run 2 +Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule +Per MPI rank memory allocation (min/avg/max) = 9.612 | 9.612 | 9.612 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 2.9471313 -106.25003 -1065.0366 -1171.2866 0 0 -198.982 -1370.2686 -1367.3215 -636.59012 + 1 9.4846618 299.91213 2.9462681 -106.24961 -1065.1058 -1171.3554 0 0 -198.9099 -1370.2653 -1367.3191 -659.4798 + 2 18.971154 299.81516 2.9453155 -106.24919 -1065.1818 -1171.431 0 0 -198.83143 -1370.2624 -1367.3171 -684.54277 +Loop time of 18.9712 on 8 procs for 2 steps with 77 atoms + +Performance: 0.001 ns/day, 26348.886 hours/ns, 0.105 timesteps/s, 8.118 atom-step/s +97.2% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.8009e-05 | 7.1162e-05 | 0.00014671 | 0.0 | 0.00 +Bond | 2.484e-06 | 2.9337e-06 | 3.884e-06 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 7.6395e-05 | 0.00015395 | 0.00018947 | 0.0 | 0.00 +Output | 8.145e-05 | 8.6522e-05 | 0.00010329 | 0.0 | 0.00 +Modify | 18.971 | 18.971 | 18.971 | 0.0 |100.00 +Other | | 4.276e-05 | | | 0.00 + +Nlocal: 9.625 ave 20 max 3 min +Histogram: 1 2 1 0 1 2 0 0 0 1 +Nghost: 426.375 ave 434 max 415 min +Histogram: 1 0 0 0 3 0 0 2 1 1 +Neighs: 393.25 ave 941 max 132 min +Histogram: 2 2 0 1 2 0 0 0 0 1 + +Total # of neighbors = 3146 +Ave neighs/atom = 40.857143 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:54 diff --git a/examples/QUANTUM/NWChem/nwchem_mdi.py b/examples/QUANTUM/NWChem/nwchem_mdi.py new file mode 100644 index 0000000000..170a15c732 --- /dev/null +++ b/examples/QUANTUM/NWChem/nwchem_mdi.py @@ -0,0 +1,666 @@ +# MDI wrapper on NWChem PWDFT code + +# native PWDFT units are Bohr and Hartree +# but box and atom coord inputs in *.nw file are in Angstroms + +import sys,os,time +from ctypes import * + +import numpy as np +from mpi4py import MPI +import mdi as mdi + +# -------------------------------------------- + +ELEMENTS = [ + 'H' , 'He', 'Li', 'Be', 'B' , 'C' , 'N' , 'O' , 'F' , 'Ne', + 'Na', 'Mg', 'Al', 'Si', 'P' , 'S' , 'Cl', 'Ar', 'K' , 'Ca', + 'Sc', 'Ti', 'V' , 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', + 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y' , 'Zr', + 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', + 'Sb', 'Te', 'I' , 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', + 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', + 'Lu', 'Hf', 'Ta', 'W' , 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', + 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', + 'Pa', 'U' , 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', + 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', + 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og', +] + +# atomic_number_to_symbol converts atomic number to element symbol + +atomic_number_to_symbol = {} +for i,symbol in enumerate(ELEMENTS): + atomic_number_to_symbol[i+1] = symbol + +# -------------------------------------------- +# global data +# -------------------------------------------- + +world = 0 +me = nprocs = 0 + +if MPI._sizeof(MPI.Comm) == sizeof(c_int): + MPI_Comm = c_int +else: + MPI_Comm = c_void_p + +exitflag = False + +AIMD = 0 +QMMM = 1 +mode = AIMD + +# NWChem PWDFT library + +libname = "libpwdft.so" +libpwdft = None + +# QM inputs + +nw_template = "" +nw_infile = "" +nw_outfile = "" + +flag_qm_natoms = flag_mm_natoms = 0 +flag_box = flag_box_displ = 0 +flag_qm_elements = 0 +flag_qm_coords = flag_qm_potential = 0 +flag_mm_elements = 0 +flag_mm_coords = flag_mm_charges = 0 + +box = np.empty(9) +box_displ = np.empty(3) + +qm_natoms = 0 +qm_elements = None +qm_coords = None +qm_potential = None + +mm_natoms = 0 +mm_coords = None +mm_charges = None +mm_elements = None + +# QM outputs + +qm_pe = 0.0 +qm_stress = np.empty(9) +qm_forces = None +qm_charges = None + +mm_forces = None + +# -------------------------------------------- +# print error message and halt +# -------------------------------------------- + +def error(txt,mpiexists=1): + if me == 0: print("ERROR:",txt) + if mpiexists: world.Abort() + sys.exit() + +# -------------------------------------------- +# process non-MDI options to PWDFT +# if this script is executed independently: +# args = command-line args +# if this script is invoked as a plugin library: +# args = passed via MDI +# -------------------------------------------- + +def options(other_options): + global nw_template,nw_infile,nw_outfile + if len(other_options) != 3: + error("Invalid args to NWChem wrapper: template_file infile outfile") + nw_template = other_options[0] + nw_infile = other_options[1] + nw_outfile = other_options[2] + +# -------------------------------------------- +# operate as an engine +# -------------------------------------------- + +def mdi_engine(other_options): + global world,me,nprocs,MPI_Comm,libpwdft + + # get the MPI intra-communicator for this engine + + world = mdi.MDI_MPI_get_world_comm() + me = world.Get_rank() + nprocs = world.Get_size() + + # process non-MDI command line args + + options(other_options) + + # confirm PWDFT is being run as an engine + + role = mdi.MDI_Get_Role() + if not role == mdi.MDI_ENGINE: + error("Must run NWChem as an MDI engine") + + # supported MDI commands + + mdi.MDI_Register_Node("@DEFAULT") + mdi.MDI_Register_Command("@DEFAULT","EXIT") + + # driver --> engine + + mdi.MDI_Register_Command("@DEFAULT",">NATOMS") + mdi.MDI_Register_Command("@DEFAULT",">CELL") + mdi.MDI_Register_Command("@DEFAULT",">CELL_DISPL") + mdi.MDI_Register_Command("@DEFAULT",">ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">COORDS") + mdi.MDI_Register_Command("@DEFAULT",">POTENTIAL_AT_NUCLEI") + mdi.MDI_Register_Command("@DEFAULT",">NLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE_ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">CLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE") + + # engine --> driver + + mdi.MDI_Register_Command("@DEFAULT","LATTICE_FORCES") + #mdi.MDI_Register_Command("@DEFAULT","NATOMS": + receive_qm_natoms(mdicomm) + + elif command == ">CELL": + receive_box(mdicomm) + + elif command == ">CELL_DISPL": + receive_box_displ(mdicomm) + + elif command == ">ELEMENTS": + receive_qm_elements(mdicomm) + + elif command == ">COORDS": + receive_qm_coords(mdicomm) + + elif command == ">POTENTIAL_AT_NUCLEI": + receive_qm_potential(mdicomm) + + elif command == ">NLATTICE": + receive_mm_natoms(mdicomm) + + elif command == ">LATTICE_ELEMENTS": + receive_mm_elements(mdicomm) + + elif command == ">CLATTICE": + receive_mm_coords(mdicomm) + + elif command == ">LATTICE": + receive_mm_charges(mdicomm) + + # MDI commands which retreive quantum results + # each may also trigger the quantum calculation + + elif command == "CELL data") + world.Bcast(box,root=0) + +# -------------------------------------------- +# receive simulation box displacement vector from driver +# -------------------------------------------- + +def receive_box_displ(mdicomm): + global flag_box_displ + flag_box_displ = 1 + + ierr = mdi.MDI_Recv(3,mdi.MDI_DOUBLE,mdicomm,buf=box_displ) + if ierr: error("MDI: >CELL_DISPL data") + world.Bcast(box_displ,root=0) + +# -------------------------------------------- +# receive QM atom coords from driver +# -------------------------------------------- + +def receive_qm_coords(mdicomm): + global flag_qm_coords + flag_qm_coords = 1 + + if not qm_natoms: error("Cannot MDI >COORDS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(3*qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_coords) + if ierr: error("MDI: >COORDS data") + world.Bcast(qm_coords,root=0) + +# -------------------------------------------- +# receive Coulomb potential at QM nuclei from driver +# -------------------------------------------- + +def receive_qm_potential(mdicomm): + global flag_qm_potential + flag_qm_potential = 1 + + if not qm_natoms: error("Cannot MDI >POTENTIAL_AT_NUCLEI if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_potential) + if ierr: error("MDI: >POTENTIAL_AT_NUCLEI data") + world.Bcast(qm_potential,root=0) + +# -------------------------------------------- +# receive QM atomic numbers from driver +# -------------------------------------------- + +def receive_qm_elements(mdicomm): + global flag_qm_elements + flag_qm_elements = 1 + + if not qm_natoms: error("Cannot MDI >ELEMENTS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_INT,mdicomm,buf=qm_elements) + if ierr: error("MDI: >ELEMENTS data") + world.Bcast(qm_elements,root=0) + +# -------------------------------------------- +# receive count of MM atoms from driver +# -------------------------------------------- + +def receive_mm_natoms(mdicomm): + global flag_mm_natoms,mm_natoms + flag_mm_natoms = 1 + + mm_natoms = mdi.MDI_Recv(1,mdi.MDI_INT,mdicomm) + mm_natoms = world.bcast(mm_natoms,root=0) + allocate("mm") + +# -------------------------------------------- +# receive MM atomic numbers from driver +# -------------------------------------------- + +def receive_mm_elements(mdicomm): + global flag_mm_elements + flag_mm_elements = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE_ELEMENTS if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_INT,mdicomm,buf=mm_elements) + if ierr: error("MDI: >LATTICE_ELEMENTS data") + world.Bcast(mm_elements,root=0) + +# -------------------------------------------- +# receive MM atom coords from driver +# -------------------------------------------- + +def receive_mm_coords(mdicomm): + global flag_mm_coords + flag_mm_coords = 1 + + if not mm_natoms: error("Cannot MDI >CLATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(3*mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_coords) + if ierr: error("MDI: >CLATTICE data") + world.Bcast(mm_coords,root=0) + +# -------------------------------------------- +# receive charge on MM atoms from driver +# -------------------------------------------- + +def receive_mm_charges(mdicomm): + global flag_mm_charges + flag_mm_charges = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_charges) + if ierr: error("MDI: >LATTICE data") + world.Bcast(mm_charges,root=0) + +# -------------------------------------------- +# allocate persistent data for QM or MM atoms +# called when qm_natoms or mm_natoms is reset by MDI driver +# -------------------------------------------- + +def allocate(which): + global qm_elements,qm_coords,qm_potential,qm_forces,qm_charges + global mm_elements,mm_coords,mm_charges,mm_forces + + if which == "qm": + n = qm_natoms + qm_elements = np.empty(n,dtype=np.int32) + qm_coords = np.empty((n,3)) + qm_potential = np.empty(n) + qm_forces = np.empty((n,3)) + qm_charges = np.empty(n) + + if which == "mm": + n = mm_natoms + mm_elements = np.empty(n,dtype=np.int32) + mm_coords = np.empty((n,3)) + mm_charges = np.empty(n) + mm_forces = np.empty((n,3)) + +# -------------------------------------------- +# perform a quantum calculation via NWChem PWDFT +# -------------------------------------------- + +def evaluate(): + global mode + global flag_qm_natoms,flag_mm_natoms + global flag_box,flag_box_displ + global flag_qm_elements,flag_qm_coords,flag_qm_potential + global flag_mm_elements,flag_mm_coords,flag_mm_charges + global qm_pe,qm_stress,qm_forces,qm_charges + global mm_forces + global dm_previous + + # just return if the QM system was already evaluated + # happens when multiple results are requested by driver + + any_flag = flag_qm_natoms + flag_mm_natoms + flag_box + flag_box_displ + \ + flag_qm_elements + flag_qm_coords + flag_qm_potential + \ + flag_mm_elements + flag_mm_coords + flag_mm_charges + if not any_flag: return + + # if any of these MDI commands received from LAMMPS, + # treat it as a brand new system + + new_system = 0 + if flag_qm_natoms or flag_mm_natoms: new_system = 1 + if flag_qm_elements or flag_mm_elements: new_system = 1 + if new_system: + if flag_mm_natoms or flag_qm_potential: mode = QMMM + else: mode = AIMD + + # if new system, error check that all needed MDI calls have been made + + if new_system: + if not flag_qm_natoms: error("QM atom count not specified") + if not flag_qm_elements or not flag_qm_coords: + error("QM atom properties not fully specified") + if mode == QMMM and not flag_qm_potential: + error("QM atom properties not fully specified") + + # setup new system within PWDFT + # remove nwchemex.movecs file if it exists + + if new_system: + if me == 0: + if os.path.exists("nwchemex.movecs"): os.remove("nwchemex.movecs") + pwdft_initialize() + + # QMMM with QM and MM atoms + + world_ptr = MPI._addressof(world) + c_world = MPI_Comm.from_address(world_ptr) + c_qm_pe = c_double(qm_pe) + c_nw_outfile = nw_outfile.encode() + + if mode == QMMM: + #print("QMMM minimizer") + #print("COORDS",qm_coords) + #print("POTENTIAL",qm_potential) + time1 = time.time() + nwerr = libpwdft.\ + c_lammps_pspw_qmmm_minimizer_filename(c_world,qm_coords,qm_potential, + qm_forces,qm_charges,byref(c_qm_pe), + False,True,c_nw_outfile) + # NOTE: check nwerr return? + qm_pe = c_qm_pe.value + time2 = time.time() + if me == 0: print("Time for PWDFT qmmm:",time2-time1) + #print("PE",qm_pe) + #print("FORCE",qm_forces) + #print("CHARGES",qm_charges) + + # AIMD with only QM atoms + + elif mode == AIMD: + #print("AIMD minimizer") + #print("COORDS",qm_coords) + time1 = time.time() + nwerr = libpwdft.\ + c_lammps_pspw_aimd_minimizer_filename(c_world,qm_coords,qm_forces, + byref(c_qm_pe),c_nw_outfile) + # NOTE: check nwerr return? + qm_pe = c_qm_pe.value + time2 = time.time() + if me == 0: print("Time for PWDFT aimd:",time2-time1) + #print("PE",qm_pe) + #print("FORCE",qm_forces) + + # clear flags for all MDI commands for next QM evaluation + + flag_qm_natoms = flag_mm_natoms = 0 + flag_box = flag_box_displ = 0 + flag_qm_elements = 0 + flag_qm_coords = flag_qm_potential = 0 + flag_mm_elements = 0 + flag_mm_coords = flag_mm_charges = 0 + +# -------------------------------------------- +# load PWDFT library +# set ctypes signatures for 3 function calls to PWDFT lib +# -------------------------------------------- + +def pwdft_load(): + global libpwdft + + libpwdft = CDLL(libname,RTLD_GLOBAL) + + libpwdft.c_lammps_pspw_input_filename.restype = None + libpwdft.c_lammps_pspw_input_filename.argtypes = \ + [MPI_Comm, c_char_p, c_char_p] + + nparray = np.ctypeslib.ndpointer(dtype=np.float64,ndim=2,flags="C_CONTIGUOUS") + npvector = np.ctypeslib.ndpointer(dtype=np.float64,ndim=1,flags="C_CONTIGUOUS") + + libpwdft.c_lammps_pspw_qmmm_minimizer_filename.restype = c_int + libpwdft.c_lammps_pspw_qmmm_minimizer_filename.argtypes = \ + [MPI_Comm, nparray, npvector, nparray, npvector, POINTER(c_double), + c_bool, c_bool, c_char_p] + + libpwdft.c_lammps_pspw_aimd_minimizer_filename.restype = c_int + libpwdft.c_lammps_pspw_aimd_minimizer_filename.argtypes = \ + [MPI_Comm, nparray, nparray, POINTER(c_double), c_char_p] + +# -------------------------------------------- +# create PWDFT input file with box and list of atoms +# invoke PWDFT function to read it +# -------------------------------------------- + +def pwdft_initialize(): + + # PWDFT input file: + # box, qm_coords must be converted to Angstroms + + bohr_to_angstrom = mdi.MDI_Conversion_factor("bohr","angstrom") + + box_A = box * bohr_to_angstrom + qm_coords_A = qm_coords * bohr_to_angstrom + + # proc 0 reads template file, writes PWDFT input file + + if me == 0: + lines = open(nw_template,'r').readlines() + + fp = open(nw_infile,'w') + + for line in lines: + word = line.strip() + if word == "GEOMINSERT": + print("geometry noautosym noautoz nocenter",file=fp); + print("system crystal cartesian",file=fp) + print("lattice_vectors",file=fp) + print("%20.16g %20.16g %20.16g" % (box_A[0],box_A[1],box_A[2]),file=fp) + print("%20.16g %20.16g %20.16g" % (box_A[3],box_A[4],box_A[5]),file=fp) + print("%20.16g %20.16g %20.16g" % (box_A[6],box_A[7],box_A[8]),file=fp) + print("end\n",file=fp) + + for i in range(qm_natoms): + symbol = atomic_number_to_symbol[qm_elements[i]] + print("%s %20.16g %20.16g %20.16g" % + (symbol,qm_coords_A[i][0],qm_coords_A[i][1],qm_coords_A[i][2]), + file=fp) + print("end\n",file=fp) + + else: print(line,file=fp,end="") + + fp.close() + + # all procs call pspw_input_filename() which processes input file + # performs initial QM calculation within PWDFT + + world_ptr = MPI._addressof(world) + c_world = MPI_Comm.from_address(world_ptr) + infile = nw_infile.encode() + outfile = nw_outfile.encode() + + #print("INPUT filename") + time1 = time.time() + nwerr = libpwdft.c_lammps_pspw_input_filename(c_world,infile,outfile) + time2 = time.time() + if me == 0: print("Time for PWDFT setup:",time2-time1) + +# -------------------------------------------- +# function called by MDI driver +# only when it invokes pyscf_mdi.py as a plugin +# -------------------------------------------- + +def MDI_Plugin_init_nwchem_mdi(plugin_state): + + # other_options = all non-MDI args + # -mdi arg is processed and stripped internally by MDI + + other_options = [] + + mdi.MDI_Set_plugin_state(plugin_state) + narg = mdi.MDI_Plugin_get_argc() + + for iarg in range(narg): + arg = mdi.MDI_Plugin_get_arg(iarg) + other_options.append(arg) + + # start running as an MDI engine + + mdi_engine(other_options) + +# -------------------------------------------- +# main program +# invoked when MDI driver and pyscf_mdi.py +# are run as independent executables +# -------------------------------------------- + +if __name__== "__main__": + + # mdi_option = single arg in quotes that follows -mdi + # other_options = all non-MDI args + + mdi_option = "" + other_options = [] + + narg = len(sys.argv) + args = sys.argv + + iarg = 1 + while iarg < narg: + arg = args[iarg] + if arg == "-mdi" or arg == "--mdi": + if narg > iarg+1: mdi_option = sys.argv[iarg+1] + else: error("NWChem -mdi argument not provided",0) + iarg += 1 + else: other_options.append(arg) + iarg += 1 + + if not mdi_option: error("NWChem -mdi option not provided",0) + + # call MDI_Init with just -mdi option + + mdi.MDI_Init(mdi_option) + + # start running as an MDI engine + + mdi_engine(other_options) diff --git a/examples/QUANTUM/NWChem/template.methane.nw b/examples/QUANTUM/NWChem/template.methane.nw new file mode 100644 index 0000000000..5cd863593b --- /dev/null +++ b/examples/QUANTUM/NWChem/template.methane.nw @@ -0,0 +1,17 @@ +Title "LAMMPS wrapping of PWDFT" + +memory 1900 mb + +echo + +GEOMINSERT + +nwpw + xc pbe + cutoff 30.0 + 2d-hcurve + tolerances 1.0e-9 1.0-9 + apc on +end + +task pspw gradient diff --git a/examples/QUANTUM/NWChem/template.w.nw b/examples/QUANTUM/NWChem/template.w.nw new file mode 100644 index 0000000000..f0a9359bff --- /dev/null +++ b/examples/QUANTUM/NWChem/template.w.nw @@ -0,0 +1,19 @@ +Title "LAMMPS wrapping of PWDFT" + +memory 1900 mb + +echo + +GEOMINSERT + +nwpw + 2d-hcurve + initialize_wavefunction on + cutoff 10.0 + xc pbe + ewald_rcut 3.0 + ewald_ncut 8 + time_step 0.1 +end + +task pspw gradient diff --git a/examples/QUANTUM/NWChem/template.water.nw b/examples/QUANTUM/NWChem/template.water.nw new file mode 100644 index 0000000000..5cd863593b --- /dev/null +++ b/examples/QUANTUM/NWChem/template.water.nw @@ -0,0 +1,17 @@ +Title "LAMMPS wrapping of PWDFT" + +memory 1900 mb + +echo + +GEOMINSERT + +nwpw + xc pbe + cutoff 30.0 + 2d-hcurve + tolerances 1.0e-9 1.0-9 + apc on +end + +task pspw gradient diff --git a/examples/QUANTUM/PySCF/README b/examples/QUANTUM/PySCF/README new file mode 100644 index 0000000000..5578ea8ae0 --- /dev/null +++ b/examples/QUANTUM/PySCF/README @@ -0,0 +1,218 @@ +# Test runs with copuling of LAMMPS and PySCF + +Step 0: What PySCF currently supports +Step 1: Build LAMMPS +Step 2: Install or download/build MDI code coupling package +Step 3: Download/build PySCF +Step 4: Perform test runs in any of 3 modes + +--------------------------------- +--------------------------------- + +Step 0: What PySCF currently supports + +PySCF can be used with fix mdi/qmmm for QM/MM simulations, but not +with fix mdi/qm to perform QM calculations of an entire system. For +QM/MM it can use the direct mode of fix mdi/qmmm, but not the +potential mode. PySCF can calculate a QM energy and QM forces on each +atom, but it cannot compute a QM stress tensor. + +PySCF does not support MPI parallelism, so run it on a single MPI task. +But it does support multi-threading via OpenMP. By default it will use +all the threads available on your compute node. Depending on the size +of the problem and your hardware, it may be faster to run on fewer threads. +Thus for a production run it is a good idea to do some short runs first +with different thread counts to test performance. + +For example, these commands will set the OpenMP thread count (to 4) +before performing a run. Unsetting the environment variable will +revert to the default (use all available threads). + +bash: +% export OMP_NUM_THREADS=4 +% unset OMP_NUM_THREADS + +(t)csh: +% setenv OMP_NUM_THREADS 4 +% unsetenv OMP_NUM_THREADS + +All the example log files in this directory were run with OMP_NUM_THREADS = 1 + +--------------------------------- +--------------------------------- + +Step 1: Build LAMMPS + +The MDI, molecule, and kspace packages are needed. Copy the final +LAMMPS executable into the examples/QUANTUM/PySCF directory. + +Traditional make: + +% cd ~/lammps/lib/mdi +% python Install.py -m mpi +% cd ~/lammps/src +% make yes-mdi yes-molecule yes-kspace +% make -j mpi +% cp lmp_mpi ~/lammps/examples/QUANTUM/PySCF + +CMake: + +% cd ~/lammps +% mkdir build; cd build +% cmake -DPKG_MDI=yes -DPKG_MOLECULE=yes -DPKG_KSPACE=yes ../cmake +% make -j +% cp lmp ~/lammps/examples/QUANTUM/PySCF/lmp_mpi + +--------------------------------- +--------------------------------- + +Step 2: Install or download/build MDI code coupling package + +To simply use the MDI python module for the example scripts in this +dir, you only need to install the MDI python module in your +environment. Alternatively, you can download/build MDI itself, which +will include its documentation and examples (as well as libraries and +Python interface). + +NOTE: It should be fine to leave off the version number for the python +module installs, to just grab the latest MDI version. 1.4.16 is the +version of MDI LAMMPS is currently using. + +(option 1) Install MDI python module via pip: + +% pip install 'pymdi>=1.4.14' + +(option 2) Install MDI python module via conda: + +% conda install -c conda-forge pymdi=1.4.16 + +(option 3) Download/build MDI code coupling package + +(a) clone the MDI Git repo + +% git clone https://github.com/MolSSI-MDI/MDI_Library.git mdi + +(b) build MDI + +% cd mdi +% mkdir build; cd build +% cmake .. +% make -j + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that +Python can find MDI: + +For bash: + +% export PYTHONPATH="${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% hash -r + +For (t)csh: + +% setenv PYTHONPATH "${HOME}/mdi/build/MDI_Library:${PYTHONPATH}" +% rehash + +--------------------------------- +--------------------------------- + +Step 3: Download/build PySCF + +NOTE: As of March 2023, this PySCF repo is a fork of the main PySCF +repo. This fork has some additional features. It will be merged into +the main PySCF repo at some point in the future. This doc page will +be updated when that happens. + +This section describes building PySCF from source code. +See https://pyscf.org/install.html for other options. + +(a) clone the PySCF Git repo + +% git clone https://github.com/MoleOrbitalHybridAnalyst/pyscf.git pyscf + +(option 1) build using Python + +(b) create and install a wheel file + +% cd pyscf +% python -m pip install --user --upgrade pip +% python -m pip install --user build wheel +% python -m build -n --wheel -o . +% python -m pip install --user pyscf-2.*.whl + +(c) no setting of envionment variables needed + +(d) Check import of 4 Python modules which the script that wraps PySCF +will need: + +% python -i +>>> import numpy as np +>>> from mpi4py import MPI +>>> import mdi +>>> import pyscf + +(option 2) build using CMake and use in place + +(b) build PySCF + +NOTE: you will also need numpy, scipy, h5py in your python + +% cd pyscf/pyscf/lib +% mkdir build; cd build +% cmake .. +% make -j + +(c) Add a line like this to your ~/.bashrc or ~/.cshrc file so that +Python can find PySCF where you compiled it: + +For bash: + +% export PYTHONPATH="${HOME}/pyscf:${PYTHONPATH}" +% hash -r + +For (t)csh: + +% setenv PYTHONPATH "${HOME}/pyscf:${PYTHONPATH}" +% rehash + +(d) Check import of 4 Python modules which the script that wraps PySCF +will need: + +% python -i +>>> import numpy as np +>>> from mpi4py import MPI +>>> import mdi +>>> import pyscf + +--------------------------------- +--------------------------------- + +Step 4: Perform test runs in any of 3 modes + +These tests are in lammps/examples/QUANTUM/PySCF + +in.water = QMMM of two-water system, 1 QM + 1 MM +in.mixture = QMMM of mixture, QM small molecule in MM water + +** run LAMMPS-only versions of mixture problem + +lmp_mpi -log log.mixture.mm.1 -in in.mixture.mm + +** run LAMMPS and PySCF with TCP/IP, 1 proc each + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.water.qmmm.tcp.1 -in in.water.qmmm & +python pyscf_mdi.py -mdi "-name PYSCF -role ENGINE -method TCP -port 8021 -hostname localhost" + +lmp_mpi -mdi "-name LMP -role DRIVER -method TCP -port 8021" -log log.mixture.qmmm.tcp.1 -in in.mixture.qmmm & +python pyscf_mdi.py -mdi "-name PYSCF -role ENGINE -method TCP -port 8021 -hostname localhost" + +** run LAMMPS and PySCF with MPI, 1 proc each + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.water.qmmm.mpi.1 -in in.water.qmmm : -np 1 python pyscf_mdi.py -mdi "-name PYSCF -role ENGINE -method MPI" -pbc no + +mpirun -np 1 lmp_mpi -mdi "-name LMP -role DRIVER -method MPI" -log log.mixture.qmmm.mpi.1 -in in.mixture.qmmm : -np 1 python pyscf_mdi.py -mdi "-name PYSCF -role ENGINE -method MPI" -pbc no + +** run PySCF as plugin MDI engine, 1 proc + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/PySCF" -log log.water.qmmm.plugin.1 -in in.water.qmmm.plugin + +lmp_mpi -mdi "-name LMP -role DRIVER -method LINK -plugin_path ${HOME}/lammps/examples/QUANTUM/PySCF" -log log.mixture.qmmm.plugin.1 -in in.mixture.qmmm.plugin diff --git a/examples/QUANTUM/PySCF/data.mixture b/examples/QUANTUM/PySCF/data.mixture new file mode 100644 index 0000000000..31172933b8 --- /dev/null +++ b/examples/QUANTUM/PySCF/data.mixture @@ -0,0 +1,9308 @@ +LAMMPS data file via write_data, version 29 Sep 2021, timestep = 100 + +3081 atoms +7 atom types +2055 bonds +4 bond types +1033 angles +4 angle types + +0 31.35187685 xlo xhi +0 31.35187685 ylo yhi +0 31.35187685 zlo zhi + +Masses + +1 14.007 +2 1.008 +3 12.011 +4 1.008 +5 35.45 +6 15.999 +7 1.008 + +Pair Coeffs # lj/cut/coul/long + +1 0.07 3.52796 +2 0.012 1.55016 +3 0.078 3.65268 +4 0.024 2.38761 +5 0.343 3.40323 +6 0.155425 3.16549 +7 0 0 + +Bond Coeffs # harmonic + +1 529.581 1.012 +2 500 1.04 +3 500 1.11 +4 500 1.78 + +Angle Coeffs # harmonic + +1 37.95 113.24 +2 40 108.31 +3 40 109.45 +4 40 109.45 + +Atoms # full + +11 1 7 0.41 30.415798350937745 5.779843377185297 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b/examples/QUANTUM/PySCF/data.water new file mode 100644 index 0000000000..01b2df64e6 --- /dev/null +++ b/examples/QUANTUM/PySCF/data.water @@ -0,0 +1,51 @@ +LAMMPS data file via write_data, version 29 Sep 2021, timestep = 100000 + +6 atoms +2 atom types +4 bonds +1 bond types +2 angles +1 angle types + +0 31.35187685 xlo xhi +0 31.35187685 ylo yhi +0 31.35187685 zlo zhi + +Masses + +1 16 +2 1.008 + +Pair Coeffs # lj/cut/coul/long + +1 0.155425 3.16549 +2 0 0 + +Bond Coeffs # harmonic + +1 529.581 1.012 + +Angle Coeffs # harmonic + +1 37.95 113.24 + +Atoms + +1 1 1 -0.82 1.5026689324077283 5.863928543354579 3.792611836941212 +2 1 2 0.41 0.949608563235617 6.67792878850468 4.024506527262098 +3 1 2 0.41 2.542061320328983 6.034841727577386 3.822920239902413 +4 2 1 -0.82 7.984023446667837 11.359952374736203 6.435736949920884 +5 2 2 0.41 8.817227182546942 11.213723954966298 5.880386471510548 +6 2 2 0.41 7.933347339276622 12.376737335657605 6.56734173868257 + +Bonds + +1 1 1 2 +2 1 1 3 +3 1 4 5 +4 1 4 6 + +Angles + +1 1 2 1 3 +2 1 5 4 6 diff --git a/examples/QUANTUM/PySCF/in.mixture.mm b/examples/QUANTUM/PySCF/in.mixture.mm new file mode 100644 index 0000000000..fd9e3ce633 --- /dev/null +++ b/examples/QUANTUM/PySCF/in.mixture.mm @@ -0,0 +1,31 @@ +# mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# MM dynamics + +timestep 0.01 + +fix 1 all nve + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + pe etotal press + +thermo 10 +run 20 diff --git a/examples/QUANTUM/PySCF/in.mixture.qmmm b/examples/QUANTUM/PySCF/in.mixture.qmmm new file mode 100644 index 0000000000..006008e30c --- /dev/null +++ b/examples/QUANTUM/PySCF/in.mixture.qmmm @@ -0,0 +1,46 @@ +# QMMM with PySCF - mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture + +# QM atoms are IDs 1 to 9 +# MM atoms are remaining atoms + +group qm id 1:9 +group mm subtract all qm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +set group qm charge 0.0 + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# QMMM dynamics + +timestep 0.01 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements N H C H Cl O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press + +thermo 1 +run 2 diff --git a/examples/QUANTUM/PySCF/in.mixture.qmmm.plugin b/examples/QUANTUM/PySCF/in.mixture.qmmm.plugin new file mode 100644 index 0000000000..f6a490c37a --- /dev/null +++ b/examples/QUANTUM/PySCF/in.mixture.qmmm.plugin @@ -0,0 +1,48 @@ +# QMMM with PySCF - mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture + +# QM atoms are IDs 1 to 9 +# MM atoms are remaining atoms + +group qm id 1:9 +group mm subtract all qm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +set group qm charge 0.0 + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# QMMM dynamics + +timestep 0.01 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements N H C H Cl O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press + +thermo 1 + +mdi plugin pyscf_mdi mdi "-role ENGINE -name PySCF -method LINK" & + extra "-pbc no" command "run 2" diff --git a/examples/QUANTUM/PySCF/in.water.qmmm b/examples/QUANTUM/PySCF/in.water.qmmm new file mode 100644 index 0000000000..15fa30223f --- /dev/null +++ b/examples/QUANTUM/PySCF/in.water.qmmm @@ -0,0 +1,48 @@ +# QMMM with PySCF - two water example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.water + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +group mm molecule 2 + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +set group qm charge 0.0 + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 2.0 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press + +thermo 1 +run 10 diff --git a/examples/QUANTUM/PySCF/in.water.qmmm.plugin b/examples/QUANTUM/PySCF/in.water.qmmm.plugin new file mode 100644 index 0000000000..6c8e932593 --- /dev/null +++ b/examples/QUANTUM/PySCF/in.water.qmmm.plugin @@ -0,0 +1,50 @@ +# QMMM with PySCF + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.water + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +group mm molecule 2 + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +set group qm charge 0.0 + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 2.0 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong & + f_2 pe etotal press + +thermo 1 + +mdi plugin pyscf_mdi mdi "-role ENGINE -name PySCF -method LINK" & + extra "-pbc no" command "run 10" diff --git a/examples/QUANTUM/PySCF/log.22Mar23.mixture.mm.1 b/examples/QUANTUM/PySCF/log.22Mar23.mixture.mm.1 new file mode 100644 index 0000000000..8713842e08 --- /dev/null +++ b/examples/QUANTUM/PySCF/log.22Mar23.mixture.mm.1 @@ -0,0 +1,112 @@ +LAMMPS (22 Dec 2022) +# mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture +Reading data file ... + orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3081 atoms + reading velocities ... + 3081 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 2055 bonds + reading angles ... + 1033 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.012 seconds + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# MM dynamics + +timestep 0.01 + +fix 1 all nve + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong pe etotal press + +thermo 10 +run 20 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25751777 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020473396 + estimated relative force accuracy = 6.1655023e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 29791 13824 +Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 26.76 | 26.76 | 26.76 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long PotEng TotEng Press + 0 0 0 0 2164.0602 35284.412 -12356.063 863.67442 -49804.536 -11492.389 -11492.389 -4362.0189 + 10 0.14354809 0.0049877709 0.0457922 2164.0602 35284.445 -12356.031 863.59574 -49804.536 -11492.435 -11492.389 -4360.2561 + 20 0.28788199 0.019888006 0.1825897 2164.0599 35284.545 -12355.932 863.36047 -49804.537 -11492.572 -11492.389 -4354.9791 +Loop time of 0.2879 on 1 procs for 20 steps with 3081 atoms + +Performance: 0.060 ns/day, 399.861 hours/ns, 69.469 timesteps/s, 214.033 katom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.25532 | 0.25532 | 0.25532 | 0.0 | 88.69 +Bond | 0.00081079 | 0.00081079 | 0.00081079 | 0.0 | 0.28 +Kspace | 0.03016 | 0.03016 | 0.03016 | 0.0 | 10.48 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00095451 | 0.00095451 | 0.00095451 | 0.0 | 0.33 +Output | 4.579e-05 | 4.579e-05 | 4.579e-05 | 0.0 | 0.02 +Modify | 0.00029651 | 0.00029651 | 0.00029651 | 0.0 | 0.10 +Other | | 0.0003077 | | | 0.11 + +Nlocal: 3081 ave 3081 max 3081 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 17741 ave 17741 max 17741 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.77144e+06 ave 1.77144e+06 max 1.77144e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1771437 +Ave neighs/atom = 574.95521 +Ave special neighs/atom = 2.004544 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.mpi.1 b/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.mpi.1 new file mode 100644 index 0000000000..fc46275dce --- /dev/null +++ b/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.mpi.1 @@ -0,0 +1,155 @@ +LAMMPS (8 Feb 2023) +# QMMM with PySCF - mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture +Reading data file ... + orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3081 atoms + reading velocities ... + 3081 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 2055 bonds + reading angles ... + 1033 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.011 seconds + +# QM atoms are IDs 1 to 9 +# MM atoms are remaining atoms + +group qm id 1:9 +9 atoms in group qm +group mm subtract all qm +3072 atoms in group mm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25751777 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020473396 + estimated relative force accuracy = 6.1655023e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 29791 13824 +Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 2048 total bonds, 2048 turned on, 0 turned off + 1024 total angles, 1024 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +set group qm charge 0.0 +Setting atom values ... + 9 settings made for charge + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# QMMM dynamics + +timestep 0.01 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements N H C H Cl O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press + +thermo 1 +run 2 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25751777 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020473396 + estimated relative force accuracy = 6.1655023e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 29791 13824 +Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 26.88 | 26.88 | 26.88 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 0 0 103310.44 35284.412 88790.313 863.33521 -49804.536 -349295.05 -259641.4 -259641.4 897319.08 + 1 15.497825 631.94375 5801.8092 97293.123 35284.413 82773 863.33444 -49804.536 -349294.57 -265658.24 -259856.43 852336.04 + 2 31.725355 2211.4634 20303.213 82388.368 35284.413 67868.246 863.33213 -49804.536 -349292.7 -280561.12 -260257.91 741101.53 +Loop time of 31.7254 on 1 procs for 2 steps with 3081 atoms + +Performance: 0.000 ns/day, 440630.293 hours/ns, 0.063 timesteps/s, 194.229 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.046066 | 0.046066 | 0.046066 | 0.0 | 0.15 +Bond | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.00 +Kspace | 0.0040439 | 0.0040439 | 0.0040439 | 0.0 | 0.01 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00015604 | 0.00015604 | 0.00015604 | 0.0 | 0.00 +Output | 9.2355e-05 | 9.2355e-05 | 9.2355e-05 | 0.0 | 0.00 +Modify | 31.675 | 31.675 | 31.675 | 0.0 | 99.84 +Other | | 8.314e-05 | | | 0.00 + +Nlocal: 3081 ave 3081 max 3081 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 17741 ave 17741 max 17741 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.77144e+06 ave 1.77144e+06 max 1.77144e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1771437 +Ave neighs/atom = 574.95521 +Ave special neighs/atom = 1.9941577 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:50 diff --git a/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.plugin.1 b/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.plugin.1 new file mode 100644 index 0000000000..edb9786793 --- /dev/null +++ b/examples/QUANTUM/PySCF/log.22Mar23.mixture.qmmm.plugin.1 @@ -0,0 +1,157 @@ +LAMMPS (8 Feb 2023) +# QMMM with PySCF - mixture example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.mixture +Reading data file ... + orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3081 atoms + reading velocities ... + 3081 velocities + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + reading bonds ... + 2055 bonds + reading angles ... + 1033 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 3 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.015 seconds + +# QM atoms are IDs 1 to 9 +# MM atoms are remaining atoms + +group qm id 1:9 +9 atoms in group qm +group mm subtract all qm +3072 atoms in group mm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25751777 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020473396 + estimated relative force accuracy = 6.1655023e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 29791 13824 +Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 2048 total bonds, 2048 turned on, 0 turned off + 1024 total angles, 1024 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000 seconds +set group qm charge 0.0 +Setting atom values ... + 9 settings made for charge + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +# QMMM dynamics + +timestep 0.01 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements N H C H Cl O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press + +thermo 1 + +mdi plugin pyscf_mdi mdi "-role ENGINE -name PySCF -method LINK" extra "-pbc no" command "run 2" +run 2 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.25751777 + grid = 24 24 24 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020473396 + estimated relative force accuracy = 6.1655023e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 29791 13824 +Generated 21 of 21 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 26.88 | 26.88 | 26.88 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 0 0 103310.44 35284.412 88790.313 863.33521 -49804.536 -349295.05 -259641.4 -259641.4 897319.08 + 1 13.124098 631.94375 5801.8092 97293.123 35284.413 82773 863.33444 -49804.536 -349294.57 -265658.24 -259856.43 852336.04 + 2 27.177573 2211.4634 20303.213 82388.368 35284.413 67868.246 863.33213 -49804.536 -349292.7 -280561.12 -260257.91 741101.53 +Loop time of 27.1776 on 1 procs for 2 steps with 3081 atoms + +Performance: 0.000 ns/day, 377466.604 hours/ns, 0.074 timesteps/s, 226.731 atom-step/s +96.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.040104 | 0.040104 | 0.040104 | 0.0 | 0.15 +Bond | 0.00012029 | 0.00012029 | 0.00012029 | 0.0 | 0.00 +Kspace | 0.003515 | 0.003515 | 0.003515 | 0.0 | 0.01 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00015099 | 0.00015099 | 0.00015099 | 0.0 | 0.00 +Output | 6.5629e-05 | 6.5629e-05 | 6.5629e-05 | 0.0 | 0.00 +Modify | 27.134 | 27.134 | 27.134 | 0.0 | 99.84 +Other | | 9.209e-05 | | | 0.00 + +Nlocal: 3081 ave 3081 max 3081 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 17741 ave 17741 max 17741 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.77144e+06 ave 1.77144e+06 max 1.77144e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1771437 +Ave neighs/atom = 574.95521 +Ave special neighs/atom = 1.9941577 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:43 diff --git a/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.mpi.1 b/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.mpi.1 new file mode 100644 index 0000000000..5d6131a259 --- /dev/null +++ b/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.mpi.1 @@ -0,0 +1,163 @@ +LAMMPS (8 Feb 2023) +# QMMM with PySCF - two water example + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 2 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.002 seconds + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +3 atoms in group qm +group mm molecule 2 +3 atoms in group mm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.21131887 + grid = 12 12 12 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020500128 + estimated relative force accuracy = 6.1735526e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 4913 1728 +Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 2 total bonds, 2 turned on, 0 turned off + 1 total angles, 1 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds +set group qm charge 0.0 +Setting atom values ... + 3 settings made for charge + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 2.0 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press + +thermo 1 +run 10 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.19767375 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0022851662 + estimated relative force accuracy = 6.8817102e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 3375 1000 +Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 7.165 | 7.165 | 7.165 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 4.4712151 -0.001256507 37.096223 -0.0091688448 0.95028479 -37.104135 -47941.423 -47940.482 -47936.011 -5.0247548 + 1 1.1968804 513.16171 7.648188 -0.0012517531 37.10766 -0.0088283103 1.3202413 -37.115237 -47947.2 -47945.888 -47938.24 -15.573297 + 2 1.9724248 476.87504 7.1073695 -0.0012428971 37.140547 -0.0078675595 0.14078812 -37.147172 -47942.073 -47941.94 -47934.833 14.589499 + 3 2.7513453 552.16501 8.229495 -0.0012247602 37.169663 -0.0070877422 0.97249224 -37.175526 -47943.52 -47942.554 -47934.325 32.307141 + 4 3.5346497 311.7073 4.6457012 -0.001214705 37.181636 -0.0067643983 0.92481745 -37.187186 -47938.682 -47937.764 -47933.119 0.56843394 + 5 4.3365751 545.29533 8.127109 -0.0012142012 37.183759 -0.0065649511 1.9626978 -37.18911 -47947.023 -47945.067 -47936.939 -16.524321 + 6 5.2102345 471.76402 7.0311947 -0.0012147223 37.184705 -0.0063050524 1.0470598 -37.189795 -47935.826 -47934.786 -47927.754 6.8723453 + 7 6.0808829 920.71341 13.722359 -0.0012039124 37.17538 -0.0062927565 1.1513661 -37.180469 -47936.811 -47935.666 -47921.944 41.323731 + 8 6.9043177 371.4235 5.5357146 -0.0012015277 37.147481 -0.0067304894 0.30070096 -37.15301 -47926.094 -47925.8 -47920.265 9.8713378 + 9 7.8167252 1313.1205 19.570814 -0.0012060836 37.113576 -0.0073073482 0.92112803 -37.119677 -47946.778 -47945.865 -47926.294 0.79522299 + 10 8.6886512 1925.2824 28.694506 -0.0012122896 37.098911 -0.0073851866 1.0565498 -37.105084 -47893.125 -47892.076 -47863.381 31.561426 +Loop time of 8.68868 on 1 procs for 10 steps with 6 atoms + +Performance: 0.199 ns/day, 120.676 hours/ns, 1.151 timesteps/s, 6.906 atom-step/s +100.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.9169e-05 | 3.9169e-05 | 3.9169e-05 | 0.0 | 0.00 +Bond | 2.4067e-05 | 2.4067e-05 | 2.4067e-05 | 0.0 | 0.00 +Kspace | 0.0012065 | 0.0012065 | 0.0012065 | 0.0 | 0.01 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.4026e-05 | 1.4026e-05 | 1.4026e-05 | 0.0 | 0.00 +Output | 0.00026063 | 0.00026063 | 0.00026063 | 0.0 | 0.00 +Modify | 8.6871 | 8.6871 | 8.6871 | 0.0 | 99.98 +Other | | 2.512e-05 | | | 0.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 42 ave 42 max 42 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 15 ave 15 max 15 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15 +Ave neighs/atom = 2.5 +Ave special neighs/atom = 1 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:09 diff --git a/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.plugin.1 b/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.plugin.1 new file mode 100644 index 0000000000..4b02cf7f81 --- /dev/null +++ b/examples/QUANTUM/PySCF/log.22Mar23.water.qmmm.plugin.1 @@ -0,0 +1,165 @@ +LAMMPS (8 Feb 2023) +# QMMM with PySCF + +units real +atom_style full + +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +kspace_style pppm 1e-5 + +read_data data.water +Reading data file ... + orthogonal box = (0 0 0) to (31.351877 31.351877 31.351877) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 6 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 4 bonds + reading angles ... + 2 angles +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.004 seconds + +# QM atoms are 1st water +# MM atoms are 2nd water + +group qm molecule 1 +3 atoms in group qm +group mm molecule 2 +3 atoms in group mm + +# remove bonds/angles between QM atoms +# set charges to zero on QM atoms + +delete_bonds qm multi remove special +System init for delete_bonds ... +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.21131887 + grid = 12 12 12 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0020500128 + estimated relative force accuracy = 6.1735526e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 4913 1728 +Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule +Neighbor list info ... + update: every = 1 steps, delay = 0 steps, check = yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d + bin: standard +Deleting bonds ... + 2 total bonds, 2 turned on, 0 turned off + 1 total angles, 1 turned on, 0 turned off + 0 total dihedrals, 0 turned on, 0 turned off + 0 total impropers, 0 turned on, 0 turned off +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + special bonds CPU = 0.000 seconds +set group qm charge 0.0 +Setting atom values ... + 3 settings made for charge + +neighbor 2.0 bin +neigh_modify delay 0 every 1 check yes + +velocity all create 300.0 87287 loop geom + +# QMMM dynamics + +timestep 2.0 + +fix 1 all nve + +fix 2 qm mdi/qmmm direct elements O H +fix_modify 2 energy yes + +thermo_style custom step cpu temp ke evdwl ecoul epair emol elong f_2 pe etotal press + +thermo 1 + +mdi plugin pyscf_mdi mdi "-role ENGINE -name PySCF -method LINK" extra "-pbc no" command "run 10" +run 10 +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:342) + G vector (1/distance) = 0.19767375 + grid = 10 10 10 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0022851662 + estimated relative force accuracy = 6.8817102e-06 + using double precision KISS FFT + 3d grid and FFT values/proc = 3375 1000 +Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule +Per MPI rank memory allocation (min/avg/max) = 7.165 | 7.165 | 7.165 Mbytes + Step CPU Temp KinEng E_vdwl E_coul E_pair E_mol E_long f_2 PotEng TotEng Press + 0 0 300 4.4712151 -0.001256507 37.096223 -0.0091688448 0.95028479 -37.104135 -47941.423 -47940.482 -47936.011 -5.0247548 + 1 0.59760243 513.16171 7.648188 -0.0012517531 37.10766 -0.0088283103 1.3202413 -37.115237 -47947.2 -47945.888 -47938.24 -15.573297 + 2 1.204872 476.87504 7.1073695 -0.0012428971 37.140547 -0.0078675595 0.14078812 -37.147172 -47942.073 -47941.94 -47934.833 14.589499 + 3 1.8094932 552.16501 8.229495 -0.0012247602 37.169663 -0.0070877422 0.97249224 -37.175526 -47943.52 -47942.554 -47934.325 32.307141 + 4 2.6730646 311.7073 4.6457012 -0.001214705 37.181636 -0.0067643983 0.92481745 -37.187186 -47938.682 -47937.764 -47933.119 0.56843394 + 5 3.4516113 545.29533 8.127109 -0.0012142012 37.183759 -0.0065649511 1.9626978 -37.18911 -47947.023 -47945.067 -47936.939 -16.524321 + 6 4.0565551 471.76402 7.0311947 -0.0012147223 37.184705 -0.0063050524 1.0470598 -37.189795 -47935.826 -47934.786 -47927.754 6.8723453 + 7 4.7426982 920.71341 13.722359 -0.0012039124 37.17538 -0.0062927565 1.1513661 -37.180469 -47936.811 -47935.666 -47921.944 41.323731 + 8 5.3861659 371.4235 5.5357146 -0.0012015277 37.147481 -0.0067304894 0.30070096 -37.15301 -47926.094 -47925.8 -47920.265 9.8713378 + 9 6.0325824 1313.1205 19.570814 -0.0012060836 37.113576 -0.0073073482 0.92112803 -37.119677 -47946.778 -47945.865 -47926.294 0.79522299 + 10 6.6889764 1925.2824 28.694506 -0.0012122896 37.098911 -0.0073851866 1.0565498 -37.105084 -47893.125 -47892.076 -47863.381 31.561426 +Loop time of 6.68899 on 1 procs for 10 steps with 6 atoms + +Performance: 0.258 ns/day, 92.903 hours/ns, 1.495 timesteps/s, 8.970 atom-step/s +97.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.6715e-05 | 3.6715e-05 | 3.6715e-05 | 0.0 | 0.00 +Bond | 3.2015e-05 | 3.2015e-05 | 3.2015e-05 | 0.0 | 0.00 +Kspace | 0.0011869 | 0.0011869 | 0.0011869 | 0.0 | 0.02 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.1429e-05 | 2.1429e-05 | 2.1429e-05 | 0.0 | 0.00 +Output | 0.00027662 | 0.00027662 | 0.00027662 | 0.0 | 0.00 +Modify | 6.6874 | 6.6874 | 6.6874 | 0.0 | 99.98 +Other | | 2.116e-05 | | | 0.00 + +Nlocal: 6 ave 6 max 6 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 42 ave 42 max 42 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 15 ave 15 max 15 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15 +Ave neighs/atom = 2.5 +Ave special neighs/atom = 1 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/QUANTUM/PySCF/pyscf_mdi.py b/examples/QUANTUM/PySCF/pyscf_mdi.py new file mode 100644 index 0000000000..b48d9ae598 --- /dev/null +++ b/examples/QUANTUM/PySCF/pyscf_mdi.py @@ -0,0 +1,661 @@ +# MDI wrapper on PySCF quantum code + +# native PySCF units are Bohr and Hartree +# but box and atom coord inputs are passed in Angstroms + +import sys,time + +import numpy as np +from mpi4py import MPI +import mdi + +from pyscf.gto import Mole +from pyscf.pbc.gto import Cell +from pyscf import qmmm +from pyscf.dft import RKS as RKS_nonpbc +from pyscf.pbc.dft import RKS as RKS_pbc + +# -------------------------------------------- + +# atomic_number_to_radius converts atomic number to radius (Angstroms) +# Chemistry - A European Journal, (2009), 186-197, 15(1) + +atomic_number_to_radius = {1: 0.32, 6: 0.75, 7: 0.71, 8: 0.63, 17: 0.99} + +ELEMENTS = [ + 'H' , 'He', 'Li', 'Be', 'B' , 'C' , 'N' , 'O' , 'F' , 'Ne', + 'Na', 'Mg', 'Al', 'Si', 'P' , 'S' , 'Cl', 'Ar', 'K' , 'Ca', + 'Sc', 'Ti', 'V' , 'Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu', 'Zn', + 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y' , 'Zr', + 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', + 'Sb', 'Te', 'I' , 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', + 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', + 'Lu', 'Hf', 'Ta', 'W' , 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', + 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', + 'Pa', 'U' , 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', 'Fm', + 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', 'Mt', 'Ds', + 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og', +] + +# atomic_number_to_symbol converts atomic number to element symbol + +atomic_number_to_symbol = {} +for i,symbol in enumerate(ELEMENTS): + atomic_number_to_symbol[i+1] = symbol + +# -------------------------------------------- +# PySCF settings +# these are default values +# options() may override them +# -------------------------------------------- + +periodic = 1 +xcstr = "wb97x" +basis = "6-31+G**" + +# -------------------------------------------- +# global data +# -------------------------------------------- + +world = 0 +me = nprocs = 0 +exitflag = False + +AIMD = 0 +QMMM = 1 +mode = AIMD + +# QM inputs + +flag_qm_natoms = flag_mm_natoms = 0 +flag_box = flag_box_displ = 0 +flag_qm_elements = 0 +flag_qm_coords = flag_qm_potential = 0 +flag_mm_elements = 0 +flag_mm_coords = flag_mm_charges = 0 + +box = np.empty(9) +box_displ = np.empty(3) + +qm_natoms = 0 +qm_elements = None +qm_coords = None +qm_potential = None + +mm_natoms = 0 +mm_coords = None +mm_charges = None +mm_elements = None +mm_radii = None + +# QM outputs + +qm_pe = 0.0 +qm_stress = np.empty(9) +qm_forces = None +qm_charges = None + +mm_forces = None + +# PySCF internal data to persist state from one step to next + +dm_previous_exists = 0 +dm_previous = None + +# -------------------------------------------- +# print error message and halt +# -------------------------------------------- + +def error(txt,mpiexists=1): + if me == 0: print("ERROR:",txt) + if mpiexists: world.Abort() + sys.exit() + +# -------------------------------------------- +# process non-MDI options to PySCF +# if this script is executed independently: +# args = command-line args +# if this script is invoked as a plugin library: +# args = passed via MDI +# -------------------------------------------- + +def options(args): + global periodic,xcstr,basis + + narg = len(args) + iarg = 0 + while iarg < narg: + if args[iarg] == "-pbc": + if iarg+1 > narg: error("Invalid PySCF command line args") + if args[iarg+1] == "yes": periodic = 1 + elif args[iarg+1] == "no": periodic = 0 + else: error("Invalid PySCF command line args") + iarg += 2 + elif args[iarg] == "-xcstr": + if iarg+1 > narg: error("Invalid PySCF command line args") + xcstr = args[iarg+1] + iarg += 2 + elif args[iarg] == "-basis": + if iarg+1 > narg: error("Invalid PySCF command line args") + basis = args[iarg+1] + iarg += 2 + else: error("Invalid PySCF command line args") + +# -------------------------------------------- +# operate as an engine +# -------------------------------------------- + +def mdi_engine(other_options): + global world + + # get the MPI intra-communicator for this engine + + world = mdi.MDI_MPI_get_world_comm() + me = world.Get_rank() + nprocs = world.Get_size() + + # PySCF can only be invoked on a single MPI task + + if nprocs > 1: + error("PySCF can only run on a single MPI task") + + # process non-MDI command line args + + options(other_options) + + # confirm PySCF is being run as an engine + + role = mdi.MDI_Get_Role() + if not role == mdi.MDI_ENGINE: + error("Must run PySCF as an MDI engine") + + # supported MDI commands + + mdi.MDI_Register_Node("@DEFAULT") + mdi.MDI_Register_Command("@DEFAULT","EXIT") + + # driver --> engine + + mdi.MDI_Register_Command("@DEFAULT",">NATOMS") + mdi.MDI_Register_Command("@DEFAULT",">CELL") + mdi.MDI_Register_Command("@DEFAULT",">CELL_DISPL") + mdi.MDI_Register_Command("@DEFAULT",">ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">COORDS") + mdi.MDI_Register_Command("@DEFAULT",">POTENTIAL_AT_NUCLEI") + mdi.MDI_Register_Command("@DEFAULT",">NLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE_ELEMENTS") + mdi.MDI_Register_Command("@DEFAULT",">CLATTICE") + mdi.MDI_Register_Command("@DEFAULT",">LATTICE") + + # engine --> driver + + mdi.MDI_Register_Command("@DEFAULT","NATOMS": + receive_qm_natoms(mdicomm) + + elif command == ">CELL": + receive_box(mdicomm) + + elif command == ">CELL_DISPL": + receive_box_displ(mdicomm) + + elif command == ">ELEMENTS": + receive_qm_elements(mdicomm) + + elif command == ">COORDS": + receive_qm_coords(mdicomm) + + elif command == ">POTENTIAL_AT_NUCLEI": + receive_qm_potential(mdicomm) + + elif command == ">NLATTICE": + receive_mm_natoms(mdicomm) + + elif command == ">LATTICE_ELEMENTS": + receive_mm_elements(mdicomm) + + elif command == ">CLATTICE": + receive_mm_coords(mdicomm) + + elif command == ">LATTICE": + receive_mm_charges(mdicomm) + + # MDI commands which retreive quantum results + # each may also trigger the quantum calculation + + elif command == "CELL data") + world.Bcast(box,root=0) + +# -------------------------------------------- +# receive simulation box displacement vector from driver +# -------------------------------------------- + +def receive_box_displ(mdicomm): + global flag_box_displ + flag_box_displ = 1 + + ierr = mdi.MDI_Recv(3,mdi.MDI_DOUBLE,mdicomm,buf=box_displ) + if ierr: error("MDI: >CELL_DISPL data") + world.Bcast(box_displ,root=0) + +# -------------------------------------------- +# receive QM atom coords from driver +# -------------------------------------------- + +def receive_qm_coords(mdicomm): + global flag_qm_coords + flag_qm_coords = 1 + + if not qm_natoms: error("Cannot MDI >COORDS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(3*qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_coords) + if ierr: error("MDI: >COORDS data") + world.Bcast(qm_coords,root=0) + +# -------------------------------------------- +# receive Coulomb potential at QM nuclei from driver +# -------------------------------------------- + +def receive_qm_potential(mdicomm): + global flag_qm_potential + flag_qm_potential = 1 + + if not qm_natoms: error("Cannot MDI >POTENTIAL_AT_NUCLEI if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=qm_potential) + if ierr: error("MDI: >POTENTIAL_AT_NUCLEI data") + world.Bcast(qm_potential,root=0) + +# -------------------------------------------- +# receive QM atomic numbers from driver +# -------------------------------------------- + +def receive_qm_elements(mdicomm): + global flag_qm_elements + flag_qm_elements = 1 + + if not qm_natoms: error("Cannot MDI >ELEMENTS if # of QM atoms = 0") + + ierr = mdi.MDI_Recv(qm_natoms,mdi.MDI_INT,mdicomm,buf=qm_elements) + if ierr: error("MDI: >ELEMENTS data") + world.Bcast(qm_elements,root=0) + +# -------------------------------------------- +# receive count of MM atoms from driver +# -------------------------------------------- + +def receive_mm_natoms(mdicomm): + global flag_mm_natoms,mm_natoms + flag_mm_natoms = 1 + + mm_natoms = mdi.MDI_Recv(1,mdi.MDI_INT,mdicomm) + mm_natoms = world.bcast(mm_natoms,root=0) + allocate("mm") + +# -------------------------------------------- +# receive MM atomic numbers from driver +# -------------------------------------------- + +def receive_mm_elements(mdicomm): + global flag_mm_elements + flag_mm_elements = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE_ELEMENTS if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_INT,mdicomm,buf=mm_elements) + if ierr: error("MDI: >LATTICE_ELEMENTS data") + world.Bcast(mm_elements,root=0) + +# -------------------------------------------- +# receive MM atom coords from driver +# -------------------------------------------- + +def receive_mm_coords(mdicomm): + global flag_mm_coords + flag_mm_coords = 1 + + if not mm_natoms: error("Cannot MDI >CLATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(3*mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_coords) + if ierr: error("MDI: >CLATTICE data") + world.Bcast(mm_coords,root=0) + +# -------------------------------------------- +# receive charge on MM atoms from driver +# -------------------------------------------- + +def receive_mm_charges(mdicomm): + global flag_mm_charges + flag_mm_charges = 1 + + if not mm_natoms: error("Cannot MDI >LATTICE if # of MM atoms = 0") + + ierr = mdi.MDI_Recv(mm_natoms,mdi.MDI_DOUBLE,mdicomm,buf=mm_charges) + if ierr: error("MDI: >LATTICE data") + world.Bcast(mm_charges,root=0) + +# -------------------------------------------- +# allocate persistent data for QM or MM atoms +# called when qm_natoms or mm_natoms is reset by MDI driver +# -------------------------------------------- + +def allocate(which): + global qm_elements,qm_coords,qm_potential,qm_forces,qm_charges + global mm_elements,mm_coords,mm_charges,mm_forces + + if which == "qm": + n = qm_natoms + qm_elements = np.empty(n,dtype=np.int32) + qm_coords = np.empty((n,3)) + qm_potential = np.empty(n) + qm_forces = np.empty((n,3)) + qm_charges = np.empty(n) + + if which == "mm": + n = mm_natoms + mm_elements = np.empty(n,dtype=np.int32) + mm_coords = np.empty((n,3)) + mm_charges = np.empty(n) + mm_forces = np.empty((n,3)) + +# -------------------------------------------- +# perform a quantum calculation via PySCF +# -------------------------------------------- + +def evaluate(): + global mode; + global flag_qm_natoms,flag_mm_natoms + global flag_box,flag_box_displ + global flag_qm_elements,flag_qm_coords,flag_qm_potential + global flag_mm_elements,flag_mm_coords,flag_mm_charges + global qm_pe,qm_stress,qm_forces,qm_charges + global mm_forces + global dm_previous_exists,dm_previous + + # just return if the QM system was already evaluated + # happens when multiple results are requested by driver + + any_flag = flag_qm_natoms + flag_mm_natoms + flag_box + flag_box_displ + \ + flag_qm_elements + flag_qm_coords + flag_qm_potential + \ + flag_mm_elements + flag_mm_coords + flag_mm_charges + if not any_flag: return + + # if any of these MDI commands received from LAMMPS, + # treat it as a brand new system + + new_system = 0 + if flag_qm_natoms or flag_mm_natoms: new_system = 1 + if flag_qm_elements or flag_mm_elements: new_system = 1 + if new_system: + if flag_mm_natoms or flag_qm_potential: mode = QMMM + else: mode = AIMD + dm_previous_exists = 0 + + # if new system, error check that all needed MDI calls have been made + + if new_system: + if periodic and not flag_box: + error("Simulation box not specified for periodic system") + if not flag_qm_natoms: error("QM atom count not specified") + if not flag_qm_elements or not flag_qm_coords: + error("QM atom properties not fully specified") + if flag_mm_natoms: + if not flag_mm_elements or not flag_mm_coords or not flag_mm_charges: + error("MM atom properties not fully specified") + + # PySCF inputs for QM and MM atoms + # box, qm_coords, mm_coords must be converted to Angstroms + + bohr_to_angstrom = mdi.MDI_Conversion_factor("bohr","angstrom") + + box_A = box * bohr_to_angstrom + qm_coords_A = qm_coords * bohr_to_angstrom + mm_coords_A = mm_coords * bohr_to_angstrom + + qm_symbols = [atomic_number_to_symbol[anum] for anum in qm_elements] + mm_radii = [atomic_number_to_radius[anum] for anum in mm_elements] + + #pos2str = lambda pos: " ".join([str(x) for x in qm_coords_A]) + #atom_str = [f"{a} {pos2str(pos)}\n" for a,pos in zip(qm_symbols,qm_coords_A)] + + clines = ["%s %20.16g %20.16g %20.16g" % (symbol,xyz[0],xyz[1],xyz[2]) + for symbol,xyz in zip(qm_symbols,qm_coords_A)] + atom_str = "\n".join(clines) + + if periodic: + edge_vec = "%20.16g %20.16g %20.16g" + box_str = "%s\n%s\n%s" % (edge_vec,edge_vec,edge_vec) + box_str = box_str % \ + (box_A[0],box_A[1],box_A[2],box_A[3],box_A[4],box_A[5],box_A[6],box_A[7],box_A[8]) + #print("BOX STR:",box_str) + + #print("ATOM STR:",atom_str) + #print("QM SYMB:",qm_symbols) + #print("QM COORDS:",qm_coords) + #print("MM COORDS:",mm_coords) + #print("MM CHARGES:",mm_charges) + #print("MM RADII:",mm_radii) + + # build PySCF system + # use Cell for periodic, Mole for non-periodic + + if periodic: + cell = Cell() + #cell.verbose = 4 # uncomment to see more PySCF output + cell.atom = atom_str + cell.a = box_str + cell.basis = basis + cell.build() + else: + mol = Mole() + #mol.verbose = 4 # uncomment to see more PySCF output + mol.atom = atom_str + mol.basis = basis + #mol.max_memory = 10000 + mol.build() + + # QMMM with QM and MM atoms + # mf = mean-field object + # qm_pe = QM energy + QM/MM energy + # QM energy = QM_nuclear/QM_nuclear + electron/QM_nuclear + electron/electron + # QM/MM energy = QM_nuclear/MM_charges + electron/MM_charges + # qm_forces = QM forces = same 3 terms + # mm_forces = QM/MM forces = same 2 terms + # dm = molecular orbitals (wave functions) for system + + if mode == QMMM: + if periodic: mf = RKS_pbc(cell,xc=xcstr) + else: mf = RKS_nonpbc(mol,xc=xcstr) + mf = qmmm.mm_charge(mf,mm_coords,mm_charges,mm_radii) + + if dm_previous_exists: + qm_pe = mf.kernel(dm0=dm_previous) + else: + qm_pe = mf.kernel() + + mf_grad = mf.nuc_grad_method() + qm_forces = -mf_grad.kernel() + dm = mf.make_rdm1() + mm_forces = -(mf_grad.grad_nuc_mm() + mf_grad.contract_hcore_mm(dm)) + + dm_previous_exists = 1 + dm_previous = dm + + #print("QM FORCES:",qm_forces) + + # AIMD with only QM atoms + + elif mode == AIMD: + pass + + # clear flags for all MDI commands for next QM evaluation + + flag_qm_natoms = flag_mm_natoms = 0 + flag_box = flag_box_displ = 0 + flag_qm_elements = 0 + flag_qm_coords = flag_qm_potential = 0 + flag_mm_elements = 0 + flag_mm_coords = flag_mm_charges = 0 + +# -------------------------------------------- +# function called by MDI driver +# only when it invokes pyscf_mdi.py as a plugin +# -------------------------------------------- + +def MDI_Plugin_init_pyscf_mdi(plugin_state): + + # other_options = all non-MDI args + # -mdi arg is processed and stripped internally by MDI + + other_options = [] + + mdi.MDI_Set_plugin_state(plugin_state) + narg = mdi.MDI_Plugin_get_argc() + + for iarg in range(narg): + arg = mdi.MDI_Plugin_get_arg(iarg) + other_options.append(arg) + + # start running as an MDI engine + + mdi_engine(other_options) + +# -------------------------------------------- +# main program +# invoked when MDI driver and pyscf_mdi.py +# are run as independent executables +# -------------------------------------------- + +if __name__== "__main__": + + # mdi_index = index in sys.argv of -mdi + # mdi_option = single arg in quotes that follows -mdi + # other_options = all non-MDI args + + mdi_index = -1 + mdi_option = "" + other_options = [] + + narg = len(sys.argv) + args = sys.argv + + iarg = 1 + while iarg < narg: + arg = args[iarg] + if arg == "-mdi" or arg == "--mdi": + mdi_index = iarg + if narg > iarg+1: mdi_option = sys.argv[iarg+1] + else: error("PySCF -mdi argument not provided",0) + iarg += 1 + else: other_options.append(arg) + iarg += 1 + + if not mdi_option: error("PySCF -mdi option not provided",0) + + # remove -mdi and its string from sys.argv + # so that PySCF does not try to process it + + sys.argv.pop(mdi_index) + sys.argv.pop(mdi_index) + + # disable this mode of MDI coupling for now + # until issue on PySCF side is fixed + + # call MDI_Init with just -mdi option + + mdi.MDI_Init(mdi_option) + + # start running as an MDI engine + + mdi_engine(other_options) diff --git a/examples/QM/README b/examples/QUANTUM/README similarity index 57% rename from examples/QM/README rename to examples/QUANTUM/README index 6028d2be8d..dd0e6dd3ad 100644 --- a/examples/QM/README +++ b/examples/QUANTUM/README @@ -1,14 +1,23 @@ -Each of the directories shows how to use LAMMPS in tandem with a -specific quantum code +Each directory 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): +NWChem = computational chemistry code from PNNL + focus here is on DFT portion of NWChem = PWDFT library + https://www.nwchem-sw.org + +PySCF = quantum chemistry code from Caltech + https://pyscf.org/index.html + +----------------------------------------------------- + +To be added later (as of March 2023): Quantum Espresso (QE) = DFT code for materials modeling - https://www.quantum-espresso.org/ + https://www.quantum-espresso.org DFT-FE = real-space DFT code from U Michigan https://github.com/dftfeDevelopers/dftfe @@ -16,6 +25,3 @@ DFT-FE = real-space DFT code from U Michigan 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 c1c1c7dcd5..bb4c6e759c 100644 --- a/examples/README +++ b/examples/README @@ -190,8 +190,8 @@ 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 QUANTUM directory has examples of how to use LAMMPS in tandem with +several quantum codes via the MDI code coupling library. The TIP4P directory has an example for testing forces computed on a GPU. diff --git a/examples/mdi/README b/examples/mdi/README index 4669b2febd..3a242707f9 100644 --- a/examples/mdi/README +++ b/examples/mdi/README @@ -3,7 +3,7 @@ MolSSI MDI library for coupling codes together and communicating between them with MDI messages. There are more examples of using LAMMPS with quantum codes via MDI in -the examples/QM directory. +the examples/QUANTUM 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 @@ -21,14 +21,14 @@ 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. +a plugin. 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. -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 +Examples for using LAMMPS as a driver with the tight-binding code LATTE +are in the examples/QUANTUM/LATTE sub-directory. See its README file for more info. ------------------------------------------------- @@ -67,15 +67,14 @@ static library, while Python requires a shared library. Instead you can install MDI in your Python via conda: -% conda install -c conda-forge pymdi=1.4.1 +% conda install -c conda-forge pymdi=1.4.16 or via pip: -% pip install pymdi==1.4.1 +% pip install 'pymdi>=1.4.14' It is likely fine to leave off the version number, to get the latest -MDI version. But to be safe, 1.4.1 is the version LAMMPS is currently -using. +MDI version. 1.4.16 is the version LAMMPS is currently using. ------------------------------------------------- diff --git a/examples/mdi/Run.sh b/examples/mdi/Run.sh index 3b70a8bf79..1bc2b5dfef 100644 --- a/examples/mdi/Run.sh +++ b/examples/mdi/Run.sh @@ -1,5 +1,10 @@ # Run all the examples +LAMMPS=lmp_mpi +#LAMMPS=${HOME}/compile/lammps/build-test/lmp +BINPATH=${HOME}/compile/lammps/git/src +#BINPATH=${HOME}/compile/lammps/build-test + # ------------------------------------------------- # ------------------------------------------------- @@ -9,48 +14,48 @@ # Run without MDI -lmp_mpi -log log.aimd.alone.1 < in.aimd.alone +${LAMMPS} -log log.aimd.alone.1 -in in.aimd.alone # --- # Run with TCP: 1 proc each -lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.1 -in in.aimd.driver & +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.1 -in in.aimd.driver & -lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.1 -in in.aimd.engine +${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.1 -in in.aimd.engine # --- # Run with TCP: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.3 -in in.aimd.driver & +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.aimd.driver.tcp.3 -in in.aimd.driver & -mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.4 -in in.aimd.engine +mpirun -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.aimd.engine.tcp.4 -in in.aimd.engine # --- # Run with MPI: 1 proc each -mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.1 -in in.aimd.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.1 -in in.aimd.engine +mpirun -np 1 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.1 -in in.aimd.driver : -np 1 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.1 -in in.aimd.engine # --- # Run with MPI: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.3 -in in.aimd.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.4 -in in.aimd.engine +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.aimd.driver.mpi.3 -in in.aimd.driver : -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.aimd.engine.mpi.4 -in in.aimd.engine # --- # Run in plugin mode: 1 proc -lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin.1 -in in.aimd.driver.plugin +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.aimd.driver.plugin.1 -in in.aimd.driver.plugin mv log.aimd.engine.plugin log.aimd.engine.plugin.1 # --- # Run in plugin mode: 3 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.aimd.driver.plugin.3 -in in.aimd.driver.plugin +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.aimd.driver.plugin.3 -in in.aimd.driver.plugin mv log.aimd.engine.plugin log.aimd.engine.plugin.3 # ------------------------------------------------- @@ -62,46 +67,46 @@ mv log.aimd.engine.plugin log.aimd.engine.plugin.3 # Run without MDI -lmp_mpi -log log.snapshot.alone.1 < in.snapshot.alone +${LAMMPS} -log log.snapshot.alone.1 -in in.snapshot.alone mv dump.snapshot.alone dump.snapshot.alone.1 # --- # Run with TCP: 1 proc each -lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.1 -in in.snapshot.driver & +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.1 -in in.snapshot.driver & -lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.1 -in in.snapshot.engine +${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.1 -in in.snapshot.engine mv dump.snapshot.driver dump.snapshot.driver.tcp.1 # --- # Run with TCP: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.3 -in in.snapshot.driver & +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.snapshot.driver.tcp.3 -in in.snapshot.driver & -mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.4 -in in.snapshot.engine +mpirun -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.snapshot.engine.tcp.4 -in in.snapshot.engine mv dump.snapshot.driver dump.snapshot.driver.tcp.4 # --- # Run with MPI: 1 proc each -mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.1 -in in.snapshot.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.1 -in in.snapshot.engine +mpirun -np 1 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.1 -in in.snapshot.driver : -np 1 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.1 -in in.snapshot.engine mv dump.snapshot.driver dump.snapshot.driver.mpi.1 # --- # Run with MPI: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.3 -in in.snapshot.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.3 -in in.snapshot.engine +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.snapshot.driver.mpi.3 -in in.snapshot.driver : -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.snapshot.engine.mpi.3 -in in.snapshot.engine mv dump.snapshot.driver dump.snapshot.driver.mpi.4 # --- # Run in plugin mode: 1 proc -lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin.1 -in in.snapshot.driver.plugin +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.snapshot.driver.plugin.1 -in in.snapshot.driver.plugin mv log.snapshot.engine.plugin log.snapshot.engine.plugin.1 mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.1 @@ -109,7 +114,7 @@ mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.1 # Run in plugin mode: 3 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.snapshot.driver.plugin.3 -in in.snapshot.driver.plugin +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.snapshot.driver.plugin.3 -in in.snapshot.driver.plugin mv log.snapshot.engine.plugin log.snapshot.engine.plugin.3 mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.3 @@ -122,46 +127,46 @@ mv dump.snapshot.driver.plugin dump.snapshot.driver.plugin.3 # Run without MDI -lmp_mpi -log log.series.alone.1 < in.series.alone +${LAMMPS} -log log.series.alone.1 -in in.series.alone mv dump.series.alone dump.series.alone.1 # --- # Run with TCP: 1 proc each -lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.1 -in in.series.driver & +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.1 -in in.series.driver & -lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.1 -in in.series.engine +${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.1 -in in.series.engine mv dump.series.driver dump.series.driver.tcp.1 # --- # Run with TCP: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.3 -in in.series.driver & +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method TCP -port 8021" -log log.series.driver.tcp.3 -in in.series.driver & -mpirun -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.4 -in in.series.engine +mpirun -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method TCP -port 8021 -hostname localhost" -log log.series.engine.tcp.4 -in in.series.engine mv dump.series.driver dump.series.driver.tcp.4 # --- # Run with MPI: 1 proc each -mpirun -np 1 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.1 -in in.series.driver : -np 1 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.1 -in in.series.engine +mpirun -np 1 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.1 -in in.series.driver : -np 1 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.1 -in in.series.engine mv dump.series.driver dump.series.driver.mpi.1 # --- # Run with MPI: 3 procs + 4 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.3 -in in.series.driver : -np 4 lmp_mpi -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.4 -in in.series.engine +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method MPI" -log log.series.driver.mpi.3 -in in.series.driver : -np 4 ${LAMMPS} -mdi "-name LMP2 -role ENGINE -method MPI" -log log.series.engine.mpi.4 -in in.series.engine mv dump.series.driver dump.series.driver.mpi.4 # --- # Run in plugin mode: 1 proc -lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin.1 -in in.series.driver.plugin +${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.series.driver.plugin.1 -in in.series.driver.plugin mv log.series.engine.plugin log.series.engine.plugin.1 mv dump.series.driver.plugin dump.series.driver.plugin.1 @@ -169,7 +174,7 @@ mv dump.series.driver.plugin dump.series.driver.plugin.1 # Run in plugin mode: 3 procs -mpirun -np 3 lmp_mpi -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path /home/sjplimp/lammps/git/src" -log log.series.driver.plugin.3 -in in.series.driver.plugin +mpirun -np 3 ${LAMMPS} -mdi "-name LMP1 -role DRIVER -method LINK -plugin_path ${BINPATH}" -log log.series.driver.plugin.3 -in in.series.driver.plugin mv log.series.engine.plugin log.series.engine.plugin.3 mv dump.series.driver.plugin dump.series.driver.plugin.3 @@ -184,7 +189,7 @@ mv dump.series.driver.plugin dump.series.driver.plugin.3 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" & -lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.1 -in in.sequence.python +${LAMMPS} -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.1 -in in.sequence.python # --- @@ -192,31 +197,31 @@ lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method TCP -port 8021" & -mpirun -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.4 -in in.sequence.python +mpirun -np 4 ${LAMMPS} -mdi "-role ENGINE -name LMP -method TCP -port 8021 -hostname localhost" -log log.sequence.engine.tcp.4 -in in.sequence.python # --- # Run with MPI: 1 proc each -mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence.engine.mpi.1 -in in.sequence.python +mpirun -np 1 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 1 ${LAMMPS} -mdi "-role ENGINE -name LAMMPS -method MPI" -log log.sequence.engine.mpi.1 -in in.sequence.python # --- # Run with MPI: 2 procs + 4 procs -mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 lmp_mpi -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence.engine.mpi.4 -in in.sequence.python +mpirun -np 2 python3 sequence_driver.py -mdi "-role DRIVER -name sequence -method MPI" : -np 4 ${LAMMPS} -mdi "-role ENGINE -name LMP -method MPI" -log log.sequence.engine.mpi.4 -in in.sequence.python # --- # Run in plugin mode: 1 proc -python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence.engine.plugin.1 -in in.sequence".python +python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path ${BINPATH}" -plugin_args "-log log.sequence.engine.plugin.1 -in in.sequence".python # --- # Run in plugin mode: 3 procs -mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path /home/sjplimp/lammps/git/src" -plugin_args "-log log.sequence.engine.plugin.3 -in in.sequence".python +mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name sequence -method LINK -plugin_path ${BINPATH}" -plugin_args "-log log.sequence.engine.plugin.3 -in in.sequence".python # ------------------------------------------------- # ------------------------------------------------- @@ -229,9 +234,9 @@ mpirun -np 3 python3 sequence_driver.py -plugin lammps -mdi "-role DRIVER -name python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.1 & -lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimdpy.mm & +${LAMMPS} -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.1 -in in.aimdpy.mm & -lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimdpy.qm +${LAMMPS} -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.1 -in in.aimdpy.qm # --- @@ -239,18 +244,18 @@ lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method TCP -port 8021" > log.aimdpy.driver.tcp.2 & -mpirun -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.2 -in in.aimdpy.mm & +mpirun -np 2 ${LAMMPS} -mdi "-role ENGINE -name MM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.mm.tcp.2 -in in.aimdpy.mm & -mpirun -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.3 -in in.aimdpy.qm +mpirun -np 3 ${LAMMPS} -mdi "-role ENGINE -name QM -method TCP -port 8021 -hostname localhost" -log log.aimdpy.qm.tcp.3 -in in.aimdpy.qm # --- # Run with MPI: 1 proc each -mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 1 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.1 -in in.aimdpy.mm : -np 1 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.1 -in in.aimdpy.qm > log.aimdpy.driver.mpi.1 +mpirun -np 1 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 1 ${LAMMPS} -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.1 -in in.aimdpy.mm : -np 1 ${LAMMPS} -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.1 -in in.aimdpy.qm > log.aimdpy.driver.mpi.1 # --- # Run with MPI: 2 procs + 2 procs + 3 procs -mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 2 lmp_mpi -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.2 -in in.aimdpy.mm : -np 3 lmp_mpi -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.3 -in in.aimdpy.qm > log.aimdpy.driver.mpi.2 +mpirun -np 2 python3 aimd_driver.py -mdi "-role DRIVER -name aimdpy -method MPI" : -np 2 ${LAMMPS} -mdi "-role ENGINE -name MM -method MPI" -log log.aimdpy.mm.mpi.2 -in in.aimdpy.mm : -np 3 ${LAMMPS} -mdi "-role ENGINE -name QM -method MPI" -log log.aimdpy.qm.mpi.3 -in in.aimdpy.qm > log.aimdpy.driver.mpi.2 diff --git a/examples/mdi/in.aimd.alone b/examples/mdi/in.aimd.alone index 9332730af4..1297cdb986 100644 --- a/examples/mdi/in.aimd.alone +++ b/examples/mdi/in.aimd.alone @@ -1,28 +1,28 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes # NVE -fix 1 all nve +fix 1 all nve # NPT #fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 diff --git a/examples/mdi/in.aimd.driver b/examples/mdi/in.aimd.driver index 652048b6c4..520242d548 100644 --- a/examples/mdi/in.aimd.driver +++ b/examples/mdi/in.aimd.driver @@ -1,25 +1,26 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic +atom_modify map array -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes # NVE -fix 1 all nve +fix 1 all nve # NPT #fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 diff --git a/examples/mdi/in.aimd.driver.plugin b/examples/mdi/in.aimd.driver.plugin index a021f12b07..a59afa5d5b 100644 --- a/examples/mdi/in.aimd.driver.plugin +++ b/examples/mdi/in.aimd.driver.plugin @@ -1,25 +1,26 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic +atom_modify map array -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes # NVE -fix 1 all nve +fix 1 all nve # NPT #fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 diff --git a/examples/mdi/in.aimd.engine b/examples/mdi/in.aimd.engine index a64d166a24..c70d379111 100644 --- a/examples/mdi/in.aimd.engine +++ b/examples/mdi/in.aimd.engine @@ -1,18 +1,18 @@ # 3d Lennard-Jones melt - MDI engine script -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 1.0 -region box block 0 1 0 1 0 1 -create_box 1 box -mass 1 1.0 +lattice fcc 1.0 +region box block 0 1 0 1 0 1 +create_box 1 box +mass 1 1.0 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes thermo_style custom step temp pe etotal press vol thermo 1 diff --git a/examples/mdi/in.aimdpy.mm b/examples/mdi/in.aimdpy.mm index 7b2dbbf549..3ba1255c50 100644 --- a/examples/mdi/in.aimdpy.mm +++ b/examples/mdi/in.aimdpy.mm @@ -1,23 +1,23 @@ # 3d Lennard-Jones melt - LAMMPS as MM engine for aimd_driver.py -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve +fix 1 all nve mdi engine diff --git a/examples/mdi/in.aimdpy.qm b/examples/mdi/in.aimdpy.qm index c05d9f3f59..1721df5b70 100644 --- a/examples/mdi/in.aimdpy.qm +++ b/examples/mdi/in.aimdpy.qm @@ -1,22 +1,22 @@ # 3d Lennard-Jones melt - LAMMPS as surrogate QM engine for aimd_driver.py -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 $x 0 $y 0 $z -create_box 1 box -create_atoms 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 $x 0 $y 0 $z +create_box 1 box +create_atoms 1 box +mass 1 1.0 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes mdi engine diff --git a/examples/mdi/in.sequence.python b/examples/mdi/in.sequence.python index 6f28922a66..84c5df9fa8 100644 --- a/examples/mdi/in.sequence.python +++ b/examples/mdi/in.sequence.python @@ -1,18 +1,18 @@ # MDI engine script to process a series of evaulate, run, minimize commands -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.8442 -region box block 0 1 0 1 0 1 -create_box 1 box -mass 1 1.0 +lattice fcc 0.8442 +region box block 0 1 0 1 0 1 +create_box 1 box +mass 1 1.0 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes fix 1 all nve diff --git a/examples/mdi/in.series.alone b/examples/mdi/in.series.alone index 2e17468507..2bef42f916 100644 --- a/examples/mdi/in.series.alone +++ b/examples/mdi/in.series.alone @@ -1,25 +1,25 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 variable rho index 0.7 0.8 0.9 label LOOP - units lj - atom_style atomic + units lj + atom_style atomic read_data data.series.${rho} displace_atoms all random 0.1 0.1 0.1 48294 - pair_style lj/cut 2.5 - pair_coeff 1 1 1.0 1.0 2.5 + pair_style lj/cut 2.5 + pair_coeff 1 1 1.0 1.0 2.5 - neighbor 0.3 bin - neigh_modify delay 0 every 1 check yes + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes compute 1 all pressure NULL virial diff --git a/examples/mdi/in.series.driver b/examples/mdi/in.series.driver index 267df465fc..c6aa40ab03 100644 --- a/examples/mdi/in.series.driver +++ b/examples/mdi/in.series.driver @@ -1,8 +1,8 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 variable rho index 0.7 0.8 0.9 @@ -10,15 +10,16 @@ mdi connect label LOOP - units lj - atom_style atomic + units lj + atom_style atomic + atom_modify map array read_data data.series.${rho} displace_atoms all random 0.1 0.1 0.1 48294 - neighbor 0.3 bin - neigh_modify delay 0 every 1 check yes + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes fix 1 all mdi/qm add no virial yes connect no variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 diff --git a/examples/mdi/in.series.driver.plugin b/examples/mdi/in.series.driver.plugin index f1189940b4..bad4fe4684 100644 --- a/examples/mdi/in.series.driver.plugin +++ b/examples/mdi/in.series.driver.plugin @@ -1,22 +1,23 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 variable rho index 0.7 0.8 0.9 label LOOP - units lj - atom_style atomic + units lj + atom_style atomic + atom_modify map array read_data data.series.${rho} displace_atoms all random 0.1 0.1 0.1 48294 - neighbor 0.3 bin - neigh_modify delay 0 every 1 check yes + neighbor 0.3 bin + neigh_modify delay 0 every 1 check yes fix 1 all mdi/qm add no virial yes variable evirial equal (f_1[1]+f_1[2]+f_1[3])/3 diff --git a/examples/mdi/in.series.engine b/examples/mdi/in.series.engine index f3293e048d..a2253bce37 100644 --- a/examples/mdi/in.series.engine +++ b/examples/mdi/in.series.engine @@ -1,17 +1,17 @@ # 3d Lennard-Jones melt - MDI engine script -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 1.0 -region box block 0 1 0 1 0 1 -create_box 1 box -mass 1 1.0 +lattice fcc 1.0 +region box block 0 1 0 1 0 1 +create_box 1 box +mass 1 1.0 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes mdi engine diff --git a/examples/mdi/in.snapshot.alone b/examples/mdi/in.snapshot.alone index 7633dcaae3..aeb93927a8 100644 --- a/examples/mdi/in.snapshot.alone +++ b/examples/mdi/in.snapshot.alone @@ -1,19 +1,19 @@ # 3d Lennard-Jones melt - MDI driver script -units lj -atom_style atomic +units lj +atom_style atomic read_data data.snapshot -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve +fix 1 all nve compute 1 all pressure NULL virial diff --git a/examples/mdi/in.snapshot.driver b/examples/mdi/in.snapshot.driver index 78205efb0f..d791900243 100644 --- a/examples/mdi/in.snapshot.driver +++ b/examples/mdi/in.snapshot.driver @@ -1,19 +1,20 @@ # 3d Lennard-Jones melt - MDI driver script -units lj -atom_style atomic +units lj +atom_style atomic +atom_modify map array read_data data.snapshot -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve +fix 1 all nve fix 2 all mdi/qm add no every 100 virial yes diff --git a/examples/mdi/in.snapshot.driver.plugin b/examples/mdi/in.snapshot.driver.plugin index 37f0fba2f9..f02143ad5c 100644 --- a/examples/mdi/in.snapshot.driver.plugin +++ b/examples/mdi/in.snapshot.driver.plugin @@ -1,23 +1,24 @@ # 3d Lennard-Jones melt - MDI driver script -variable x index 5 -variable y index 5 -variable z index 5 +variable x index 5 +variable y index 5 +variable z index 5 -units lj -atom_style atomic +units lj +atom_style atomic +atom_modify map array read_data data.snapshot -velocity all create 1.44 87287 loop geom +velocity all create 1.44 87287 loop geom -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes -fix 1 all nve +fix 1 all nve fix 2 all mdi/qm add no every 100 virial yes diff --git a/examples/mdi/in.snapshot.engine b/examples/mdi/in.snapshot.engine index f3293e048d..a2253bce37 100644 --- a/examples/mdi/in.snapshot.engine +++ b/examples/mdi/in.snapshot.engine @@ -1,17 +1,17 @@ # 3d Lennard-Jones melt - MDI engine script -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 1.0 -region box block 0 1 0 1 0 1 -create_box 1 box -mass 1 1.0 +lattice fcc 1.0 +region box block 0 1 0 1 0 1 +create_box 1 box +mass 1 1.0 -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 2.5 +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes mdi engine diff --git a/lib/mdi/Install.py b/lib/mdi/Install.py index 77d13d3e8b..316313ded8 100644 --- a/lib/mdi/Install.py +++ b/lib/mdi/Install.py @@ -32,13 +32,15 @@ make lib-mdi args="-m mpi" # build MDI lib with same settings as in the mpi Make # settings -version = "1.4.12" +version = "1.4.16" 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 = { \ '1.4.11' : '3791fe5081405c14aac07d4687f1cc58', \ '1.4.12' : '7a222353ae8e03961d5365e6cd48baee', \ + '1.4.14' : '7a059bb12535360fdcb7de8402f9a0fc', \ + '1.4.16' : '407db44e2d79447ab5c1233af1965f65', \ } # print error message or help diff --git a/src/.gitignore b/src/.gitignore index 7c7155018a..b5bf8d50ee 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -39,6 +39,8 @@ /mdi_engine.h /fix_mdi_qm.cpp /fix_mdi_qm.h +/fix_mdi_qmmm.cpp +/fix_mdi_qmmm.h /mdi_command.cpp /mdi_command.h /mdi_plugin.cpp diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp index 0ab91cfeb2..fa69773d82 100644 --- a/src/MC/fix_atom_swap.cpp +++ b/src/MC/fix_atom_swap.cpp @@ -103,6 +103,8 @@ FixAtomSwap::FixAtomSwap(LAMMPS *lmp, int narg, char **arg) : // zero out counters + mc_active = 0; + nswap_attempts = 0.0; nswap_successes = 0.0; @@ -304,6 +306,8 @@ void FixAtomSwap::pre_exchange() if (next_reneighbor != update->ntimestep) return; + mc_active = 1; + // ensure current system is ready to compute energy if (domain->triclinic) domain->x2lamda(atom->nlocal); @@ -336,6 +340,8 @@ void FixAtomSwap::pre_exchange() nswap_successes += nsuccess; next_reneighbor = update->ntimestep + nevery; + + mc_active = 0; } /* ---------------------------------------------------------------------- @@ -815,3 +821,18 @@ void FixAtomSwap::restart(char *buf) if (ntimestep_restart != update->ntimestep) error->all(FLERR, "Must not reset timestep when restarting fix atom/swap"); } + +/* ---------------------------------------------------------------------- + extract variable which stores whether MC is active or not + active = MC moves are taking place + not active = normal MD is taking place +------------------------------------------------------------------------- */ + +void *FixAtomSwap::extract(const char *name, int &dim) +{ + if (strcmp(name,"mc_active") == 0) { + dim = 0; + return (void *) &mc_active; + } + return nullptr; +} diff --git a/src/MC/fix_atom_swap.h b/src/MC/fix_atom_swap.h index 05c95d13be..3b58f2c8fe 100644 --- a/src/MC/fix_atom_swap.h +++ b/src/MC/fix_atom_swap.h @@ -37,6 +37,7 @@ class FixAtomSwap : public Fix { double memory_usage() override; void write_restart(FILE *) override; void restart(char *) override; + void *extract(const char *, int &) override; private: int nevery, seed; @@ -52,6 +53,8 @@ class FixAtomSwap : public Fix { class Region *region; // swap region char *idregion; // swap region id + int mc_active; // 1 during MC trials, otherwise 0 + int nswaptypes, nmutypes; int *type_list; double *mu; diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp index 2181c0de97..e993a2b848 100644 --- a/src/MC/fix_gcmc.cpp +++ b/src/MC/fix_gcmc.cpp @@ -220,6 +220,8 @@ FixGCMC::FixGCMC(LAMMPS *lmp, int narg, char **arg) : // zero out counters + mc_active = 0; + ntranslation_attempts = 0.0; ntranslation_successes = 0.0; nrotation_attempts = 0.0; @@ -718,6 +720,8 @@ void FixGCMC::pre_exchange() if (next_reneighbor != update->ntimestep) return; + mc_active = 1; + xlo = domain->boxlo[0]; xhi = domain->boxhi[0]; ylo = domain->boxlo[1]; @@ -795,7 +799,10 @@ void FixGCMC::pre_exchange() } } } + next_reneighbor = update->ntimestep + nevery; + + mc_active = 0; } /* ---------------------------------------------------------------------- @@ -2583,11 +2590,18 @@ void FixGCMC::grow_molecule_arrays(int nmolatoms) { /* ---------------------------------------------------------------------- + extract variable which stores whether MC is active or not + active = MC moves are taking place + not active = normal MD is taking place extract variable which stores index of exclusion group ------------------------------------------------------------------------- */ void *FixGCMC::extract(const char *name, int &dim) { + if (strcmp(name,"mc_active") == 0) { + dim = 0; + return (void *) &mc_active; + } if (strcmp(name,"exclusion_group") == 0) { dim = 0; return (void *) &exclusion_group; diff --git a/src/MC/fix_gcmc.h b/src/MC/fix_gcmc.h index e2425cb95e..1a5181720f 100644 --- a/src/MC/fix_gcmc.h +++ b/src/MC/fix_gcmc.h @@ -74,6 +74,8 @@ class FixGCMC : public Fix { double ninsertion_attempts; double ninsertion_successes; + int mc_active; // 1 during MC trials, otherwise 0 + int gcmc_nmax; int max_region_attempts; double gas_mass; diff --git a/src/MDI/Install.sh b/src/MDI/Install.sh index 804e66be5e..8cef614a30 100755 --- a/src/MDI/Install.sh +++ b/src/MDI/Install.sh @@ -57,6 +57,8 @@ include ..\/..\/lib\/mdi\/Makefile.lammps fi + touch ../main.cpp # b/c it uses LMP_MDI + elif (test $1 = 0) then if (test -e ../Makefile.package) then @@ -68,4 +70,6 @@ elif (test $1 = 0) then sed -i -e '/^[ \t]*include.*mdi.*$/d' ../Makefile.package.settings fi + touch ../main.cpp # b/c it uses LMP_MDI + fi diff --git a/src/MDI/README b/src/MDI/README index 7669b94780..2034a69170 100644 --- a/src/MDI/README +++ b/src/MDI/README @@ -16,7 +16,7 @@ The MDI Library is required in order to use this package, and can be built using the Install.py file in lib/mdi as explained in lib/mdi/README. For example: -python Install.py -m +python Install.py -m mpi When using CMake to build LAMMPS the CMake configuration can use either a preinstalled MDI library or download and compile a diff --git a/src/MDI/fix_mdi_qm.cpp b/src/MDI/fix_mdi_qm.cpp index fc4ae832da..6dc67b21e1 100644 --- a/src/MDI/fix_mdi_qm.cpp +++ b/src/MDI/fix_mdi_qm.cpp @@ -17,7 +17,9 @@ #include "domain.h" #include "error.h" #include "force.h" +#include "group.h" #include "memory.h" +#include "modify.h" #include "update.h" using namespace LAMMPS_NS; @@ -25,17 +27,23 @@ using namespace FixConst; enum { NATIVE, REAL, METAL }; // LAMMPS units which MDI supports -#define MAXELEMENT 103 // used elsewhere in MDI package +#define MAXELEMENT 118 + +// prototype for non-class compare function for sorting QM IDs + +static int compare_IDs(const int, const int, void *); /* ---------------------------------------------------------------------- */ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { // check requirements for LAMMPS to work with MDI as an engine + // atom IDs do not need to be consecutive 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"); + + if (atom->map_style == Atom::MAP_NONE) + error->all(FLERR,"Fix mdi/qm requires an atom map be defined"); // confirm LAMMPS is being run as a driver @@ -51,6 +59,8 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) every = 1; connectflag = 1; elements = nullptr; + mcflag = 0; + id_mcfix = nullptr; int iarg = 3; while (iarg < narg) { @@ -86,17 +96,44 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) else error->all(FLERR, "Illegal fix mdi/qm command"); iarg += 2; + } else if (strcmp(arg[iarg], "elements") == 0) { + const char *symbols[] = { + "H" , "He", "Li", "Be", "B" , "C" , "N" , "O" , "F" , "Ne", + "Na", "Mg", "Al", "Si", "P" , "S" , "Cl", "Ar", "K" , "Ca", + "Sc", "Ti", "V" , "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y" , "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + "Sb", "Te", "I" , "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + "Lu", "Hf", "Ta", "W" , "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U" , "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", + "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", + "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og", + }; + int ntypes = atom->ntypes; 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); - if (elements[i] < 1 || elements[i] > MAXELEMENT) - error->all(FLERR, "Illegal fix mdi/qm command"); + int anum; + for (anum = 0; anum < MAXELEMENT; anum++) + if (strcmp(arg[iarg + i],symbols[anum]) == 0) break; + if (anum == MAXELEMENT) + error->all(FLERR,"Invalid chemical element in fix mdi/qm command"); + elements[i] = anum + 1; } iarg += ntypes + 1; + + } else if (strcmp(arg[iarg],"mc") == 0) { + if (iarg+2 > narg) error->all(FLERR, "Illegal fix mdi/qm command"); + mcflag = 1; + delete[] id_mcfix; + id_mcfix = utils::strdup(arg[iarg+1]); + iarg += 2; + } else error->all(FLERR, "Illegal fix mdi/qm command"); } @@ -107,16 +144,16 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) global_freq = every; extscalar = 1; - peratom_flag = 1; - size_peratom_cols = 3; - peratom_freq = every; - extvector = 0; - if (virialflag) { vector_flag = 1; size_vector = 6; + extvector = 0; } + peratom_flag = 1; + size_peratom_cols = 3; + peratom_freq = every; + if (addflag) { energy_global_flag = 1; virial_global_flag = 1; @@ -128,15 +165,6 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) mdicomm = MDI_COMM_NULL; - // peratom storage, both for nlocal and global natoms - - fqm = nullptr; - maxlocal = 0; - - ibuf1 = ibuf1all = nullptr; - buf3 = buf3all = nullptr; - maxbuf = 0; - // set unit conversion factors if (strcmp(update->unit_style, "real") == 0) @@ -150,16 +178,40 @@ FixMDIQM::FixMDIQM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) nprocs = comm->nprocs; + // QM atom data + + nqm = nqm_last = max_nqm = 0; + nexclude = 0; + + qmIDs = nullptr; + qm2owned = nullptr; + + eqm = nullptr; + tqm = nullptr; + xqm = nullptr; + fqm = nullptr; + + eqm_mine = nullptr; + tqm_mine = nullptr; + xqm_mine = nullptr; + + // per-atom data + + nmax = atom->nmax; + memory->create(array_atom,nmax,3,"mdi/qm:array_atom"); + // initialize outputs qm_energy = 0.0; - if (virialflag) { - for (int i = 0; i < 6; i++) { - qm_virial[i] = 0.0; - virial[i] = 0.0; - } - sumflag = 0; + for (int i = 0; i < 6; i++) { + qm_virial[i] = 0.0; + virial[i] = 0.0; } + sumflag = 0; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) + array_atom[i][0] = array_atom[i][1] = array_atom[i][2] = 0.0; } /* ---------------------------------------------------------------------- */ @@ -177,14 +229,22 @@ FixMDIQM::~FixMDIQM() // clean up + delete[] id_mcfix; delete[] elements; + memory->destroy(qmIDs); + memory->destroy(qm2owned); + + memory->destroy(eqm); + memory->destroy(tqm); + memory->destroy(xqm); memory->destroy(fqm); - memory->destroy(ibuf1); - memory->destroy(ibuf1all); - memory->destroy(buf3); - memory->destroy(buf3all); + memory->destroy(eqm_mine); + memory->destroy(tqm_mine); + memory->destroy(xqm_mine); + + memory->destroy(array_atom); } /* ---------------------------------------------------------------------- */ @@ -192,7 +252,8 @@ FixMDIQM::~FixMDIQM() int FixMDIQM::setmask() { int mask = 0; - mask |= PRE_REVERSE; + mask |= POST_NEIGHBOR; + mask |= MIN_POST_NEIGHBOR; mask |= POST_FORCE; mask |= MIN_POST_FORCE; return mask; @@ -242,54 +303,116 @@ void FixMDIQM::init() char *ptrcomm = (char *) lmp->mdicomm; memcpy(&mdicomm, ptrcomm, nbytes); } + + // check which MDI commands engine supports + + int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &natoms_exists); + if (ierr) error->all(FLERR, "MDI: >NATOMS command check"); + MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">CELL_DISPL", mdicomm, &celldispl_exists); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check"); + MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world); + + 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"); + MPI_Bcast(&types_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: NATOMS", mdicomm, &natoms_exists); - if (ierr) error->all(FLERR, "MDI: >NATOMS command check"); - 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); - ierr = MDI_Send(&n, 1, MDI_INT, mdicomm); - if (ierr) error->all(FLERR, "MDI: >NATOMS data"); - - } else { - ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: natoms) - error->all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command"); + if (mcflag) { + Fix *f_mc = modify->get_fix_by_id(id_mcfix); + if (!f_mc) error->all(FLERR,"Fix mdi/qm could not find Monte Carlo fix ID {}", id_mcfix); + int dim; + mc_active_ptr = (int *) f_mc->extract("mc_active", dim); + if (!mc_active_ptr || dim != 0) + error->all(FLERR,"Fix mdi/qm could not query mc_active from Monte Carlo fix ID {}", id_mcfix); + exclusion_group_ptr = (int *) f_mc->extract("exclusion_group", dim); } - 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); + // determine whether a new vs incremental QM calc is needed + // new if first run or if + // atom count or elements/types or box has changed between runs + // otherwise incremental = subsequent run of same system - ierr = MDI_Check_command_exists("@DEFAULT", ">TYPES", mdicomm, &types_exists); - if (ierr) error->all(FLERR, "MDI: >TYPES command check"); - MPI_Bcast(&types_exists, 1, MPI_INT, 0, world); + int new_system = 0; - if (elements && elements_exists) - send_elements(); - else if (types_exists) - send_types(); - send_box(); + // check if count of QM atoms has changed + // on first run, old count is 0 + + int nqm_old = nqm; + nqm = set_nqm(); + + if (nqm != nqm_old) { + if (nqm > max_nqm) reallocate(); + create_qm_list(); + set_qm2owned(); + new_system = 1; + } + + // check if box has changed + + if (new_system) set_box(); + else { + double old_cell[9],old_cell_displ[3]; + memcpy(old_cell,qm_cell,9*sizeof(double)); + memcpy(old_cell_displ,qm_cell_displ,3*sizeof(double)); + set_box(); + for (int i = 0; i < 9; i++) + if (qm_cell[i] != old_cell[i]) new_system = 1; + for (int i = 0; i < 3; i++) + if (qm_cell_displ[i] != old_cell_displ[i]) new_system = 1; + } + + // check if atom elements or types have changed + + if (elements && elements_exists) { + if (new_system) set_eqm(); + else { + int *eqm_old; + memory->create(eqm_old,nqm,"mdi/qm:eqm_old"); + memcpy(eqm_old,eqm,nqm*sizeof(int)); + set_eqm(); + for (int i = 0; i < nqm; i++) + if (eqm[i] != eqm_old[i]) new_system = 1; + memory->destroy(eqm_old); + } + + } else if (types_exists) { + if (new_system) set_tqm(); + else { + int *tqm_old; + memory->create(tqm_old,nqm,"mdi/qm:tqm_old"); + memcpy(tqm_old,tqm,nqm*sizeof(int)); + set_tqm(); + for (int i = 0; i < nqm; i++) + if (tqm[i] != tqm_old[i]) new_system = 1; + memory->destroy(tqm_old); + } + } + + // if new system, send setup info to MDI engine + // values that often won't change for AIMD simulations + // if not sending elements or types, assume engine initialized itself + + if (new_system) { + send_natoms(); + send_box(); + if (elements && elements_exists) send_elements(); + else if (types_exists) send_types(); + nqm_last = nqm; + } } /* ---------------------------------------------------------------------- */ @@ -301,7 +424,21 @@ void FixMDIQM::setup(int vflag) /* ---------------------------------------------------------------------- */ -void FixMDIQM::post_force(int /*vflag*/) +void FixMDIQM::setup_post_neighbor() +{ + post_neighbor(); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::post_neighbor() +{ + set_qm2owned(); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::post_force(int vflag) { int index, ierr; @@ -309,37 +446,60 @@ void FixMDIQM::post_force(int /*vflag*/) if (update->ntimestep % every) return; - // reallocate peratom storage if necessary, both natoms and nlocal + // reallocate array_atom if needed - reallocate(); - - // if simulation box dynamically changes, send current box to MDI engine - - if (domain->box_change_size || domain->box_change_shape) send_box(); - - // gather all coords, ordered by atomID - - memset(buf3, 0, 3 * atom->natoms * sizeof(double)); - - double **x = atom->x; - tagint *tag = atom->tag; - int nlocal = atom->nlocal; - - for (int i = 0; i < nlocal; i++) { - index = static_cast(tag[i]) - 1; - buf3[3 * index + 0] = x[i][0] * lmp2mdi_length; - buf3[3 * index + 1] = x[i][1] * lmp2mdi_length; - buf3[3 * index + 2] = x[i][2] * lmp2mdi_length; + if (atom->nmax > nmax) { + nmax = atom->nmax; + memory->destroy(array_atom); + memory->create(array_atom,nmax,3,"mdi/qm:array_atom"); } - int n = static_cast(atom->natoms); - MPI_Reduce(buf3, buf3all, 3 * n, MPI_DOUBLE, MPI_SUM, 0, world); + // determine whether a new vs incremental QM calc is needed + // new when atom count has changed (deposit, evaporate) + // or when MC fix is active (insertion, deletion, large moves) + // incremental when a system is slowly evolving (AIMD) - // send current coords to MDI engine + int new_system = 0; + if (nqm != nqm_last) new_system = 1; + else if (mcflag && *mc_active_ptr) new_system = 1; + + // send new system info to MDI engine: atom count and elements/types + // reset QM data structures if atom count has changed + + if (new_system) { + nqm = set_nqm(); + if (nqm > max_nqm) reallocate(); + create_qm_list(); + set_qm2owned(); + + send_natoms(); + set_box(); + send_box(); + if (elements && elements_exists) { + set_eqm(); + send_elements(); + } else if (types_exists) { + set_tqm(); + send_types(); + } + + nqm_last = nqm; + + // incremental system + // if simulation box dynamically changes, send current box to MDI engine + + } else if (domain->box_change_size || domain->box_change_shape) { + set_box(); + send_box(); + } + + // send current coords of QM atoms to MDI engine + + set_xqm(); ierr = MDI_Send_command(">COORDS", mdicomm); if (ierr) error->all(FLERR, "MDI: >COORDS command"); - ierr = MDI_Send(buf3all, 3 * atom->natoms, MDI_DOUBLE, mdicomm); + ierr = MDI_Send(&xqm[0][0], 3 * nqm, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: >COORDS data"); // request potential energy from MDI engine @@ -357,70 +517,101 @@ void FixMDIQM::post_force(int /*vflag*/) ierr = MDI_Send_command("all(FLERR, "MDI: natoms, MDI_DOUBLE, mdicomm); + ierr = MDI_Recv(&fqm[0][0], 3 * nqm, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: (tag[i]) - 1; - fqm[i][0] = buf3[3 * index + 0] * mdi2lmp_force; - fqm[i][1] = buf3[3 * index + 1] * mdi2lmp_force; - 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 - - if (addflag) { - double **f = atom->f; - for (int i = 0; i < nlocal; i++) { - index = static_cast(tag[i]) - 1; - f[i][0] += buf3[3 * index + 0] * mdi2lmp_force; - f[i][1] += buf3[3 * index + 1] * mdi2lmp_force; - f[i][2] += buf3[3 * index + 2] * mdi2lmp_force; - } - } - - // 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) { + if (vflag && virialflag && stress_exists) { ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: f; + int ilocal; + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + f[ilocal][0] += fqm[i][0] * mdi2lmp_force; + f[ilocal][1] += fqm[i][1] * mdi2lmp_force; + f[ilocal][2] += fqm[i][2] * mdi2lmp_force; + } + } + } + + // array_atom = fix output for peratom QM forces + // if nexclude, some atoms are not QM atoms, zero array_atom first + + if (nexclude) { + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + array_atom[i][0] = 0.0; + array_atom[i][1] = 0.0; + array_atom[i][2] = 0.0; + } + } + + int ilocal; + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + array_atom[ilocal][0] = fqm[i][0] * mdi2lmp_force; + array_atom[ilocal][1] = fqm[i][1] * mdi2lmp_force; + array_atom[ilocal][2] = fqm[i][2] * mdi2lmp_force; + } + } + + // qm_virial_symmetric = fix output for global QM virial + // MDI defines virial tensor as intensive (divided by volume), LAMMPS does not + + if (vflag && virialflag && stress_exists) { 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; - } - // optionally set fix->virial - // multiply by volume to make it extensive - // divide by nprocs so each proc stores a portion - // this is b/c ComputePressure expects that as input from a fix - // it will do an MPI_Allreduce and divide by volume + // optionally set fix->virial + // multiply by volume to make it extensive + // divide by nprocs so each proc stores a portion + // this is b/c ComputePressure expects this as input from a fix + // it will do an MPI_Allreduce and divide by volume - if (virialflag && addflag) { - double volume; - if (domain->dimension == 2) - volume = domain->xprd * domain->yprd; - else if (domain->dimension == 3) + if (addflag) { + double volume; + if (domain->dimension == 2) + 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; + } } } /* ---------------------------------------------------------------------- */ +void FixMDIQM::min_setup(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::min_post_neighbor() +{ + post_neighbor(); +} + +/* ---------------------------------------------------------------------- */ + void FixMDIQM::min_post_force(int vflag) { post_force(vflag); @@ -445,30 +636,308 @@ double FixMDIQM::compute_vector(int n) } /* ---------------------------------------------------------------------- - reallocate storage for local and global and atoms if needed + memory usage +------------------------------------------------------------------------- */ + +double FixMDIQM::memory_usage() +{ + double bytes = 0.0; + bytes += nqm * sizeof(tagint); // qmIDs + bytes += nqm * sizeof(int); // qm2owned + bytes += 4 * nqm * sizeof(int); // int QM arrays/vecs + bytes += 3*3 * nqm * sizeof(double); // double QM arrays/vecs + return bytes; +} + +// ---------------------------------------------------------------------- +// ---------------------------------------------------------------------- +// private methods for this fix +// ---------------------------------------------------------------------- +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + reallocate storage for QM atoms ------------------------------------------------------------------------- */ void FixMDIQM::reallocate() { - if (atom->nlocal > maxlocal) { - maxlocal = atom->nmax; - memory->destroy(fqm); - memory->create(fqm, maxlocal, 3, "mdi:fqm"); - array_atom = fqm; + max_nqm = nqm; + + memory->destroy(qmIDs); + memory->destroy(qm2owned); + + memory->destroy(eqm); + memory->destroy(tqm); + memory->destroy(xqm); + memory->destroy(fqm); + + memory->destroy(eqm_mine); + memory->destroy(tqm_mine); + memory->destroy(xqm_mine); + + memory->create(qmIDs,max_nqm,"mdi/qm:qmIDs"); + memory->create(qm2owned,max_nqm,"mdi/qm:qm2owned"); + + memory->create(eqm,max_nqm,"mdi/qm:eqm"); + memory->create(tqm,max_nqm,"mdi/qm:tqm"); + memory->create(xqm,max_nqm,3,"mdi/qm:xqm"); + memory->create(fqm,max_nqm,3,"mdi/qm:fqm"); + + memory->create(eqm_mine,max_nqm,"mdi/qm:eqm_mine"); + memory->create(tqm_mine,max_nqm,"mdi/qm:tqm_mine"); + memory->create(xqm_mine,max_nqm,3,"mdi/qm:xqm_mine"); +} + +/* ---------------------------------------------------------------------- + ncount = # of QM atoms + can be less than all atoms if MC flag is set + return ncount to set nqm +------------------------------------------------------------------------- */ + +int FixMDIQM::set_nqm() +{ + // require 3*nqm be a small INT, so can MPI_Allreduce xqm + + if (3*atom->natoms > MAXSMALLINT) + error->all(FLERR,"Fix mdi/qm has too many atoms"); + + int ncount = atom->natoms; + nexclude = 0; + + if (mcflag && exclusion_group_ptr) { + int nexclude_mine = 0; + + int exclusion_group = *exclusion_group_ptr; + if (exclusion_group) { + int excludebit = group->bitmask[exclusion_group]; + + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) + if (mask[i] & excludebit) nexclude_mine = 1; + } + + MPI_Allreduce(&nexclude_mine,&nexclude,1,MPI_INT,MPI_SUM,world); } - if (atom->natoms > maxbuf) { - bigint nsize = atom->natoms * 3; - if (nsize > MAXSMALLINT) error->all(FLERR, "Natoms too large to use with fix mdi/qm"); + ncount -= nexclude; + return ncount; +} - maxbuf = static_cast(atom->natoms); - memory->destroy(ibuf1); - memory->destroy(buf3); - memory->destroy(buf3all); - memory->create(ibuf1, maxbuf, "mdi:ibuf1"); - memory->create(ibuf1all, maxbuf, "mdi:ibuf1all"); - memory->create(buf3, 3 * maxbuf, "mdi:buf3"); - memory->create(buf3all, 3 * maxbuf, "mdi:buf3all"); +/* ---------------------------------------------------------------------- + create sorted list of QM atom IDs + ignore excluded atoms, e.g. by fix GCMC +------------------------------------------------------------------------- */ + +void FixMDIQM::create_qm_list() +{ + int excludebit; + if (nexclude) { + int exclusion_group = *exclusion_group_ptr; + excludebit = group->bitmask[exclusion_group]; + } + + // qmIDs_mine = list of nqm_mine QM atom IDs I own + // qmIDs = IDs of all QM atoms in ascending order + // qmIDs created by allgather of qmIDs_mine + + tagint *tag = atom->tag; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + int nqm_mine = 0; + for (int i = 0; i < nlocal; i++) { + if (!nexclude) nqm_mine++; + else if (!(mask[i] & excludebit)) nqm_mine++; + } + + tagint *qmIDs_mine; + memory->create(qmIDs_mine,nqm_mine,"mdi/qm:qmIDs_mine"); + + nqm_mine = 0; + for (int i = 0; i < nlocal; i++) { + if (!nexclude) qmIDs_mine[nqm_mine++] = tag[i]; + else if (!(mask[i] & excludebit)) qmIDs_mine[nqm_mine++] = tag[i]; + } + + int *recvcounts,*displs,*listall; + memory->create(recvcounts,nprocs,"mdi/qm:recvcounts"); + memory->create(displs,nprocs,"mdi/qm:displs"); + + MPI_Allgather(&nqm_mine,1,MPI_INT,recvcounts,1,MPI_INT,world); + + displs[0] = 0; + for (int iproc = 1; iproc < nprocs; iproc++) + displs[iproc] = displs[iproc-1] + recvcounts[iproc-1]; + + MPI_Allgatherv(qmIDs_mine,nqm_mine,MPI_LMP_TAGINT,qmIDs,recvcounts,displs, + MPI_LMP_TAGINT,world); + + memory->destroy(qmIDs_mine); + memory->destroy(recvcounts); + memory->destroy(displs); + + // sort qmIDs via merge sort + + int *order; + tagint *qmIDs_sort; + + memory->create(order,nqm,"mdi/qm:order"); + memory->create(qmIDs_sort,nqm,"mdi/qm:qmIDs_sort"); + + for (int i = 0; i < nqm; i++) { + qmIDs_sort[i] = qmIDs[i]; + order[i] = i; + } + + utils::merge_sort(order,nqm,(void *) qmIDs_sort,compare_IDs); + + int j; + for (int i = 0; i < nqm; i++) { + j = order[i]; + qmIDs_sort[i] = qmIDs[j]; + } + + memcpy(qmIDs,qmIDs_sort,nqm*sizeof(tagint)); + + memory->destroy(order); + memory->destroy(qmIDs_sort); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::set_qm2owned() +{ + // qm2owned[i] = index of local atom for each of nqm QM atoms + // IDs of QM atoms are stored in qmIDs + // index = -1 if this proc does not own the atom + + int nlocal = atom->nlocal; + int index; + + for (int i = 0; i < nqm; i++) { + index = atom->map(qmIDs[i]); + if (index >= nlocal) qm2owned[i] = -1; + else qm2owned[i] = index; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::set_box() +{ + qm_cell_displ[0] = domain->boxlo[0] * lmp2mdi_length; + qm_cell_displ[1] = domain->boxlo[1] * lmp2mdi_length; + qm_cell_displ[2] = domain->boxlo[2] * lmp2mdi_length; + + qm_cell[0] = domain->boxhi[0] - domain->boxlo[0]; + qm_cell[1] = 0.0; + qm_cell[2] = 0.0; + qm_cell[3] = domain->xy; + qm_cell[4] = domain->boxhi[1] - domain->boxlo[1]; + qm_cell[5] = 0.0; + qm_cell[6] = domain->xz; + qm_cell[7] = domain->yz; + qm_cell[8] = domain->boxhi[2] - domain->boxlo[2]; + + // convert cell units to bohr + + for (int icell = 0; icell < 9; icell++) qm_cell[icell] *= lmp2mdi_length; +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::set_xqm() +{ + for (int i = 0; i < nqm; i++) { + xqm_mine[i][0] = 0.0; + xqm_mine[i][1] = 0.0; + xqm_mine[i][2] = 0.0; + } + + double **x = atom->x; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + xqm_mine[i][0] = x[ilocal][0]; + xqm_mine[i][1] = x[ilocal][1]; + xqm_mine[i][2] = x[ilocal][2]; + + domain->remap(xqm_mine[i]); + + xqm_mine[i][0] *= lmp2mdi_length; + xqm_mine[i][1] *= lmp2mdi_length; + xqm_mine[i][2] *= lmp2mdi_length; + } + } + + MPI_Allreduce(&xqm_mine[0][0],&xqm[0][0],3*nqm,MPI_DOUBLE,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::set_eqm() +{ + for (int i = 0; i < nqm; i++) eqm_mine[i] = 0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) eqm_mine[i] = elements[type[ilocal]]; + } + + MPI_Allreduce(eqm_mine,eqm,nqm,MPI_INT,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQM::set_tqm() +{ + for (int i = 0; i < nqm; i++) tqm_mine[i] = 0.0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) tqm_mine[i] = type[ilocal]; + } + + MPI_Allreduce(tqm_mine,tqm,nqm,MPI_INT,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- + send LAMMPS QM atom count to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQM::send_natoms() +{ + int ierr; + + // if engine suppports >NATOMS, send it + // if not, require that engine be consistent with LAMMPS + + if (natoms_exists) { + ierr = MDI_Send_command(">NATOMS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS command"); + ierr = MDI_Send(&nqm, 1, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS data"); + + } else { + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command"); } } @@ -478,26 +947,9 @@ void FixMDIQM::reallocate() void FixMDIQM::send_types() { - int n = static_cast(atom->natoms); - memset(ibuf1, 0, n * sizeof(int)); - - // use local atomID to index into ordered ibuf1 - - tagint *tag = atom->tag; - int *type = atom->type; - int nlocal = atom->nlocal; - - int index; - for (int i = 0; i < nlocal; i++) { - index = static_cast(tag[i]) - 1; - ibuf1[index] = type[i]; - } - - MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world); - int ierr = MDI_Send_command(">TYPES", mdicomm); if (ierr) error->all(FLERR, "MDI: >TYPES command"); - ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm); + ierr = MDI_Send(tqm, nqm, MDI_INT, mdicomm); if (ierr) error->all(FLERR, "MDI: >TYPES data"); } @@ -507,68 +959,31 @@ void FixMDIQM::send_types() void FixMDIQM::send_elements() { - int n = static_cast(atom->natoms); - memset(ibuf1, 0, n * sizeof(int)); - - // use local atomID to index into ordered ibuf1 - - tagint *tag = atom->tag; - int *type = atom->type; - int nlocal = atom->nlocal; - - int index; - for (int i = 0; i < nlocal; i++) { - index = static_cast(tag[i]) - 1; - ibuf1[index] = elements[type[i]]; - } - - MPI_Reduce(ibuf1, ibuf1all, n, MPI_INT, MPI_SUM, 0, world); - int ierr = MDI_Send_command(">ELEMENTS", mdicomm); if (ierr) error->all(FLERR, "MDI: >ELEMENTS command"); - ierr = MDI_Send(ibuf1all, n, MDI_INT, mdicomm); - if (ierr) error->all(FLERR, "MDI: >ELEMETNS data"); + ierr = MDI_Send(eqm, nqm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS data"); } /* ---------------------------------------------------------------------- send simulation box size and shape to MDI engine + only send CELL_DISPL if engine supports it ------------------------------------------------------------------------- */ void FixMDIQM::send_box() { - double cell[9]; - - int celldispl_exists; - int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &celldispl_exists); - if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check"); - MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world); + int ierr; 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; - cell[1] = domain->boxlo[1] * lmp2mdi_length; - cell[2] = domain->boxlo[2] * lmp2mdi_length; - ierr = MDI_Send(cell, 3, MDI_DOUBLE, mdicomm); + ierr = MDI_Send(qm_cell_displ, 3, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data"); } ierr = MDI_Send_command(">CELL", mdicomm); if (ierr) error->all(FLERR, "MDI: >CELL command"); - cell[0] = domain->boxhi[0] - domain->boxlo[0]; - cell[1] = 0.0; - cell[2] = 0.0; - cell[3] = domain->xy; - cell[4] = domain->boxhi[1] - domain->boxlo[1]; - cell[5] = 0.0; - cell[6] = domain->xz; - cell[7] = domain->yz; - cell[8] = domain->boxhi[2] - domain->boxlo[2]; - - // convert the cell units to bohr - for (int icell = 0; icell < 9; icell++) cell[icell] *= lmp2mdi_length; - - ierr = MDI_Send(cell, 9, MDI_DOUBLE, mdicomm); + ierr = MDI_Send(qm_cell, 9, MDI_DOUBLE, mdicomm); if (ierr) error->all(FLERR, "MDI: >CELL data"); } @@ -635,3 +1050,16 @@ void FixMDIQM::unit_conversions() mdi2lmp_pressure = 1.0 / lmp2mdi_pressure; } } + +/* ---------------------------------------------------------------------- + comparison function invoked by merge_sort() + void pointer contains list of atom IDs +------------------------------------------------------------------------- */ + +int compare_IDs(const int i, const int j, void *ptr) +{ + tagint *ids = (int *) ptr; + if (ids[i] < ids[j]) return -1; + if (ids[i] > ids[j]) return 1; + return 0; +} diff --git a/src/MDI/fix_mdi_qm.h b/src/MDI/fix_mdi_qm.h index 9e7c6f5789..b86fe90d93 100644 --- a/src/MDI/fix_mdi_qm.h +++ b/src/MDI/fix_mdi_qm.h @@ -28,50 +28,83 @@ namespace LAMMPS_NS { class FixMDIQM : public Fix { public: FixMDIQM(class LAMMPS *, int, char **); - ~FixMDIQM(); - int setmask(); + virtual ~FixMDIQM(); + int setmask() override; - void init(); - void setup(int); - void post_force(int); - void min_post_force(int); - double compute_scalar(); - double compute_vector(int); + void init() override; + void setup(int) override; + void setup_post_neighbor() override; + + void post_neighbor() override; + void post_force(int) override; + + void min_setup(int) override; + void min_post_neighbor() override; + void min_post_force(int) override; + + double compute_scalar() override; + double compute_vector(int) override; + double memory_usage() override; private: int nprocs; int every, virialflag, addflag, connectflag; int plugin; - int maxlocal; - int sumflag; + int sumflag,mcflag; + char *id_mcfix; + int *mc_active_ptr,*exclusion_group_ptr; int *elements; + double qm_cell[9],qm_cell_displ[3]; + double qm_energy; - int lmpunits; double qm_virial[9], qm_virial_symmetric[6]; - double **fqm; MDI_Comm mdicomm; + int natoms_exists,celldispl_exists,elements_exists,types_exists; + int stress_exists; + + int nmax; // unit conversion factors + int lmpunits; + double lmp2mdi_length, mdi2lmp_length; double lmp2mdi_energy, mdi2lmp_energy; double lmp2mdi_force, mdi2lmp_force; double lmp2mdi_pressure, mdi2lmp_pressure; - // buffers for MDI comm + // QM atom data structs - int maxbuf; - int *ibuf1, *ibuf1all; - double *buf3, *buf3all; + int nqm,nqm_last,max_nqm; + int nexclude; + + tagint *qmIDs; + int *qm2owned; + + int *eqm,*eqm_mine; + int *tqm,*tqm_mine; + double **xqm,**xqm_mine; + double **fqm; // methods void reallocate(); + + int set_nqm(); + void create_qm_list(); + void set_qm2owned(); + void set_box(); + void set_xqm(); + void set_eqm(); + void set_tqm(); + + void send_natoms(); void send_types(); void send_elements(); void send_box(); + void unit_conversions(); }; diff --git a/src/MDI/fix_mdi_qmmm.cpp b/src/MDI/fix_mdi_qmmm.cpp new file mode 100644 index 0000000000..efeafeaf84 --- /dev/null +++ b/src/MDI/fix_mdi_qmmm.cpp @@ -0,0 +1,1904 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + 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 "fix_mdi_qmmm.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "error.h" +#include "force.h" +#include "group.h" +#include "integrate.h" +#include "kspace.h" +#include "memory.h" +#include "min.h" +#include "pair.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace FixConst; + +enum { NATIVE, REAL, METAL }; // LAMMPS units which MDI supports +enum { DIRECT, POTENTIAL }; // mode of QMMM coupling + +#define MAXELEMENT 118 + +// prototype for non-class compare function for sorting QM IDs + +static int compare_IDs(const int, const int, void *); + +/* ---------------------------------------------------------------------- */ + +FixMDIQMMM::FixMDIQMMM(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +{ + // check requirements for LAMMPS to work with MDI for a QMMM engine + // atom IDs do not need to be consecutive + + if (!atom->tag_enable) + error->all(FLERR,"Fix mdi/qmmm requires atom IDs be defined"); + + if (atom->map_style == Atom::MAP_NONE) + error->all(FLERR,"Fix mdi/qmmm requires an atom map be defined"); + + // confirm LAMMPS is being run as a driver + + int role; + MDI_Get_role(&role); + if (role != MDI_DRIVER) + error->all(FLERR, "Must invoke LAMMPS as an MDI driver to use fix mdi/qmmm"); + + // mode arg + + if (strcmp(arg[3],"direct") == 0) mode = DIRECT; + else if (strcmp(arg[3],"potential") == 0) mode = POTENTIAL; + else error->all(FLERR,"Illegal fix mdi/qmmm command"); + + // optional args + + virialflag = 0; + connectflag = 1; + elements = nullptr; + + int iarg = 4; + while (iarg < narg) { + if (strcmp(arg[iarg], "virial") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qmmm 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/qmmm command"); + iarg += 2; + } else if (strcmp(arg[iarg], "connect") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal fix mdi/qmmm 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/qmmm command"); + iarg += 2; + + } else if (strcmp(arg[iarg], "elements") == 0) { + const char *symbols[] = { + "H" , "He", "Li", "Be", "B" , "C" , "N" , "O" , "F" , "Ne", + "Na", "Mg", "Al", "Si", "P" , "S" , "Cl", "Ar", "K" , "Ca", + "Sc", "Ti", "V" , "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y" , "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + "Sb", "Te", "I" , "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + "Lu", "Hf", "Ta", "W" , "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U" , "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", + "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", + "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og", + }; + + int ntypes = atom->ntypes; + if (iarg + ntypes + 1 > narg) error->all(FLERR, "Illegal fix mdi/qmmm command"); + delete[] elements; + elements = new int[ntypes + 1]; + for (int i = 1; i <= ntypes; i++) { + int anum; + for (anum = 0; anum < MAXELEMENT; anum++) + if (strcmp(arg[iarg + i],symbols[anum]) == 0) break; + if (anum == MAXELEMENT) + error->all(FLERR,"Invalid chemical element in fix mdi/qmmm command"); + elements[i] = anum + 1; + } + iarg += ntypes + 1; + } else + error->all(FLERR, "Illegal fix mdi/qmmm command"); + } + + // fix output settings are based on optional keywords + + scalar_flag = 1; + global_freq = 1; + extscalar = 1; + + if (virialflag) { + vector_flag = 1; + size_vector = 6; + extvector = 0; + } + + peratom_flag = 1; + size_peratom_cols = 3; + peratom_freq = 1; + + energy_global_flag = 1; + virial_global_flag = 1; + thermo_energy = thermo_virial = 1; + + comm_forward = 1; + comm_reverse = 1; + + // mdicomm will be initialized in init() + // cannot do here for a plugin library, b/c mdi plugin command comes later + + mdicomm = MDI_COMM_NULL; + + // set MDI unit conversion factors + + if (strcmp(update->unit_style, "real") == 0) + lmpunits = REAL; + else if (strcmp(update->unit_style, "metal") == 0) + lmpunits = METAL; + else + lmpunits = NATIVE; + + unit_conversions(); + + nprocs = comm->nprocs; + + // QM atom data + + nqm = nqm_last = max_nqm = 0; + + qmIDs = nullptr; + qm2owned = nullptr; + + eqm = nullptr; + tqm = nullptr; + xqm = nullptr; + fqm = nullptr; + qqm = nullptr; + qpotential = nullptr; + + eqm_mine = nullptr; + tqm_mine = nullptr; + xqm_mine = nullptr; + qqm_mine = nullptr; + qpotential_mine = nullptr; + + // MM atom data + + nmm = nmm_last = max_nmm = 0; + + mmIDs = nullptr; + mm2owned = nullptr; + + emm = nullptr; + tmm = nullptr; + xmm = nullptr; + fmm = nullptr; + qmm = nullptr; + + emm_mine = nullptr; + tmm_mine = nullptr; + xmm_mine = nullptr; + qmm_mine = nullptr; + + // peratom Coulombic energy + + ecoul = nullptr; + ncoulmax = 0; + + // per-atom data + + nmax = atom->nmax; + memory->create(array_atom,nmax,3,"mdi/qmmm:array_atom"); + + // initialize outputs + + qm_energy = 0.0; + for (int i = 0; i < 6; i++) { + qm_virial[i] = 0.0; + virial[i] = 0.0; + } + sumflag = 0; + + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) + array_atom[i][0] = array_atom[i][1] = array_atom[i][2] = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +FixMDIQMMM::~FixMDIQMMM() +{ + // send exit command to stand-alone engine code + // for connnectflag = 0, this is done via "mdi exit" command + // for plugin, this is done in MDIPlugin::plugin_wrapper() + + if (mdicomm != MDI_COMM_NULL && connectflag && !plugin) { + int ierr = MDI_Send_command("EXIT", mdicomm); + if (ierr) error->all(FLERR, "MDI: EXIT command"); + } + + // clean up + + delete[] elements; + + memory->destroy(qmIDs); + memory->destroy(qm2owned); + + memory->destroy(eqm); + memory->destroy(tqm); + memory->destroy(xqm); + memory->destroy(fqm); + memory->destroy(qqm); + memory->destroy(qpotential); + + memory->destroy(eqm_mine); + memory->destroy(tqm_mine); + memory->destroy(xqm_mine); + memory->destroy(qqm_mine); + memory->destroy(qpotential_mine); + + memory->destroy(mmIDs); + memory->destroy(mm2owned); + + memory->destroy(emm); + memory->destroy(tmm); + memory->destroy(xmm); + memory->destroy(fmm); + memory->destroy(qmm); + + memory->destroy(emm_mine); + memory->destroy(tmm_mine); + memory->destroy(xmm_mine); + memory->destroy(qmm_mine); + + memory->destroy(ecoul); + memory->destroy(array_atom); +} + +/* ---------------------------------------------------------------------- */ + +int FixMDIQMMM::setmask() +{ + int mask = 0; + mask |= POST_NEIGHBOR; + mask |= MIN_POST_NEIGHBOR; + if (mode == POTENTIAL) { + mask |= PRE_FORCE; + mask |= MIN_PRE_FORCE; + } + mask |= POST_FORCE; + mask |= MIN_POST_FORCE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::init() +{ + // set local mdicomm one-time only + // also set plugin = 0/1 for engine = stand-alone code vs plugin library + + if (mdicomm == MDI_COMM_NULL) { + + // this fix makes one-time connection to engine + + if (connectflag) { + + // if MDI's mdicomm not set, need to Accept_comm() with stand-alone engine + // othewise are already connected to plugin engine + + MDI_Get_communicator(&mdicomm, 0); + + if (mdicomm == MDI_COMM_NULL) { + plugin = 0; + MDI_Accept_communicator(&mdicomm); + if (mdicomm == MDI_COMM_NULL) + error->all(FLERR, "MDI unable to connect to stand-alone engine"); + + } else { + plugin = 1; + int method; + MDI_Get_method(&method, mdicomm); + 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 + + } else { + plugin = 0; + + if (lmp->mdicomm == nullptr) + error->all(FLERR, "Fix mdi/qmmm is not connected to engine via mdi connect"); + + int nbytes = sizeof(MDI_Comm); + char *ptrcomm = (char *) lmp->mdicomm; + memcpy(&mdicomm, ptrcomm, nbytes); + } + + // check which MDI commands engine supports + + int ierr = MDI_Check_command_exists("@DEFAULT", ">NATOMS", mdicomm, &natoms_exists); + if (ierr) error->all(FLERR, "MDI: >NATOMS command check"); + MPI_Bcast(&natoms_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">CELL_DISPL", mdicomm, &celldispl_exists); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command check"); + MPI_Bcast(&celldispl_exists, 1, MPI_INT, 0, world); + + 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"); + MPI_Bcast(&types_exists, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: POTENTIAL_AT_NUCLEI", mdicomm, &check1); + if (ierr) error->all(FLERR, "MDI: >POTENTIAL_AT_NUCLEI command check"); + MPI_Bcast(&check1, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: all(FLERR,"Fix mdi/qmmm potential mode not supported by MDI engine"); + } + + if (mode == DIRECT) { + int check1,check2,check3,check4; + + ierr = MDI_Check_command_exists("@DEFAULT", ">NLATTICE", mdicomm, &check1); + if (ierr) error->all(FLERR, "MDI: >NLATTICE command check"); + MPI_Bcast(&check1, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">CLATTICE", mdicomm, &check2); + if (ierr) error->all(FLERR, "MDI: >CLATTICE command check"); + MPI_Bcast(&check2, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">LATTICE", mdicomm, &check3); + if (ierr) error->all(FLERR, "MDI: >LATTICE command check"); + MPI_Bcast(&check3, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", "all(FLERR, "MDI: all(FLERR,"Fix mdi/qmmm direct mode not supported by MDI engine"); + + ierr = MDI_Check_command_exists("@DEFAULT", ">LATTICE_ELEMENTS", mdicomm, &check1); + if (ierr) error->all(FLERR, "MDI: >LATTICE_ELEMENTS command check"); + MPI_Bcast(&check1, 1, MPI_INT, 0, world); + + ierr = MDI_Check_command_exists("@DEFAULT", ">LATTICE_TYPES", mdicomm, &check2); + if (ierr) error->all(FLERR, "MDI: >LATTICE_TYPES command check"); + MPI_Bcast(&check2, 1, MPI_INT, 0, world); + + if (elements_exists && !check1) + error->all(FLERR,"Fix mdi/qmmm direct mode elements not supported by MDI engine"); + if (types_exists && !check2) + error->all(FLERR,"Fix mdi/qmmm direct mode types not supported by MDI engine"); + } + } + + // require per-atom charge + // POTENTIAL mode requires pair style to calculate only Coulombic interactions + // can be in conjunction with KSpace solver + + if (!atom->q_flag) error->all(FLERR,"Fix mdi/qmmm requires per-atom charge"); + + if (mode == POTENTIAL) { + if (!force->pair) error->all(FLERR,"Fix mdi/qmmm potential requires a pair style"); + pair_coul = force->pair_match("coul/cut",1,0); + if (!pair_coul) pair_coul = force->pair_match("coul/long",1,0); + if (!pair_coul) pair_coul = force->pair_match("coul/msm",1,0); + if (!pair_coul) error->all(FLERR,"Fix mdi/qmmm potential requires Coulomb-only pair sub-style"); + } + + // determine whether a new vs incremental QMMM calc is needed + // new if first run or if + // QM/MM atom counts or QM/MM elements/types or box has changed between runs + // otherwise incremental = subsequent run of same system + + int new_system = 0; + + // check if count of QM or MM atoms has changed + // on first run, old counts are 0 + + int nqm_old = nqm; + nqm = set_nqm(); + + if (nqm != nqm_old) { + if (nqm > max_nqm) reallocate_qm(); + create_qm_list(); + set_qm2owned(); + new_system = 1; + } + + int nmm_old = nmm; + nmm = set_nmm(); + + if (nmm != nmm_old) { + if (nmm > max_nmm) reallocate_mm(); + create_mm_list(); + set_mm2owned(); + new_system = 1; + } + + // check if box has changed + + if (new_system) set_box(); + else { + double old_cell[9],old_cell_displ[3]; + memcpy(old_cell,qm_cell,9*sizeof(double)); + memcpy(old_cell_displ,qm_cell_displ,3*sizeof(double)); + set_box(); + for (int i = 0; i < 9; i++) + if (qm_cell[i] != old_cell[i]) new_system = 1; + for (int i = 0; i < 3; i++) + if (qm_cell_displ[i] != old_cell_displ[i]) new_system = 1; + } + + // check if QM or MM atom elements or types have changed + + if (elements && elements_exists) { + if (new_system) { + set_eqm(); + if (mode == DIRECT) set_emm(); + } else { + int *eqm_old; + memory->create(eqm_old,nqm,"mdi/qmmm:eqm_old"); + memcpy(eqm_old,eqm,nqm*sizeof(int)); + set_eqm(); + for (int i = 0; i < nqm; i++) + if (eqm[i] != eqm_old[i]) new_system = 1; + memory->destroy(eqm_old); + + if (mode == DIRECT) { + int *emm_old; + memory->create(emm_old,nmm,"mdi/qmmm:emm_old"); + memcpy(emm_old,emm,nmm*sizeof(int)); + set_emm(); + for (int i = 0; i < nmm; i++) + if (emm[i] != emm_old[i]) new_system = 1; + memory->destroy(emm_old); + } + } + + } else if (types_exists) { + if (new_system) { + set_tqm(); + if (mode == DIRECT) set_tmm(); + } else { + int *tqm_old; + memory->create(tqm_old,nqm,"mdi/qmmm:tqm_old"); + memcpy(tqm_old,tqm,nqm*sizeof(int)); + set_tqm(); + for (int i = 0; i < nqm; i++) + if (tqm[i] != tqm_old[i]) new_system = 1; + memory->destroy(tqm_old); + + if (mode == DIRECT) { + int *tmm_old; + memory->create(tmm_old,nmm,"mdi/qmmm:tmm_old"); + memcpy(tmm_old,tmm,nmm*sizeof(int)); + set_tmm(); + for (int i = 0; i < nmm; i++) + if (tmm[i] != tmm_old[i]) new_system = 1; + memory->destroy(tmm_old); + } + } + } + + // if new system, send setup info to MDI engine + // values that often won't change for QMMM simulations + // if not sending elements or types, assume engine initialized itself + + if (new_system) { + send_natoms_qm(); + send_box(); + if (elements && elements_exists) send_elements_qm(); + else if (types_exists) send_types_qm(); + nqm_last = nqm; + + if (mode == DIRECT) { + send_natoms_mm(); + if (elements && elements_exists) send_elements_mm(); + else if (types_exists) send_types_mm(); + set_qmm(); + send_charges_mm(); + } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::setup(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::setup_post_neighbor() +{ + post_neighbor(); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::setup_pre_force(int vflag) +{ + pre_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::post_neighbor() +{ + set_qm2owned(); + set_mm2owned(); +} + +/* ---------------------------------------------------------------------- + only called in POTENTIAL mode + (1) calculate Coulomb potential for each QM atom + (2) send info on QM atoms to QM code + (3) invoke the QM solver + (4) receive results from QM code +---------------------------------------------------------------------- */ + +void FixMDIQMMM::pre_force(int vflag) +{ + int ilocal,jlocal; + double rsq; + double delta[3]; + + // invoke pair hybrid sub-style pair coulomb and Kspace directly + // set eflag = 2 so they calculate per-atom energy + + pair_coul->compute(2,0); + double *eatom_pair = pair_coul->eatom; + + double *eatom_kspace = nullptr; + if (force->kspace) { + force->kspace->compute(2,0); + eatom_kspace = force->kspace->eatom; + } + + // allocate ecoul for owned + ghost atoms + // ghost atoms values only used if newton_pair is set + + if (atom->nmax > ncoulmax) { + memory->destroy(ecoul); + ncoulmax = atom->nmax; + memory->create(ecoul,ncoulmax,"mdi/qmmm:ecoul"); + } + + // ecoul = per-atom energy for my owned atoms + // if newton_pair, also do reverse_comm for ghost atom contribution + + int nlocal = atom->nlocal; + int ntotal = nlocal; + if (force->newton_pair) ntotal += atom->nghost; + + for (int i = 0; i < ntotal; i++) + ecoul[i] = eatom_pair[i]; + + if (force->newton_pair) comm->reverse_comm(this); + + if (force->kspace) { + for (int i = 0; i < nlocal; i++) + ecoul[i] += eatom_kspace[i]; + } + + // setup QM inputs: xqm and qpotential + // xqm = atom coords, mapped into periodic box + // qpotential[i] = Coulomb potential for each atom + // 2 * (eatom[i] from pair_coul + kspace) / Qi + // factor of 2 comes from need to double count energy for each atom + // set for owned atoms, then MPI_Allreduce + // subtract Qj/Rij energy for QM I interacting with all other QM J atoms + // use xqm_mine and qqm_mine for all QM atoms + + set_xqm(0); + set_qqm(); + + for (int i = 0; i < nqm; i++) qpotential_mine[i] = 0.0; + + double *q = atom->q; + double qqrd2e = force->qqrd2e; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + if (q[ilocal] == 0.0) qpotential_mine[i] = 0.0; + else qpotential_mine[i] = 2.0 * ecoul[ilocal] / q[ilocal]; + } + } + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + for (int j = 0; j < nqm; j++) { + if (j == i) continue; + delta[0] = xqm[i][0] - xqm[j][0]; + delta[1] = xqm[i][1] - xqm[j][1]; + delta[2] = xqm[i][2] - xqm[j][2]; + domain->minimum_image_once(delta); + rsq = delta[0]*delta[0] + delta[1]*delta[1] + delta[2]*delta[2]; + qpotential_mine[i] -= qqrd2e * qqm[j] / sqrt(rsq); + } + } + } + + MPI_Allreduce(qpotential_mine,qpotential,nqm,MPI_DOUBLE,MPI_SUM,world); + + // unit conversion from LAMMPS to MDI + // must be done here, rather than in set_xqm() + + for (int i = 0; i < nqm; i++) { + xqm[i][0] *= lmp2mdi_length; + xqm[i][1] *= lmp2mdi_length; + xqm[i][2] *= lmp2mdi_length; + qpotential[i] *= lmp2mdi_energy; + } + + // send info to MDI engine with QM atom info + // first request for results triggers QM calculation + // QM atoms must be in order of ascending atom ID + // inputs: + // xqm = atom coords + // qpotential = vector of zeroes for AIMD + // outputs: + // fqm = forces on QM atoms + // qqm = new charges on QM atoms + // qm_energy = QM contribution to energy of entire system + + //if (comm->me == 0) utils::logmesg(lmp, "Invoking QM code ...\n"); + + //MPI_Barrier(world); + //double tstart = platform::walltime(); + + int ierr; + + // if simulation box dynamically changes, send current box to MDI engine + + if (domain->box_change_size || domain->box_change_shape) { + set_box(); + send_box(); + } + + // send current coords of QM atoms to MDI engine + + ierr = MDI_Send_command(">COORDS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >COORDS command"); + ierr = MDI_Send(&xqm[0][0], 3 * nqm, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >COORDS data"); + + // send Coulomb potential of QM atoms to MDI engine + + ierr = MDI_Send_command(">POTENTIAL_AT_NUCLEI", mdicomm); + if (ierr) error->all(FLERR, "MDI: >POTENTIAL_AT_NUCLEI command"); + ierr = MDI_Send(qpotential, nqm, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >POTENTIAL_AT_NUCLEI data"); + + // request QM potential energy from MDI engine + // this triggers engine to perform QM calculation + // qm_energy = fix output for global QM energy + + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: me == 0) + // utils::logmesg(lmp, " time = {:.3f} seconds\n", + // platform::walltime() - tstart); + + // reset owned charges to QM values + // communicate changes to ghost atoms + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) q[ilocal] = qqm[i]; + } + + comm->forward_comm(this); + + // array_atom = fix output for peratom QM forces + // zero array_atom first for MM atoms + + for (int i = 0; i < nlocal; i++) { + array_atom[i][0] = 0.0; + array_atom[i][1] = 0.0; + array_atom[i][2] = 0.0; + } + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + array_atom[ilocal][0] = fqm[i][0] * mdi2lmp_force; + array_atom[ilocal][1] = fqm[i][1] * mdi2lmp_force; + array_atom[ilocal][2] = fqm[i][2] * mdi2lmp_force; + } + } + + // qm_virial_symmetric = fix output for global QM virial + // MDI defines virial tensor as intensive (divided by volume), LAMMPS does not + + if (vflag && virialflag && stress_exists) { + 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; + + // multiply by volume to make it extensive + // divide by nprocs so each proc stores a portion + // this is b/c ComputePressure expects this as input from a fix + // it will do an MPI_Allreduce and divide by volume + + double volume; + if (domain->dimension == 2) + 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; + } + + // reset LAMMPS forces to zero + // NOTE: what about check in force_clear() for external_force_clear = OPENMP ? + // NOTE: what will whichflag be for single snapshot compute of QMMM forces ? + + if (update->whichflag == 1) + update->integrate->force_clear(); + else if (update->whichflag == 2) + update->minimize->force_clear(); +} + +/* ---------------------------------------------------------------------- + different methods needed for DIRECT vs POTENTIAL mode +---------------------------------------------------------------------- */ + +void FixMDIQMMM::post_force(int vflag) +{ + if (mode == DIRECT) post_force_direct(vflag); + else if (mode == POTENTIAL) post_force_potential(vflag); +} + +/* ---------------------------------------------------------------------- + only called in DIRECT mode + (1) send info on QM atoms to QM code + (2) invoke the QM solver + (3) receive results from QM code +---------------------------------------------------------------------- */ + +void FixMDIQMMM::post_force_direct(int vflag) +{ + // setup QM inputs: xqm = atom coords + // setup MM inputs: xmm = atom coords + + set_xqm(1); + set_xmm(); + + // MDI communication with engine + // first request for results triggers QM calculation + // inputs: xqm, xmm + // outputs: qm_energy, fqm, fmm + + //if (comm->me == 0) utils::logmesg(lmp, "Invoking QM code ...\n"); + + //MPI_Barrier(world); + //double tstart = platform::walltime(); + + int ierr; + + // if simulation box dynamically changes, send current box to MDI engine + + if (domain->box_change_size || domain->box_change_shape) { + set_box(); + send_box(); + } + + // send current coords of QM atoms to MDI engine + + ierr = MDI_Send_command(">COORDS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >COORDS command"); + ierr = MDI_Send(&xqm[0][0], 3 * nqm, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >COORDS data"); + + // send current coords of MM atoms to MDI engine + + ierr = MDI_Send_command(">CLATTICE", mdicomm); + if (ierr) error->all(FLERR, "MDI: >CLATTICE command"); + ierr = MDI_Send(&xmm[0][0], 3 * nmm, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >CLATTICE data"); + + // request QM potential energy from MDI engine + // this triggers engine to perform QM calculation + // qm_energy = fix output for global QM energy + + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: me == 0) + // utils::logmesg(lmp, " time = {:.3f} seconds\n", + // platform::walltime() - tstart); + + // array_atom = fix output for peratom QM and MM forces + + int ilocal; + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + array_atom[ilocal][0] = fqm[i][0] * mdi2lmp_force; + array_atom[ilocal][1] = fqm[i][1] * mdi2lmp_force; + array_atom[ilocal][2] = fqm[i][2] * mdi2lmp_force; + } + } + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) { + array_atom[ilocal][0] = fmm[i][0] * mdi2lmp_force; + array_atom[ilocal][1] = fmm[i][1] * mdi2lmp_force; + array_atom[ilocal][2] = fmm[i][2] * mdi2lmp_force; + } + } + + // add fqm and fmm to LAMMPS forces on respective atoms + + double **f = atom->f; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + f[ilocal][0] += fqm[i][0] * mdi2lmp_force; + f[ilocal][1] += fqm[i][1] * mdi2lmp_force; + f[ilocal][2] += fqm[i][2] * mdi2lmp_force; + } + } + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) { + f[ilocal][0] += fmm[i][0] * mdi2lmp_force; + f[ilocal][1] += fmm[i][1] * mdi2lmp_force; + f[ilocal][2] += fmm[i][2] * mdi2lmp_force; + } + } + + // qm_virial_symmetric = fix output for global QM virial + // MDI defines virial tensor as intensive (divided by volume), LAMMPS does not + + if (vflag && virialflag && stress_exists) { + 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; + + // set fix->virial + // multiply by volume to make it extensive + // divide by nprocs so each proc stores a portion + // this is b/c ComputePressure expects this as input from a fix + // it will do an MPI_Allreduce and divide by volume + + double volume; + if (domain->dimension == 2) + 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; + } +} + +/* ---------------------------------------------------------------------- + only called in POTENTIAL mode + add QM forces to QM atoms + called after LAMMPS re-computes all MM forces with new QM charges +---------------------------------------------------------------------- */ + +void FixMDIQMMM::post_force_potential(int /*vflag*/) +{ + // int ilocal,jlocal; + // double rsq,r2inv,rinv,fpair; + // double delta[3]; + + // subtract pairwise QM energy and forces from energy and forces + // LAMMPS just computed for all atoms + // double loop over all QM pairs, 2nd loop starts at i+1 to include pair once + // if I own either or both atoms in pair, compute pairwise Coulomb term + // subtract force only from owned atoms + // subtract half or all energy from qmenergy + // this effectively subtract energy from total = pair + kspace + fix + + // NOTE: some codes like NWChem may perform this operation themselves + // need to have a fix mdi/qmmm option for this, or different mode ? + + /* + double **x = atom->x; + double **f = atom->f; + double *q = atom->q; + int nlocal = atom->nlocal; + double qqrd2e = force->qqrd2e; + + double eqm_mine = 0.0; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + for (int j = i+1; j < nqm; j++) { + jlocal = qm2owned[j]; + + // skip if neither atom is owned + + if (ilocal < 0 && jlocal < 0) continue; + + delta[0] = xqm[i][0] - xqm[j][0]; + delta[1] = xqm[i][1] - xqm[j][1]; + delta[2] = xqm[i][2] - xqm[j][2]; + domain->minimum_image_once(delta); + rsq = delta[0]*delta[0] + delta[1]*delta[1] + delta[2]*delta[2]; + r2inv = 1.0/rsq; + rinv = sqrt(r2inv); + fpair = qqrd2e * qqm[i]*qqm[j]*rinv*r2inv; + + // adjust forces on ilocal and/or jlocal only if they are owned atoms + + if (ilocal >= 0) { + f[ilocal][0] -= delta[0]*fpair; + f[ilocal][1] -= delta[1]*fpair; + f[ilocal][2] -= delta[2]*fpair; + } + if (jlocal >= 0) { + f[jlocal][0] += delta[0]*fpair; + f[jlocal][1] += delta[1]*fpair; + f[jlocal][2] += delta[2]*fpair; + } + + // adjust energy using efactor + // efactor = 1.0 if both are owned atoms, 0.5 if only one is owned + + double efactor = 0.5; + if (ilocal >= 0 && jlocal >= 0.0) efactor = 1.0; + eqm_mine += efactor * qqrd2e * qqm[i]*qqm[j]*rinv; + } + } + + // sum eqm_mine across procs, use it to adjust qmenergy + + double eqm; + MPI_Allreduce(&eqm_mine,&eqm,1,MPI_DOUBLE,MPI_SUM,world); + + qmenergy -= eqm; + */ + + // add previously requested QM forces to owned QM atoms + // do this now, after LAMMPS forces have been re-computed with new QM charges + + double **f = atom->f; + + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + f[ilocal][0] += fqm[i][0] * mdi2lmp_force; + f[ilocal][1] += fqm[i][1] * mdi2lmp_force; + f[ilocal][2] += fqm[i][2] * mdi2lmp_force; + } + } + + // trigger per-atom energy computation on next step by pair/kspace + // NOTE: is this needed ? + // only if needed for this fix to calc per-atom forces + // or needed for this fix to output global (or per-atom) energy + + // c_pe->addstep(update->ntimestep+1); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::min_setup(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::min_post_neighbor() +{ + post_neighbor(); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::min_pre_force(int vflag) +{ + pre_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::min_post_force(int vflag) +{ + post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ + +int FixMDIQMMM::pack_forward_comm(int n, int *list, double *buf, + int /*pbc_flag*/, int * /*pbc*/) +{ + int i,j,m; + + double *q = atom->q; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = q[j]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::unpack_forward_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + + double *q = atom->q; + + for (i = first; i < last; i++) q[i] = buf[m++]; +} + +/* ---------------------------------------------------------------------- */ + +int FixMDIQMMM::pack_reverse_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) buf[m++] = ecoul[i]; + return m; +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::unpack_reverse_comm(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + ecoul[j] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- + energy from MDI engine +------------------------------------------------------------------------- */ + +double FixMDIQMMM::compute_scalar() +{ + return qm_energy; +} + +/* ---------------------------------------------------------------------- + virial from MDI engine +------------------------------------------------------------------------- */ + +double FixMDIQMMM::compute_vector(int n) +{ + return qm_virial_symmetric[n]; +} + +/* ---------------------------------------------------------------------- + memory usage +------------------------------------------------------------------------- */ + +double FixMDIQMMM::memory_usage() +{ + double bytes = 0.0; + bytes += (double)ncoulmax * sizeof(double); + bytes += (double)(3*3 + 4) * nqm * sizeof(double); // fpoint QM arrays/vecs + bytes += nqm * sizeof(tagint); // qmIDs + bytes += nqm * sizeof(int); // qm2owned + return bytes; +} + +// ---------------------------------------------------------------------- +// ---------------------------------------------------------------------- +// private methods for this fix +// ---------------------------------------------------------------------- +// ---------------------------------------------------------------------- + +/* ---------------------------------------------------------------------- + reallocate storage for QM atoms +------------------------------------------------------------------------- */ + +void FixMDIQMMM::reallocate_qm() +{ + max_nqm = nqm; + + memory->destroy(qmIDs); + memory->destroy(qm2owned); + + memory->destroy(eqm); + memory->destroy(tqm); + memory->destroy(xqm); + memory->destroy(fqm); + memory->destroy(qqm); + memory->destroy(qpotential); + + memory->destroy(eqm_mine); + memory->destroy(tqm_mine); + memory->destroy(xqm_mine); + memory->destroy(qqm_mine); + memory->destroy(qpotential_mine); + + memory->create(qmIDs,max_nqm,"mdi/qmmm:qmIDs"); + memory->create(qm2owned,max_nqm,"mdi/qmmm:qm2owned"); + + memory->create(eqm,max_nqm,"mdi/qmmm:eqm"); + memory->create(tqm,max_nqm,"mdi/qmmm:tqm"); + memory->create(xqm,max_nqm,3,"mdi/qmmm:xqm"); + memory->create(fqm,max_nqm,3,"mdi/qmmm:fqm"); + memory->create(qqm,max_nqm,"mdi/qmmm:qqm"); + memory->create(qpotential,max_nqm,"mdi/qmmm:qpotential"); + + memory->create(eqm_mine,max_nqm,"mdi/qmmm:eqm_mine"); + memory->create(tqm_mine,max_nqm,"mdi/qmmm:tqm_mine"); + memory->create(xqm_mine,max_nqm,3,"mdi/qmmm:xqm_mine"); + memory->create(qqm_mine,max_nqm,"mdi/qmmm:qqm_mine"); + memory->create(qpotential_mine,max_nqm,"mdi/qmmm:qpotential_mine"); +} + +/* ---------------------------------------------------------------------- + reallocate storage for MM atoms +------------------------------------------------------------------------- */ + +void FixMDIQMMM::reallocate_mm() +{ + max_nmm = nmm; + + memory->destroy(mmIDs); + memory->destroy(mm2owned); + + memory->destroy(emm); + memory->destroy(tmm); + memory->destroy(xmm); + memory->destroy(qmm); + memory->destroy(fmm); + + memory->destroy(emm_mine); + memory->destroy(tmm_mine); + memory->destroy(xmm_mine); + memory->destroy(qmm_mine); + + memory->create(mmIDs,max_nmm,"mdi/qmmm:mmIDs"); + memory->create(mm2owned,max_nmm,"mdi/qmmm:mm2owned"); + + memory->create(emm,max_nmm,"mdi/qmmm:emm"); + memory->create(tmm,max_nmm,"mdi/qmmm:tmm"); + memory->create(xmm,max_nmm,3,"mdi/qmmm:xmm"); + memory->create(qmm,max_nmm,"mdi/qmmm:qmm"); + memory->create(fmm,max_nmm,3,"mdi/qmmm:fmm"); + + memory->create(emm_mine,max_nmm,"mdi/qmmm:emm_mine"); + memory->create(tmm_mine,max_nmm,"mdi/qmmm:tmm_mine"); + memory->create(xmm_mine,max_nmm,3,"mdi/qmmm:xmm_mine"); + memory->create(qmm_mine,max_nmm,"mdi/qmmm:qmm_mine"); +} + +/* ---------------------------------------------------------------------- + ncount = # of QM atoms = # in fix group + return ncount to set nqm +------------------------------------------------------------------------- */ + +int FixMDIQMMM::set_nqm() +{ + bigint ngroup = group->count(igroup); + + // require 3*nqm be a small INT, so can MPI_Allreduce QM values + + if (3*ngroup > MAXSMALLINT) + error->all(FLERR,"Fix mdi/qmmm has too many quantum atoms"); + + // error if nqm = 0 + // error if nqm = natoms, should use fix mdi/qm instead + + if (ngroup == 0) error->all(FLERR,"Fix mdi/qmmm has no atoms in quantum group"); + if (ngroup == atom->natoms) error->all(FLERR,"Fix mdi/qmmm has all atoms in quantum group"); + + int ncount = ngroup; + return ncount; +} + +/* ---------------------------------------------------------------------- + ncount = # of MM atoms = all non-QM atoms + return ncount to set nmm +------------------------------------------------------------------------- */ + +int FixMDIQMMM::set_nmm() +{ + // require 3*nmm be a small INT, so can MPI_Allreduce xmm + + if (3*(atom->natoms-nqm) > MAXSMALLINT) + error->all(FLERR,"Fix mdi/qmmm has too many classical atoms"); + + int ncount = atom->natoms - nqm; + return ncount; +} + +/* ---------------------------------------------------------------------- + create sorted list of QM atom IDs + ignore excluded atoms if exclude flag if set +------------------------------------------------------------------------- */ + +void FixMDIQMMM::create_qm_list() +{ + // qmIDs_mine = list of nqm_mine QM atom IDs I own + // qmIDs = IDs of all QM atoms in ascending order + // qmIDs created by allgather of qmIDs_mine + + tagint *tag = atom->tag; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + int nqm_mine = 0; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) nqm_mine++; + + tagint *qmIDs_mine; + memory->create(qmIDs_mine,nqm_mine,"mdi/qmmm:qmIDs_mine"); + + nqm_mine = 0; + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) qmIDs_mine[nqm_mine++] = tag[i]; + + int *recvcounts,*displs,*listall; + memory->create(recvcounts,nprocs,"mdi/qmmm:recvcounts"); + memory->create(displs,nprocs,"mdi/qmmm:displs"); + + MPI_Allgather(&nqm_mine,1,MPI_INT,recvcounts,1,MPI_INT,world); + + displs[0] = 0; + for (int iproc = 1; iproc < nprocs; iproc++) + displs[iproc] = displs[iproc-1] + recvcounts[iproc-1]; + + MPI_Allgatherv(qmIDs_mine,nqm_mine,MPI_LMP_TAGINT,qmIDs,recvcounts,displs, + MPI_LMP_TAGINT,world); + + memory->destroy(qmIDs_mine); + memory->destroy(recvcounts); + memory->destroy(displs); + + // sort qmIDs via merge sort + + int *order; + tagint *qmIDs_sort; + + memory->create(order,nqm,"mdi/qmmm:order"); + memory->create(qmIDs_sort,nqm,"mdi/qmmm:qmIDs_sort"); + + for (int i = 0; i < nqm; i++) { + qmIDs_sort[i] = qmIDs[i]; + order[i] = i; + } + + utils::merge_sort(order,nqm,(void *) qmIDs_sort,compare_IDs); + + int j; + for (int i = 0; i < nqm; i++) { + j = order[i]; + qmIDs_sort[i] = qmIDs[j]; + } + + memcpy(qmIDs,qmIDs_sort,nqm*sizeof(tagint)); + + memory->destroy(order); + memory->destroy(qmIDs_sort); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::create_mm_list() +{ + // mmIDs_mine = list of nmm_mine MM atom IDs I own + // mmIDs = IDs of all MM atoms in ascending order + // mmIDs created by allgather of mmIDs_mine + + tagint *tag = atom->tag; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + int nmm_mine = 0; + for (int i = 0; i < nlocal; i++) + if (!(mask[i] & groupbit)) nmm_mine++; + + tagint *mmIDs_mine; + memory->create(mmIDs_mine,nmm_mine,"mdi/qmmm:mmIDs_mine"); + + nmm_mine = 0; + for (int i = 0; i < nlocal; i++) + if (!(mask[i] & groupbit)) mmIDs_mine[nmm_mine++] = tag[i]; + + int *recvcounts,*displs,*listall; + memory->create(recvcounts,nprocs,"mdi/qmmm:recvcounts"); + memory->create(displs,nprocs,"mdi/qmmm:displs"); + + MPI_Allgather(&nmm_mine,1,MPI_INT,recvcounts,1,MPI_INT,world); + + displs[0] = 0; + for (int iproc = 1; iproc < nprocs; iproc++) + displs[iproc] = displs[iproc-1] + recvcounts[iproc-1]; + + MPI_Allgatherv(mmIDs_mine,nmm_mine,MPI_LMP_TAGINT,mmIDs,recvcounts,displs, + MPI_LMP_TAGINT,world); + + memory->destroy(mmIDs_mine); + memory->destroy(recvcounts); + memory->destroy(displs); + + // sort mmIDs via merge sort + + int *order; + tagint *mmIDs_sort; + + memory->create(order,nmm,"mdi/qmmm:order"); + memory->create(mmIDs_sort,nmm,"mdi/qmmm:mmIDs_sort"); + + for (int i = 0; i < nmm; i++) { + mmIDs_sort[i] = mmIDs[i]; + order[i] = i; + } + + utils::merge_sort(order,nmm,(void *) mmIDs_sort,compare_IDs); + + int j; + for (int i = 0; i < nmm; i++) { + j = order[i]; + mmIDs_sort[i] = mmIDs[j]; + } + + memcpy(mmIDs,mmIDs_sort,nmm*sizeof(tagint)); + + memory->destroy(order); + memory->destroy(mmIDs_sort); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_qm2owned() +{ + // qm2owned[i] = index of local atom for each of nqm QM atoms + // IDs of QM atoms are stored in qmIDs + // index = -1 if this proc does not own the atom + + int nlocal = atom->nlocal; + int index; + + for (int i = 0; i < nqm; i++) { + index = atom->map(qmIDs[i]); + if (index >= nlocal) qm2owned[i] = -1; + else qm2owned[i] = index; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_mm2owned() +{ + // mm2owned[i] = index of local atom for each of nmm MM atoms + // IDs of MM atoms are stored in mmIDs + // index = -1 if this proc does not own the atom + + int nlocal = atom->nlocal; + int index; + + for (int i = 0; i < nmm; i++) { + index = atom->map(mmIDs[i]); + if (index >= nlocal) mm2owned[i] = -1; + else mm2owned[i] = index; + } +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_box() +{ + qm_cell_displ[0] = domain->boxlo[0] * lmp2mdi_length; + qm_cell_displ[1] = domain->boxlo[1] * lmp2mdi_length; + qm_cell_displ[2] = domain->boxlo[2] * lmp2mdi_length; + + qm_cell[0] = domain->boxhi[0] - domain->boxlo[0]; + qm_cell[1] = 0.0; + qm_cell[2] = 0.0; + qm_cell[3] = domain->xy; + qm_cell[4] = domain->boxhi[1] - domain->boxlo[1]; + qm_cell[5] = 0.0; + qm_cell[6] = domain->xz; + qm_cell[7] = domain->yz; + qm_cell[8] = domain->boxhi[2] - domain->boxlo[2]; + + // convert cell units to bohr + + for (int icell = 0; icell < 9; icell++) qm_cell[icell] *= lmp2mdi_length; +} + + +/* ---------------------------------------------------------------------- + fill xqm with QM atom coords + if convert, perform LAMMPS to MDI unit conversion + else no conver (used by POTENTIAL mode to subtract QM/QM Coulombics) +---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_xqm(int convert) +{ + for (int i = 0; i < nqm; i++) { + xqm_mine[i][0] = 0.0; + xqm_mine[i][1] = 0.0; + xqm_mine[i][2] = 0.0; + } + + double **x = atom->x; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) { + xqm_mine[i][0] = x[ilocal][0]; + xqm_mine[i][1] = x[ilocal][1]; + xqm_mine[i][2] = x[ilocal][2]; + + domain->remap(xqm_mine[i]); + + if (convert) { + xqm_mine[i][0] *= lmp2mdi_length; + xqm_mine[i][1] *= lmp2mdi_length; + xqm_mine[i][2] *= lmp2mdi_length; + } + } + } + + MPI_Allreduce(&xqm_mine[0][0],&xqm[0][0],3*nqm,MPI_DOUBLE,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_eqm() +{ + for (int i = 0; i < nqm; i++) eqm_mine[i] = 0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) eqm_mine[i] = elements[type[ilocal]]; + } + + MPI_Allreduce(eqm_mine,eqm,nqm,MPI_INT,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_tqm() +{ + for (int i = 0; i < nqm; i++) tqm_mine[i] = 0.0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) tqm_mine[i] = type[ilocal]; + } + + MPI_Allreduce(tqm_mine,tqm,nqm,MPI_INT,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_qqm() +{ + for (int i = 0; i < nqm; i++) qqm_mine[i] = 0.0; + + double *q = atom->q; + int ilocal; + + for (int i = 0; i < nqm; i++) { + ilocal = qm2owned[i]; + if (ilocal >= 0) qqm_mine[i] = q[ilocal]; + } + + MPI_Allreduce(qqm_mine,qqm,nqm,MPI_DOUBLE,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_xmm() +{ + for (int i = 0; i < nmm; i++) { + xmm_mine[i][0] = 0.0; + xmm_mine[i][1] = 0.0; + xmm_mine[i][2] = 0.0; + } + + double **x = atom->x; + int ilocal; + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) { + xmm_mine[i][0] = x[ilocal][0]; + xmm_mine[i][1] = x[ilocal][1]; + xmm_mine[i][2] = x[ilocal][2]; + + domain->remap(xmm_mine[i]); + + xmm_mine[i][0] *= lmp2mdi_length; + xmm_mine[i][1] *= lmp2mdi_length; + xmm_mine[i][2] *= lmp2mdi_length; + } + } + + MPI_Allreduce(&xmm_mine[0][0],&xmm[0][0],3*nmm,MPI_DOUBLE,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_emm() +{ + for (int i = 0; i < nmm; i++) emm_mine[i] = 0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) emm_mine[i] = elements[type[ilocal]]; + } + + MPI_Allreduce(emm_mine,emm,nmm,MPI_INT,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_tmm() +{ + for (int i = 0; i < nmm; i++) tmm_mine[i] = 0; + + int *type = atom->type; + int ilocal; + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) tmm_mine[i] = type[ilocal]; + } + + MPI_Allreduce(tmm_mine,tmm,nmm,MPI_INT,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- */ + +void FixMDIQMMM::set_qmm() +{ + for (int i = 0; i < nmm; i++) qmm_mine[i] = 0.0; + + double *q = atom->q; + int ilocal; + + for (int i = 0; i < nmm; i++) { + ilocal = mm2owned[i]; + if (ilocal >= 0) qmm_mine[i] = q[ilocal]; + } + + MPI_Allreduce(qmm_mine,qmm,nmm,MPI_DOUBLE,MPI_SUM,world); +} + +/* ---------------------------------------------------------------------- + send LAMMPS QM atom count to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_natoms_qm() +{ + int ierr; + + // if engine suppports >NATOMS, send it + // if not, require that engine be consistent with LAMMPS + + if (natoms_exists) { + ierr = MDI_Send_command(">NATOMS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS command"); + ierr = MDI_Send(&nqm, 1, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >NATOMS data"); + + + } else { + ierr = MDI_Send_command("all(FLERR, "MDI: all(FLERR, "MDI: all(FLERR, "MDI: Engine has wrong atom count and does not support >NATOMS command"); + } +} + +/* ---------------------------------------------------------------------- + send QM atom types to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_types_qm() +{ + int ierr = MDI_Send_command(">TYPES", mdicomm); + if (ierr) error->all(FLERR, "MDI: >TYPES command"); + ierr = MDI_Send(tqm, nqm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >TYPES data"); +} + +/* ---------------------------------------------------------------------- + send QM elements to MDI engine = atomic numbers for each type +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_elements_qm() +{ + int ierr = MDI_Send_command(">ELEMENTS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS command"); + ierr = MDI_Send(eqm, nqm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >ELEMENTS data"); +} + +/* ---------------------------------------------------------------------- + send simulation box size and shape to MDI engine + only send CELL_DISPL if engine supports it +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_box() +{ + int ierr; + + if (celldispl_exists) { + ierr = MDI_Send_command(">CELL_DISPL", mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL command"); + ierr = MDI_Send(qm_cell_displ, 3, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL_DISPL data"); + } + + ierr = MDI_Send_command(">CELL", mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL command"); + ierr = MDI_Send(qm_cell, 9, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >CELL data"); +} + +/* ---------------------------------------------------------------------- + send LAMMPS MM atom count to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_natoms_mm() +{ + int ierr = MDI_Send_command(">NLATTICE", mdicomm); + if (ierr) error->all(FLERR, "MDI: >NLATTICE command"); + ierr = MDI_Send(&nmm, 1, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >NLATTICE data"); +} + +/* ---------------------------------------------------------------------- + send MM atom types to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_types_mm() +{ + int ierr = MDI_Send_command(">LATTICE_TYPES", mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_TYPES command"); + ierr = MDI_Send(tqm, nqm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_TYPES data"); +} + +/* ---------------------------------------------------------------------- + send MM elements to MDI engine = atomic numbers for each type +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_elements_mm() +{ + int ierr = MDI_Send_command(">LATTICE_ELEMENTS", mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_ELEMENTS command"); + ierr = MDI_Send(emm, nmm, MDI_INT, mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE_ELEMENTS data"); +} + +/* ---------------------------------------------------------------------- + send MM charges to MDI engine +------------------------------------------------------------------------- */ + +void FixMDIQMMM::send_charges_mm() +{ + int ierr = MDI_Send_command(">LATTICE", mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE command"); + ierr = MDI_Send(qmm, nmm, MDI_DOUBLE, mdicomm); + if (ierr) error->all(FLERR, "MDI: >LATTICE data"); +} + +/* ---------------------------------------------------------------------- + MDI to/from LAMMPS conversion factors +------------------------------------------------------------------------- */ + +void FixMDIQMMM::unit_conversions() +{ + double angstrom_to_bohr, kelvin_to_hartree, ev_to_hartree, second_to_aut; + + MDI_Conversion_factor("angstrom", "bohr", &angstrom_to_bohr); + MDI_Conversion_factor("kelvin_energy", "hartree", &kelvin_to_hartree); + MDI_Conversion_factor("electron_volt", "hartree", &ev_to_hartree); + MDI_Conversion_Factor("second", "atomic_unit_of_time", &second_to_aut); + + // length units + + mdi2lmp_length = 1.0; + lmp2mdi_length = 1.0; + + if (lmpunits == REAL || lmpunits == METAL) { + lmp2mdi_length = angstrom_to_bohr; + mdi2lmp_length = 1.0 / angstrom_to_bohr; + } + + // energy units + + mdi2lmp_energy = 1.0; + lmp2mdi_energy = 1.0; + + if (lmpunits == REAL) { + lmp2mdi_energy = kelvin_to_hartree / force->boltz; + mdi2lmp_energy = force->boltz / kelvin_to_hartree; + } else if (lmpunits == METAL) { + lmp2mdi_energy = ev_to_hartree; + mdi2lmp_energy = 1.0 / ev_to_hartree; + } + + // force units = energy/length + + mdi2lmp_force = 1.0; + lmp2mdi_force = 1.0; + + if (lmpunits == REAL) { + lmp2mdi_force = (kelvin_to_hartree / force->boltz) / angstrom_to_bohr; + mdi2lmp_force = 1.0 / lmp2mdi_force; + } else if (lmpunits == METAL) { + lmp2mdi_force = ev_to_hartree / angstrom_to_bohr; + mdi2lmp_force = angstrom_to_bohr / ev_to_hartree; + } + + // 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); + mdi2lmp_pressure = 1.0 / lmp2mdi_pressure; + } else if (lmpunits == METAL) { + lmp2mdi_pressure = ev_to_hartree / (angstrom_to_bohr * angstrom_to_bohr * angstrom_to_bohr); + mdi2lmp_pressure = 1.0 / lmp2mdi_pressure; + } +} + +/* ---------------------------------------------------------------------- + comparison function invoked by merge_sort() + void pointer contains list of atom IDs +------------------------------------------------------------------------- */ + +int compare_IDs(const int i, const int j, void *ptr) +{ + tagint *ids = (int *) ptr; + if (ids[i] < ids[j]) return -1; + if (ids[i] > ids[j]) return 1; + return 0; +} diff --git a/src/MDI/fix_mdi_qmmm.h b/src/MDI/fix_mdi_qmmm.h new file mode 100644 index 0000000000..97ecdc2156 --- /dev/null +++ b/src/MDI/fix_mdi_qmmm.h @@ -0,0 +1,166 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/ Sandia National Laboratories + LAMMPS development team: developers@lammps.org + + 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. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS +// clang-format off +FixStyle(mdi/qmmm,FixMDIQMMM); +// clang-format on +#else + +#ifndef LMP_FIX_MDI_QMMM_H +#define LMP_FIX_MDI_QMMM_H + +#include "fix.h" +#include + +namespace LAMMPS_NS { + +class FixMDIQMMM : public Fix { + public: + FixMDIQMMM(class LAMMPS *, int, char **); + virtual ~FixMDIQMMM(); + int setmask() override; + + void init() override; + void setup(int) override; + void setup_post_neighbor() override; + void setup_pre_force(int) override; + void post_neighbor() override; + void pre_force(int) override; + void post_force(int) override; + void min_setup(int) override; + void min_post_neighbor() override; + void min_pre_force(int) override; + void min_post_force(int) override; + + int pack_forward_comm(int, int *, double *, int, int *) override; + void unpack_forward_comm(int, int, double *) override; + int pack_reverse_comm(int, int, double *) override; + void unpack_reverse_comm(int, int *, double *) override; + + double compute_scalar() override; + double compute_vector(int) override; + double memory_usage() override; + + private: + int nprocs; + int virialflag, connectflag; + int plugin; + int maxlocal; + int sumflag; + int *elements; + int mode; // QMMM method = DIRECT or POTENTIAL + + double qm_cell[9],qm_cell_displ[3]; + + double qm_energy; + double qm_virial[9], qm_virial_symmetric[6]; + + MDI_Comm mdicomm; + int natoms_exists,celldispl_exists,elements_exists,types_exists; + int stress_exists; + + int nmax; + + class Pair *pair_coul; // ptr to instance of pair coul variant + + // QM atom data structs + + int nqm; // # of QM atoms + int nqm_last,max_nqm; + + tagint *qmIDs; // IDs of QM atoms in ascending order + int *qm2owned; // index of local atom for each QM atom + // index = -1 if this proc does not own + + int *eqm,*eqm_mine; + int *tqm,*tqm_mine; + double **xqm,**xqm_mine; + double *qqm,*qqm_mine; + double *qpotential,*qpotential_mine; + double **fqm; + + double *ecoul; // peratom Coulombic energy from LAMMPS + int ncoulmax; // length of ecoul + + // MM atom data structs + + int nmm; // # of MM atoms + int nmm_last,max_nmm; + + tagint *mmIDs; // IDs of MM atoms in ascending order + int *mm2owned; // index of local atom for each MM atom + // index = -1 if this proc does not own + + int *emm,*emm_mine; + int *tmm,*tmm_mine; + double **xmm,**xmm_mine; + double *qmm,*qmm_mine; + double **fmm; + + // unit conversion factors + + int lmpunits; // REAL, METAL, or NATIVE + + double lmp2mdi_length, mdi2lmp_length; + double lmp2mdi_energy, mdi2lmp_energy; + double lmp2mdi_force, mdi2lmp_force; + double lmp2mdi_pressure, mdi2lmp_pressure; + + // methods + + void post_force_direct(int); + void post_force_potential(int); + + void reallocate_qm(); + void reallocate_mm(); + + int set_nqm(); + int set_nmm(); + + void create_qm_list(); + void create_mm_list(); + + void set_qm2owned(); + void set_mm2owned(); + + void set_box(); + + void set_xqm(int); + void set_eqm(); + void set_tqm(); + void set_qqm(); + + void set_xmm(); + void set_emm(); + void set_tmm(); + void set_qmm(); + + void send_natoms_qm(); + void send_types_qm(); + void send_elements_qm(); + + void send_box(); + void send_natoms_mm(); + void send_types_mm(); + void send_elements_mm(); + void send_charges_mm(); + + void unit_conversions(); + +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/MDI/mdi_engine.cpp b/src/MDI/mdi_engine.cpp index 93394e739a..09ca30b00c 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 118 /* ---------------------------------------------------------------------- trigger LAMMPS to start acting as an MDI engine @@ -81,14 +81,32 @@ MDIEngine::MDIEngine(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) int iarg = 0; while (iarg < narg) { if (strcmp(arg[iarg], "elements") == 0) { + const char *symbols[] = { + "H" , "He", "Li", "Be", "B" , "C" , "N" , "O" , "F" , "Ne", + "Na", "Mg", "Al", "Si", "P" , "S" , "Cl", "Ar", "K" , "Ca", + "Sc", "Ti", "V" , "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y" , "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + "Sb", "Te", "I" , "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + "Lu", "Hf", "Ta", "W" , "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U" , "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", + "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt", "Ds", + "Rg", "Cn", "Nh", "Fl", "Mc", "Lv", "Ts", "Og", + }; + int ntypes = atom->ntypes; 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); - if (elements[i] < 0 || elements[i] > MAXELEMENT) - error->all(FLERR, "Illegal mdi engine command"); + int anum; + for (anum = 0; anum < MAXELEMENT; anum++) + if (strcmp(arg[iarg + i],symbols[anum]) == 0) break; + if (anum == MAXELEMENT) + error->all(FLERR,"Invalid chemical element in mdi engine command"); + elements[i] = anum + 1; } iarg += ntypes + 1; } else @@ -1233,7 +1251,7 @@ void MDIEngine::receive_elements() MPI_Bcast(sys_types, sys_natoms, MPI_INT, 0, world); // convert from element atomic numbers to LAMMPS atom types - // use maping provided by mdi engine command + // use mapping provided by mdi engine command int ntypes = atom->ntypes; int itype; diff --git a/src/MDI/mdi_plugin.cpp b/src/MDI/mdi_plugin.cpp index 08dfd0ad1f..f02ec3bf57 100644 --- a/src/MDI/mdi_plugin.cpp +++ b/src/MDI/mdi_plugin.cpp @@ -57,14 +57,37 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) } else if (strcmp(arg[iarg], "infile") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal mdi plugin command"); infile_arg = arg[iarg + 1]; + iarg += 2; } else if (strcmp(arg[iarg], "extra") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal mdi plugin command"); extra_arg = arg[iarg + 1]; + + // do variable substitution in multiple word extra_arg + + int ncopy = strlen(extra_arg) + 1; + char *copy = utils::strdup(extra_arg); + char *work = new char[ncopy]; + int nwork = ncopy; + input->substitute(copy,work,ncopy,nwork,0); + delete[] work; + extra_arg = copy; + iarg += 2; } else if (strcmp(arg[iarg], "command") == 0) { if (iarg + 2 > narg) error->all(FLERR, "Illegal mdi plugin command"); - lammps_command = utils::strdup(arg[iarg + 1]); + lammps_command = arg[iarg + 1]; + + // do variable substitution in multiple word lammps_command + + int ncopy = strlen(lammps_command) + 1; + char *copy = utils::strdup(lammps_command); + char *work = new char[ncopy]; + int nwork = ncopy; + input->substitute(copy,work,ncopy,nwork,0); + delete[] work; + lammps_command = copy; + iarg += 2; } else error->all(FLERR, "Illegal mdi plugin command"); @@ -102,6 +125,8 @@ MDIPlugin::MDIPlugin(LAMMPS *_lmp, int narg, char **arg) : Pointers(_lmp) MDI_Launch_plugin(plugin_name, plugin_args, &world, plugin_wrapper, (void *) this); delete[] plugin_args; + delete[] extra_arg; + delete[] lammps_command; } /* ---------------------------------------------------------------------- @@ -120,7 +145,6 @@ int MDIPlugin::plugin_wrapper(void * /*pmpicomm*/, MDI_Comm mdicomm, void *vptr) // that operation will issue MDI commands to the plugin engine lammps->input->one(lammps_command); - delete[] lammps_command; // send MDI exit to plugin, which unloads the plugin diff --git a/src/lammps.cpp b/src/lammps.cpp index faf91ff0c2..1c7d12f79c 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -957,6 +957,7 @@ void LAMMPS::destroy() #if defined(LMP_PLUGIN) plugin_clear(this); #endif + delete update; update = nullptr;